Michael Freitas Gustavo

A1 publications

Non CMM publications (A1)

A Structurally Characterized Cobalt(I) σ–Alkane Complex , T. M. Boyd, B. Tegner, G. Tizzard, A. Martinez-Martinez, S. E. Neale, M. Hayward, S. Coles, S. A. Macgregor, A. S. Weller , Angewandte Chemie int. Ed. , 59 (15), 6177-6181 , 2020 , 12.257
Decoding Collagen Triple Helix Stability by Means of Hybrid DFT Simulations , M. Cutini, M. Bocus, P. Ugliengo , Journal of Physical Chemistry B , 123, 7354-7364 , 2019
Reductive Elimination at Carbon under Steric Control , D. R. Tolentino, S. E. Neale, C. J. Isaac, S. A. Macgregor, M. K. Whittlesey, R. Jazzar, G. Bertrand , JACS (Journal of the American Chemical Society) , 141 (25), 9823-9826 , 2019 , 14.695
N-Heterocyclic Carbene Non-Innocence in the Catalytic Hydrophosphination of Alkynes , W. J. M. Blackaby, S. E. Neale, C. J. Isaac, S. Sabater, S. A. Macgregor, M. K. Whittlesey , ChemCatChem , 11 (7), 1893-1897 , 2019 , 4.495
Room Temperature Iron-Catalyzed Transfer Hydrogenation and Regioselective Deuteration of Carbon-Carbon Double Bonds , M. Espinal-Viguri, S. E. Neale, N. T. Coles, S. A. Macgregor, R. L. Webster , JACS (Journal of the American Chemical Society) , 141 (1), 572-582 , 2019 , 14.695
Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations , C. Caratelli, R. Cammi, R. Chelli, M. Pagliai, G. Cardini, V. Schettino , Journal of Physical Chemistry A , 121 (46), pp 8825–8834 , 2017 , 2.847
Determination of ultra-trace amounts of prosthesis-related metals in whole blood using volumetric absorptive micro-sampling and tandem ICP – Mass spectrometry , E.B. Fernandez, K.T. Phan, L. Balcaen, M. Resano, F. Vanhaecke , Analytica Chimica Acta , 941, 1-9 , 2016
More insight in multiple bonding with valence bond theory , K. Hendrickx, B. Braida, P. Bultinck, P. C. Hiberty , Computational and Theoretical Chemistry , 1053, pp. 180-188 , 2015 , 1.368 , 96/136 [Q3]
Rationality: A Social-Epistemology Perspective , S. Wenmackers, D.E.P. Vanpoucke, I. Douven , Frontiers in Psychology , Volume 5, Article 581 , 2014
Metabonomic analysis of serum of workers occupationally exposed to arsenic, cadmium and lead for biomarker research: A preliminary study , I. Dudka, B. Kossowska, H. Senhadri, R. Latajka, J. Hajek, R. Andrzejak, J. Antonowicz-Juchniewicz, R. Gancarz , Environment International , 68,71-81 , 2014 , 5.664 , 7/215 [Q1]
Cooperative dynamics of a DNA polymerase replicating complex , S.L. Moors, P. Herdeijn, J. Robben, A. Ceulemans , Biochimica et Biophysica Acta (BBA) , 1834 (12), 2554-2563 , 2013
Multicenter Bonding in Ditetracyanoethylene Dianion: A Simple Aromatic Picture in Terms of Three-Electron Bonds , B. Braida, K. Hendrickx, D. Domin, J.P. Dinnocenzo, P. C. Hiberty , Journal of Chemical Theory and Computation (JCTC) , 9 (5), 2276–2285 , 2013 , 5.309 , 3/34 [Q1]
Reply to ‘comment on “extending hirshfeld-I to bulk and periodic materials”’ , D.E.P. Vanpoucke, I. Van Driessche, P. Bultinck , Journal of Computational Chemistry , Volume 34, Issue 5, pages 422-427 , 2013 , 4.583 , 11/56 [Q1]
Extending Hirshfeld-I to bulk and periodic materials , D.E.P. Vanpoucke, P. Bultinck, I. Van Driessche , Journal of Computational Chemistry , Volume 34, Issue 5, pages 405-417 , 2013 , 4.583 , 11/56 [Q1]
Chemoselective Allene Aziridination via Ag(I) Catalysis , J. W. Rigoli, C. D. Weatherly, B. T. Vo, R. Van Hoveln, S. E. Neale, J. M. Schomaker , Organic Letters , 15 (2), 290-293 , 2013 , 6.555
Cyclic conjugation in mono- and dicyclopenta-derivatives of anthracene and phenanthrene , I. Gutman, J. Durdevic, B. Furtula, B. Milivojevic , Indian Journal of Chemistry Section A , 47 (6), 803-807 , 2013
Anomalous cyclic conjugation in benzenoid molecules with a small number of Kekule structures , I. Gutman, S. Stankovic, R. Kovacevic, J. Durdevic, B. Furtula , Indian Journal of Chemistry Section A , 44 (9), 1751-1755 , 2013
Aqueous CSD approach for the growth of novel, lattice-tuned LaxCe1-xOδ epitaxial layers , V. Narayanan, P. Lommens, K. De Buysser, D.E.P. Vanpoucke, R. Hühne, L. Molina, G. Van Tendeloo, P. Van der Voort, I. Van Driessche , Journal of Materials Chemistry , 22 (17), 8476-8483 , 2012
Models and simulations in material science: two cases without error bars , S. Wenmackers, D.E.P. Vanpoucke , Statistica Neerlandica , 66 (3), 339-355 , 2012
Anomalous cyclic conjugation in the perylene/bisanthrene homologous series , I. Gutman, J. Durdevic , Montashefte für Chemie , 143 (2), 1649-1653 , 2012
Probability of inconsistencies in theory revision: a multi-agent model for updating logically interconnected beliefs under bounded confidence , S. Wenmackers, D.E.P. Vanpoucke, I. Douven , European Physical Journal B , 85 (1), 44 , 2012
On induced current density in the perylene/bisanthrene homologous series , S. Radenkovic, P. Bultinck, I. Gutman, J. Durdevic , Chemical Physics Letters , 552, 151-155 , 2012
Reversible Computation, Quantum Computation, and Computer Architectures in Between , A. De Vos (Alexis), M. Boes, S. De Baerdemacker , Journal of Multiple-Valued Logic and Soft Computing , 1 (SI), 67-81 , 2012
Verifying the modes of cyclic conjugation in tetrabenzo[bc,ef,op,rs]circumanthracene , I. Gutman, J. Durdevic, Z. Matovic, M. Markovic , Journal of the Serbian Chemical Society , 77 (10), 1401-1408 , 2012
Richardson-Gaudin integrability in the contraction limit of the quasispin , S. De Baerdemacker , Physical Review C , 86 (4), 044332 , 2012
Local aromaticity of the five-membered rings in acenaphthylene derivatives , S. Radenkovic, J. Durdevic, P. Bultinck , Physical Chemistry Chemical Physics (PCCP) , 14 (40), 14097-14078 , 2012
Limitations of Pauling Bond Order Concept , D. Vukicevic, J. Durdevic, I. Gutman , Polycyclic Aromatic Compounds , 32 (1), 36-47 , 2012
Cyclic conjugation in benzo- and benzocyclobutadieno-annelated terrylenes and higher rylenes , M. Markovic, J. Durdevic, I. Gutman , Journal of the Serbian Chemical Society , 77 (6), 751-759 , 2012
Phenyl-Cyclopentadienyl Rule , J. Durdevic, I. Gutman , Macedonian Jounral of Chemistry and Chemical Engineering , 31 (1), 1-15 , 2012
Beyond Benzyl Grignards: Facile Generation of Benzyl Carbanions from Styrenes , R. D. Grigg, J. W. Rigoli, R. Van Hoveln, S. E. Neale, J. M. Schomaker , Chemistry - A European Journal , 18 (30), 9391-9396 , 2012 , 5.16
The harmonic analysis of cylindrically symmetric proteins: A comparison of Dronpa and a DNA sliding clamp , G. Hu, S. Michielssens, S.L. Moors, A. Ceulemans , Journal of Molecular Graphics and Modelling , 34, 28-37 , 2012
Structure-Based Site of Metabolism Prediction for Cytochrome P450 2D6 , S.L. Moors, A.M. Vos, M.D. Cummings, H. Van Vlijmen, A. Ceulemans , Journal of Medicinal Chemistry , 54 (17), 6098-6105 , 2011
The Tamm-Dancoff Approximation as the boson limit of the Richardson-Gaudin equations for pairing , S. De Baerdemacker , Journal of Physics: Conference series , 284, 102020 , 2011
Improved Replica Exchange Method for Native-State Protein Sampling , S.L. Moors, S. Michielssens, A. Ceulemans , Journal of Chemical Theory and Computation (JCTC) , 7 (1), 231-237 , 2011
Normal Mode Analysis of Trp RNA Binding Attenuation Protein: Structure and Collective Motions , G. Hu, S. Michielssens, S.L. Moors, A. Ceulemans , Journal of Chemical Information and Modeling (JCIM) , 51 (9), 2361-2371 , 2011
Structural basis for the role of LYS220 as proton donor for nucleotidyl transfer in HIV-1 reverse transcriptase , S. Michielssens, S.L. Moors, M. Froeyen, P. Herdewijn, A. Ceulemans , Biophysical Chemistry , 157 (1-3), 1-6 , 2011
Anisotropy, geometric structure and frustration effects in molecule-based nanomagnets , G. Kamieniarz, P. Kozlowski, M. Antkowiak, P. Sobczak, T. Slusarski, D.M. Tomecka, A. Barasinski, B. Brzostowski, A. Drzewinski, A. Bienko, J. Mrozinski , Acta Physica Polonica A , 121, 5-6, 992-998 , 2011
Bond additive modeling 10. Upper and lower bounds of bond incident degree indices of catacondensed fluoranthenes , D. Vukicevic, J. Durdevic , Chemical Physics Letters , 515 (1-3), 186-189 , 2011
Electronic structure and magnetic properties of a molecular octanuclear chromium-based ring , T. Slusarski, B. Brzostowski, D.M. Tomecka, G. Kamieniarz , JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY , 11, 10 , 2011
Simulation of doping and primary radiation damage to the SiC(111) surface under bombardment by Si (N) atomic and cluster ions (N=1, 5, and 60) using classical molecular dynamics , A. Bakaev, E. Zhurkin , JOURNAL OF SURFACE INVESTIGATION-X-RAY SYNCHROTRON AND NEUTRON TECHNIQUES , 5 2, 249-255 , 2011
Triplet fluoranthenes: Aromaticity versus unpaired electrons , M. Markovic, J. Durdevic , Journal of Molecular Modeling , 17 (4), 805-810 , 2011
Local Aromaticity in Benzo- and Benzocyclobutadieno-Annelated Phenanthrenes , A.T. Balaban, I. Gutman, M. Markovic, D. Simijonovic, J. Durdevic , Polycyclic Aromatic Compounds , 31 (5), 339-349 , 2011
Cycles in Dicyclopenta-Derivatives of Benzenoid Hydrocarbons , I. Gutman, J. Durdevic , Match-Communications in Mathematical and in Computer Chemistry , 65 (3), 785-798 , 2011
Effect of benzo-annelation on cyclic conjugation , A.T. Balaban, I. Gutman, S. Jeremic, J. Durdevic , Montashefte für Chemie , 142 (1), 53-57 , 2011
Pt-induced nanowires on Ge(001): A density functional theory study , D.E.P. Vanpoucke, G. Brocks , Physical Review B , 81 (8), 085410 , 2010
Density functional theory study of Pt-induced Ge(001) reconstructions , D.E.P. Vanpoucke, G. Brocks , Physical Review B , 81 (3), 035333 , 2010
CO adsorption on Pt-induced Ge nanowires , D.E.P. Vanpoucke, G. Brocks , Physical Review B , 81 (23), 235434 , 2010
Decomposition of a Linear Reversible Computer: Digital Versus Analog , A. De Vos (Alexis), S. De Baerdemacker , International Journal of Unconventional Computing , 6 (3-4), 239-263 , 2010
On pi-electron configuration of cyclopenta-derivatives of benzenoid hydrocarbons , I. Gutman, J. Durdevic, D. Basic, D. Rasovic , Indian Journal of Chemistry Section A , 49 (7), 853-860 , 2010
Application of the package SIESTA to linear models of a molecular chromium-based ring , T. Slusarski, B. Brzostowski, D.M. Tomecka, G. Kamieniarz , Acta Physica Polonica A , 118, 5 , 2010
Correlations between Local Aromaticity Indices of Bipartite Conjugated Hydrocarbons , A.T. Balaban, J. Durdevic, I. Gutman, S. Jeremic, S. Radenkovic , Journal of Physical Chemistry A , 114 (18), 5870-5877 , 2010
On the number of Kekule structures of fluoranthene congeners , D. Vukicevic, J. Durdevic, I. Gutman , Journal of the Serbian Chemical Society , 75 (8), 1093-1098 , 2010
Criticality in the configuration-mixed interacting boson model: (2) Q(X1)Q(X2)-Q(X2)Q(X2) mixing , V. Hellemans, P. Van Isacker, S. De Baerdemacker, K. Heyde , Nuclear Physics A , 819 (1-4), 11-26 , 2009
Tryptophan Conformations Associated with Partial Unfolding in Ribonuclease T1 , S.L. Moors, A. Jonckheer, Y. Engelborghs, A. Ceulemans , Biophysical Journal , 97 (6), 1778-1786 , 2009
Collective Structures Within the Cartan-Weyl Based Geometrical Model , S. De Baerdemacker, K. Heyde, V. Hellemans , AIP Conference Proceedings , 1165, 238-239 , 2009
Spectral properties of a tractable collective Hamiltonian , S. De Baerdemacker, K. Heyde, V. Hellemans , Physical Review C , 79 (3), 034305 , 2009
Molecular dynamics study of dipalmitoylphosphatidylcholine lipid layer self-assembly onto a single-walled carbon nanotube , H. Wang, S. Michielssens, S.L. Moors, A. Ceulemans , Nano Research , 2 (12), 945-954 , 2009
Testing the PCP-rule , J. Durdevic, S. Radenkovic, I. Gutman, M. Markovic , Montashefte für Chemie , 140 (11), 1305-1309 , 2009
Quantitative study of the PCP effect , S. Radenkovic, J. Durdevic, I. Gutman , Chemical Physics Letters , 475 (4-6), 289-292 , 2009
A Regularity for Cyclic Conjugation in Acenaphyhylene, Fluoranthene and their Congeners , I. Gutman, J. Durdevic, A.T. Balaban , Polycyclic Aromatic Compounds , 29 (1), 3-11 , 2009
Cyclic conjugation in fluoranthene and its benzo-derivatives. Part 1. Catacondensed systems , J. Durdevic, I. Gutman, J. Terzic, A.T. Balaban , Polycyclic Aromatic Compounds , 29 (2), 90-102 , 2009
On pi-electron conjugation in the five-membered ring of fluoranthene-type benzenoid hydrocarbons , I. Gutman, J. Durdevic , Journal of the Serbian Chemical Society , 74 (7), 765-771 , 2009
Verifying the PCP-rule by five-center bond indices , J. Durdevic, I. Gutman, R. Ponec , Journal of the Serbian Chemical Society , 74 (5), 549-554 , 2009
Ground state configurations and melting of two-dimensional non-uniformly charged classical clusters , D.M. Tomecka, G. Kamieniarz, B. Partoens, F.M. Peeters , Journal of Physics: Condensed Matter , 21, 15, 155301 , 2009
Ground state configurations and melting of two-dimensional non-uniformly charged classical clusters , D.M. Tomecka, G. Kamieniarz, B. Partoens, F.M. Peeters , Journal of Physics: Condensed Matter , 21, 15, 155301 , 2009
Energetic properties of fluoranthenes , I. Gutman, J. Durdevic, S. Radenkovic, A. Burmudzija , Indian Journal of Chemistry Section A , 48 (2), 194-197 , 2009
Formation of Pt-induced Ge atomic nanowires on Pt/Ge(001): a density functional theory study , D.E.P. Vanpoucke, G. Brocks , Physical Review B , 77 (24), 241308(R) , 2008
Hybrid exchange-correlation functionals applied to hyperfine interactions at lanthanide and actinide impurities in Fe , D. Torumba, P. Novák, S. Cottenier , Physical Review B , 77 (15), 155101 , 2008
How Is cis−trans Isomerization Controlled in Dronpa Mutants? A Replica Exchange Molecular Dynamics Study , S.L. Moors, S. Michielssens, C. Flors, P. Dedecker, J. Hofkens, A. Ceulemans , Journal of Chemical Theory and Computation (JCTC) , 4 (6), 1012-1020 , 2008
The quadrupole collective model from a Cartan–Weyl perspective , S. De Baerdemacker, K. Heyde, V. Hellemans , Journal of Physics A: Mathematical and Theoretical , 41 (30), 304039 , 2008
Nuclear quadrupole moment of the 99Tc ground state , L.A. Errico, G. Darriba, M. Renteria, Z. Tang, H. Emmerich, S. Cottenier , Physical Review B , 77 (19), 195118 , 2008
How Do Rotameric Conformations Influence the Time-Resolved Fluorescence of Tryptophan in Proteins? A Perspective Based on Molecular Modeling and Quantum Chemistry , S.L. Moors, A. Jonckheer, M. De Maeyer, Y. Engelborghs, A. Ceulemans , Current Protein and Peptide Science , 9 (5), 427-446 , 2008
Configuration mixing in the neutron-deficient 186-196Pb isotopes , V. Hellemans, S. De Baerdemacker, K. Heyde , Physical Review C , 77 (6), 064324 , 2008
Partitioning of pi-electrons in rings of diaza-derivatives of acenes , S. Stankovic, J. Durdevic, I. Gutman, R. Milentijevic , Journal of the Serbian Chemical Society , 73 (5), 547-554 , 2008
Ab initio study on a chain model of the Cr8 molecular magnet , D.M. Tomecka, V. Bellini, F. Troiani, F. Manghi, G. Kamieniarz, M. Affronte , Physical Review B , 77, 224401 , 2008
Fluoranthene and its congeners - A graph theoretical study , I. Gutman, J. Durdevic , Match-Communications in Mathematical and in Computer Chemistry , 60 (2), 659-670 , 2008
The Hall rule in fluoranthene-type benzenoid hydrocarbons , J. Durdevic, S. Radenkovic, I. Gutman , Journal of the Serbian Chemical Society , 73 (10), 989-995 , 2008
Quadrupole collective variables in the natural Cartan–Weyl basis , S. De Baerdemacker, K. Heyde, V. Hellemans , Journal of Physics A: Mathematical and Theoretical , 40 (11), 2733 , 2007
Phase transitions in the configuration mixed interacting boson model: U(5)-O(6) mixing , V. Hellemans, P. Van Isacker, S. De Baerdemacker, K. Heyde , Acta Physica Polonica B , 38 (4), 1599-1603 , 2007
Criticality in the configuration-mixed interacting boson model: (1) U(5)-(Q)over-cap(chi)-(Q)over-cap (chi) mixing , V. Hellemans, P. Van Isacker, S. De Baerdemacker, K. Heyde , Nuclear Physics A , 789 (1-4), 164-181 , 2007
Structural characterization of the Zr4 Al3 and Hf4 Al3 compounds by means of hyperfine interaction studies , P. Wodniecki, A. Kulińska, B. Wodniecka, S. Cottenier, H.M. Petrilli, M. Uhrmacher, K.P. Lieb , EPL (Europhysics letters) , 77 (4), 43001 , 2007
A difference between the pi-electron properties of catafusenes and perifusenes , S. Gojak, S. Radenkovic, R. Kovacevic, S. Stankovic, J. Durdevic, I. Gutman , Polycyclic Aromatic Compounds , 26 (3), 197-206 , 2007
On the cycle-dependence of topological resonance energy , I. Gutman, S. Stankovic, J. Durdevic, B. Furtula , Journal of Chemical Information and Modeling (JCIM) , 47 (3), 776-781 , 2007
Solution of the Bohr Hamiltonian for soft triaxial nuclei , L. Fortunato, S. De Baerdemacker, K. Heyde , Physical Review C , 74 (1), 014310 , 2006
Interpreting Mössbauer spectra reflecting an infinite number of sites: An application to Fe1−xSi synthesized by pulsed laser annealing , A. Falepin, S. Cottenier, C.M. Comrie, A. Vantomme , Physical Review B , 74 (18), 184108 , 2006
Hyperfine interactions at lanthanide impurities in Fe , D. Torumba, V. Vanhoof, M. Rots, S. Cottenier , Physical Review B , 74 (1), 014409 , 2006
Solution of the Bohr Hamiltonian for a periodic potential with minimum at γ=π/6 , S. De Baerdemacker, L. Fortunato, V. Hellemans, K. Heyde , Nuclear Physics A , 769, 16-34 , 2006
Tryptophan Rotamers as Evidenced by X-Ray, Fluorescence Lifetimes, and Molecular Dynamics Modeling , S.L. Moors, M. Hellings, M. De Maeyer, Y. Engelborghs, A. Ceulemans , Biophysical Journal , 91 (3), 816-823 , 2006
Temperature dependence of the electric-field gradient in hcp-Cd from first principles , D. Torumba, K. Parlinski, M. Rots, S. Cottenier , Physical Review B , 74 (14), 144304 , 2006
Transfer-matrix study of critical properties of the Ising model following from the three-cluster MFRG approach , G. Kamieniarz, D.M. Tomecka , Physica Status Solidi (b) - Basic Solid State Physics , 243, 1, 322-325 , 2006
A theoretical description of energy spectra and two-neutron separation energies for neutron-rich zirconium isotopes , J.E. Garcıa-Ramos, K. Heyde, R. Fossion, V. Hellemans, S. De Baerdemacker , The European Physical Journal A - Hadrons and Nuclei , 26 (2), 221-225 , 2005
Soft triaxial rotor in the vicinity of γ = π/6 and its extensions , L. Fortunato, S. De Baerdemacker, K. Heyde , European Physical Journal , 25 (1), 439-440 , 2005
Shape coexistence in the lead isotopes using algebraic models: Description of spectroscopic and ground-state related properties , R. Fossion, V. Hellemans, S. De Baerdemacker, K. Heyde , Acta Physica Polonica B , 36 (4), 1351-1354 , 2005
Multistep radial melting in small two-dimensional classical clusters , D.M. Tomecka, B. Partoens, F.M. Peeters , Physical Review E , 71, 4, 062401 , 2005 , 2.418
Ab Initio Calculation of Hyperfine Interaction Parameters: Recent Evolutions, Recent Examples , S. Cottenier, V. Vanhoof, D. Torumba, V. Bellini, M. Cakmac, M. Rots , Hyperfine Interactions , , 2004
Global and local behaviour of nuclear ground-state properties as fingerprints to shape coexistence in the lead isotopes , R. Fossion, V. Hellemans, S. De Baerdemacker, K. Heyde , AIP Conference Proceedings , 726, 221-222 , 2004
Coordination-dependence of hyperfine interactions at impurities on fcc metal surfaces. II. Magnetic hyperfine field , V. Bellini, S. Cottenier, M. Cakmac, F. Manghi, M. Rots , Physical Review B , 70 (15), 155419 , 2004
Strain analysis in ultrathin silicide layers in Fe/CsCl-(FeSi)-Fe-57/Fe sandwiches , B. Croonenborghs, F.M. Almeida, S. Cottenier, M. Rots, A. Vantomme, J. Meersschaut , Applied Physics Letters , 85 (2), 200 , 2004
Configuration mixing in 188Pb: Band structure and electromagnetic properties , V. Hellemans, R. Fossion, S. De Baerdemacker, K. Heyde , Physical Review C , 71 (3), 034308 , 2004
Phase transitions versus shape coexistence , K. Heyde, J. Jolie, R. Fossion, S. De Baerdemacker, V. Hellemans , Physical Review C , 69 (5), 054304 , 2004
Coordination-dependence of hyperfine interactions at impurities on fcc metal surfaces. II. Magnetic hyperfine field , V. Bellini, S. Cottenier, M. Cakmac, F. Manghi, M. Rots , Physical Review B , 70 (15), 155419 , 2004
Coordination dependence of hyperfine interactions at impurities on fcc metal surfaces. I. Electric-field gradient , S. Cottenier, V. Bellini, M. Cakmac, F. Manghi, M. Rots , Physical Review B , 70 (15), 155418 , 2004
Formation and microstructure of cubic metastable iron silicides synthesized during pulsed laser annealing , A. Falepin, S. Cottenier, C.M. Comrie, O. Richard, H. Bender, G. Langouche, A. Vantomme , Hyperfine Interactions , 151-152 (1-4), 131-144 , 2003
Two-step mean-field renormalization group results for the large square Ising clusters , G. Kamieniarz, G. Musial, D.M. Tomecka , Physica Status Solidi (b) - Basic Solid State Physics , 236 , 2003
Valency of rare earths in RIn3 and RSn3: Ab initio analysis of electric-field gradients , S. Jalali Asadabadi, S. Cottenier, H. Akbarzadeh, R. Saki, M. Rots , Physical Review B , 66 (19), 195103 , 2002
Study of concentration variations in the metastable [CsCl]Fe1−xSi phase , A. Falepin, C.M. Comrie, S. Cottenier, A. Vantomme , Materials Science and Engineering: B , 89 (1-3), 386-389 , 2002
What density-functional theory can tell us about the spin-density wave in Cr , S. Cottenier, B. De Vries, J. Meersschaut, M. Rots , Journal of Physics: Condensed Matter , 14 (12), 3275 , 2002
Magnetization changes induced by 4d/5sp impurities in iron , H. Haas, S. Cottenier , Journal of Magnetism and Magnetic Materials , 226-230 (1), 1035-1037 , 2001
An Interference Approach to Perturbed Angular Correlation Spectroscopy , S. Cottenier, M. Rots , Hyperfine Interactions , 135 (1-4), 311-315 , 2001
Spin fluctuations in Y1−xScxMn2 and Y(Mn1−xAlx)2 observed by perturbed-angular-correlation spectroscopy , S. Demuynck, S.N. Mishra, A.A. Tulapurkar, S. Cottenier, J. Meersschaut, M. Rots , Physica B: Condensed Matter , 293, 3-4, 376-381 , 2001
Dynamic spin correlations in U(In1-xSnx)3 heavy-fermion compounds: A perturbed angular correlation study , S. Cottenier, S.N. Mishra, S. Demuynck, J.C. Spirlet, J. Meersschaut, M. Rots , Physical Review B , 63 (19), 195103 , 2001
Measurement of a strong atomic hyperfine field allowing the determination of nuclear g-factors in (sub)nanosecond states , K. Vyvey, G. Neyens, S. Cottenier, D.L. Balabanski, N. Coulier, R. Coussement, G. Georgiev, A. Lépine-Szily, S. Ternier, S. Teughels , Nuclear Instruments and Methods in Physics Research Section A , 462 (3), 588-595 , 2001
Hyperfine Fields and Local Structure at 4d and 5sp Impurities in bcc Iron , S. Cottenier, H. Haas , Hyperfine Interactions , 133 (1-4), 239-243 , 2001
Local Magnetism of Isolated Mo Atoms at Substitutional and Interstitial Sites in Yb Metal: Experiment and Theory , A.A. Tulapurkar, S.N. Mishra, R.G. Pillay, H.G. Salunke, G.P. Das, S. Cottenier , Physical Review Letters , 85 (9), 1978-1981 , 2000
The magnetism of UX3 compounds (X = In, Pb, Ga) from symmetry considerations and perturbed-angular-correlation spectroscopy , S. Demuynck, L. Sandratskii, S. Cottenier, J. Meersschaut, M. Rots , Journal of Physics: Condensed Matter , 12 (21), 4629 , 2000
Hyperfine fields and local lattice relaxation at 4d and 5sp impurities in bcc iron , S. Cottenier, H. Haas , Physical Review B , 62 (1), 461-467 , 2000
Longitudinal spin-density-wave ordering in thin epitaxial chromium layers , M. Rots, S. Demuynck, S. Cottenier, J. Dekoster, J. Meersschaut , Journal of Applied Physics , 85 (8), 4836 , 1999
Relationships between two-particle overlap functions and the two-body density matrix for many-fermion systems , A.N. Antonov, S.S. Dimitrova, M.V. Stoitsov, D. Van Neck, P. Jeleva , Physical Review C , 59 (2), 722-725 , 1999
Spin-density-wave magnetism in Cr studied by perturbed angular correlation spectroscopy , J. Meersschaut, J. Dekoster, S. Demuynck, S. Cottenier, B. Swinnen, M. Rots , Journal of Magnetism and Magnetic Materials , 198-199, 641-643 , 1999
Electric-field gradients used to measure atomic short range order: as a case-study , S. Cottenier, J. Meersschaut, L. Vermeire, S. Demuynck, B. Swinnen, M. Rots , The European Physical Journal B , 7 (3), 371-375 , 1999
Radiative proton-deuteron capture in a gauge invariant relativistic model , A.Y. Korchin, D. Van Neck, O. Scholten, M. Waroquier , Physical Review C , 59 (4), 1890-1905 , 1999
Correlation effects in single-particle overlap functions and one-nucleon removal reactions , M.K. Gaidarov, K.A. Pavlova, S.S. Dimitrova, M.V. Stoitsov, A.N. Antonov, D. Van Neck, H. Müther , Physical Review C , 60 (2), 024312 , 1999
Investigation of the 10B(γ,p) reaction using tagged photons , L.J. de Bever, D. Branford, J.-O. Adler, B.-E. Andersson, I. Bobeldijk, T. Davinson, R.S. Hicks, D.G. Ireland, K. Livingston, R.L.J. van der Meer, R.A. Miskimen, D. Van Neck, L. Isaksson, R.D. Page, G.A. Peterson, J. Rahighi, H. Ruijter, B. Schröder, G. van der Steenhoven, P.J. Woods, K. Wang, A.C. Schotter , Physical Review C , 58 (2), 981-986 , 1998
Mixed phase in cubic and hexagonal HoMn2111Cd PAC and 119Sn, 57Fe Mössbauer studies , S. Cottenier, J. Meersschaut, S. Demuynck, B. Swinnen, M. Rots, K. Krop, J. Marzec, J. Żukrowski, J. Przewoźnik, E. Japa , Journal of Magnetism and Magnetic Materials , 177-181 (2), 1083-1084 , 1998
The magnetic structure of UIn3: PAC on a polycrystal , S. Cottenier, S. Demuynck, D. Kaczorowski, J.C. Spirlet, J. Meersschaut, M. Rots , Journal of Physics: Condensed Matter , 10 (37), 8381 , 1998
Single-particle properties in self-bound systems , D. Van Neck, M. Waroquier , Physical Review C , 58 (6), 3359-3367 , 1998
Spin-density-wave magnetism in layered chromium studied by perturbed-angular-correlation spectroscopy , J. Meersschaut, J. Dekoster, S. Demuynck, S. Cottenier, B. Swinnen, M. Rots , Physical Review B , 57 (10), R5575-R5578 , 1998
Center-of-mass effects on the quasihole spectroscopic factors in the 16O(e,e′p) reaction , D. Van Neck, M. Waroquier, A.E.L. Dieperink, S.C. Pieper, V.R. Pandharipande , Physical Review C , 57 (5), 2308-2315 , 1998
Energy-resolved Mössbauer spectroscopy with broad-band synchrotron radiation , G. Neyens, J. Odeurs, R. Coussement, C. L'abbé, S. Cottenier, J. Ladrière , Hyperfine Interactions , 000 (1-4), 341-344 , 1998
Radial Dependence of the Nucleon Effective Mass in 10B , L.J. de Bever, H.P. Blok, R.S. Hicks, C.W. De Jager, N. Kalantar-Nayestanaki, J.J. Kelly, L. Lapikás, R.A. Miskimen, D. Van Neck, G.A. Peterson, G. van der Steenhoven, H. De Vries , Physical Review Letters , 80 (18), 3924-3927 , 1998
Structural and Magnetic Ordering of Chromium in Ag/Cr Multilayers , S. Demuynck, J. Meersschaut, J. Dekoster, B. Swinnen, R. Moons, A. Vantomme, S. Cottenier, M. Rots , Physical Review Letters , 81 (12), 2562-2565 , 1998
Production of e+ e− pairs in proton-deuteron capture to 3He , A.Y. Korchin, D. Van Neck, M. Waroquier, O. Scholten, A.E.L. Dieperink , Physics Letters B , 441 (1-4), 17-26 , 1998
Comment on "Oscillation of the Fe and Co magnetic moments near the sharp (1 -1 0) Fe/Co interface" , B. Swinnen, J. Meersschaut, J. Dekoster, G. Langouche, S. Cottenier, S. Demuynck, M. Rots , Physical Review Letters , 80 (7), 1569-1569 , 1998
Systematic study of Coulomb distortion effects in exclusive (e,e′p) reactions , V. Van der Sluys, J. Ryckebusch, M. Waroquier , Physical Review C , 55 (4), 1982-1997 , 1997
Photon-induced proton knockout from 208Pb and 12C , E.C. Aschenauer, C. Van den Abeele, J.-O. Adler, B.-E. Andersson, L.J. de Bever, I. Bobeldijk, D. Branford, S.A. Bulychjov, T. Davinson, K. Hansen, D.G. Ireland, L. Isaksson, D. Ivanov, D.G. Johnstone, A. Khanov, L. Lapikás, R.A. Lindgren, G. De Meyer, D. Van Neck, B. Nilsson, H. Ruijter, D. Ryckbosch, A. Sandell, A.C. Shotter, B. Schröder, V. Van der Sluys, G. van der Steenhoven, P. Svensson, M.A. van Uden, R.E. Van de Vyver , Nuclear Physics A , 615 (1), 33-51 , 1997
Perturbed angular correlation study of 3d transition metal multilayers , B. Swinnen, J. Meersschaut, J. Dekoster, S. Demuynck, S. Cottenier, M. Rots , Physica B: Condensed Matter , 237-238, 244-246 , 1997
Nucleon-nucleon correlations and the Coulomb Displacement Energy , D. Van Neck, M. Waroquier, K. Heyde , Heavy Ion Physics , 6 (1-4), 29-36 , 1997
Oscillation of the Fe and Co magnetic moments at the sharp (1–10) Fe/Co interface and temperature dependence of the near interface moments , B. Swinnen, J. Dekoster, J. Meersschaut, S. Demuynck, S. Cottenier, G. Langouche, M. Rots , Journal of Applied Physics , 81 (8), 4343 , 1997
Oscillation of the Fe and Co Magnetic Moments near the Sharp (1-10) Fe/Co Interface , B. Swinnen, J. Meersschaut, J. Dekoster, G. Langouche, S. Cottenier, S. Demuynck, M. Rots , Physical Review Letters , 78 (2), 362-365 , 1997
Nuclear overlap functions determined by the asymptotic behavior of the one-body density matrix , D. Van Neck, L. Van Daele, Y. Dewulf, M. Waroquier , Physical Review C , 56 (3), 1398-1409 , 1997
Structure and magnetism of BCC-Fe/Co multilayers studied by means of perturbed angular correlation spectroscopy , B. Swinnen, J. Dekoster, J. Meersschaut, S. Demuynck, S. Cottenier, G. Langouche, M. Rots , Journal of Magnetism and Magnetic Materials , 175 (1-2), 23-32 , 1997
Long-range correlations in finite nuclei: comparison of two self-consistent treatments , Y. Dewulf, D. Van Neck, L. Van Daele, M. Waroquier , Physics Letters B , 396, 7-14 , 1997
Spatial and temperature dependence of magnetic moment perturbations near the (1-10) Fe/Co interface , B. Swinnen, J. Dekoster, J. Meersschaut, S. Cottenier, S. Demuynck, G. Langouche, M. Rots , Applied Physics Letters , 70 (24), 3302 , 1997
Thermal lattice expansion and out-of-plane relaxation of bcc-Co in Fe/Co multilayers observed with perturbed angular correlation spectroscopy , B. Swinnen, J. Dekoster, J. Meersschaut, S. Demuynck, G. Langouche, M. Rots , EPL (Europhysics letters) , 37 (9), 621 , 1997
Magnetic and structural properties of Cr in Ag/Cr(001) multilayers , S. Demuynck, J. Meersschaut, J. Dekoster, R. Moons, B. Swinnen, S. Cottenier, M. Rots , Journal of Magnetism and Magnetic Materials , 165 (1-3), 462-464 , 1997
Electroinduced two-nucleon knockout and correlations in nuclei , J. Ryckebusch, V. Van der Sluys, K. Heyde, H. Holvoet, W. Van Nespen, M. Waroquier, M. Vanderhaeghen , Nuclear Physics A , 624 (4), 581-622 , 1997
Pion and photon induced reactions on the nucleon in a unitary model , O. Scholten, A.Y. Korchin, V. Pascalutsa, D. Van Neck , Physics Letters B , 384 (1-4), 13-19 , 1996
Exclusive (e,e′p) reaction at high missing momenta , V. Van der Sluys, J. Ryckebusch, M. Waroquier , Physical Review C , 54 (3), 1322-1328 , 1996
Natural orbitals, overlap functions, and mean-field orbitals in an exactly solvable A-body system , D. Van Neck, A.E.L. Dieperink, M. Waroquier , Physical Review C , 53 (5), 2231-2242 , 1996
Time-integrated nuclear resonant forward scattering of synchrotron radiation , R. Coussement, S. Cottenier, C. L'abbé , Physical Review B , 54 (22), 16003-16009 , 1996
The mass-dependence of meson-exchange currents in the reaction (gamma,p) , E.C. Aschenauer, I. Bobeldijk, D.G. Ireland, L. Lapikás, D. Van Neck, B. Schröder, V. Van der Sluys, G. van der Steenhoven, R.E. Van de Vyver , Physics Letters B , 389 (3), 470-474 , 1996
Reply to ‘‘Comment on ‘Multinucleon mechanisms in (γ,N) and (γ,NN) reactions’ ’’ , J. Ryckebusch, L. Machenil, M. Vanderhaeghen, V. Van der Sluys, M. Waroquier , Physical Review C , 54 (6), 3313-3314 , 1996
Low-energy theorems for virtual nucleon-nucleon bremssrahlung; formalism and results , A.Y. Korchin, O. Scholten, D. Van Neck , Nuclear Physics A , 602 (3-4), 423-448 , 1996
Single-particle properties in an exactly solvable $A$-body system , D. Van Neck, A.E.L. Dieperink, M. Waroquier , Zeitschrift für Physik , 355 (2), 107-109 , 1996
A perturbed angular correlation study of Fe/Co multilayers on (10)-GaAs , B. Swinnen, J. Dekoster, J. Meersschaut, S. Demuynck, S. Cottenier, M. Rots , Journal of Magnetism and Magnetic Materials , 156 (1-3), 71-72 , 1996
Spectral function for finite nuclei in the local-density approximation , D. Van Neck, A.E.L. Dieperink, E. Moya de Guerra , Physical Review C , 51 (4), 1800-1808 , 1995
Short-range correlations in (e,e′p) and (e,e′pp) reactions on complex nuclei , J. Ryckebusch, M. Vanderhaeghen, K. Heyde, M. Waroquier , Physics Letters B , 350 (1), 1-7 , 1995
Perturbed angular correlation analysis of the magnetic state in the pseudo-binary system U(In1−xSnx)3 , S. Cottenier, A. Toye, J.C. Spirlet, J.M. Winand, M. Rots , Journal of Magnetism and Magnetic Materials , 140-144 (2), 1263-1264 , 1995
Pion photoproduction through the Δ resonance region: relativistic versus non-relativistic unitary models , M. Vanderhaeghen, K. Heyde, J. Ryckebusch, M. Waroquier , Nuclear Physics A , 595 (2), 219-258 , 1995
Two-body currents in inclusive electron scattering , V. Van der Sluys, J. Ryckebusch, M. Waroquier , Physical Review C , 51 (5), 2664-2670 , 1995
On meson-exchange and Δ-isobar currents in the two-nucleon photoabsorption mechanism , M. Vanderhaeghen, L. Machenil, J. Ryckebusch, M. Waroquier , Nuclear Physics A , 580 (4), 551-576 , 1994
Effects of meson-exchange currents on the (e→,e’p) structure functions , V. Van der Sluys, J. Ryckebusch, M. Waroquier , Physical Review C , 49 (5), 2695-2703 , 1994
Effects of the final-state interaction in (γ, pn) and (γ, pp) processes , J. Ryckebusch, M. Vanderhaeghen, L. Machenil, M. Waroquier , Nuclear Physics A , 568 (4), 828-854 , 1994
Dilepton production from virtual bremsstrahlung induced by proton capture , D. Van Neck, A.E.L. Dieperink, O. Scholten , Nuclear Physics A , 574 (4), 643-658 , 1994
Two-nucleon knockout contributions to the 12C(e, e′p) reaction in the dip and Δ (1232) regions , J. Ryckebusch, V. Van der Sluys, M. Waroquier, L.J.H.M. Kester, W.H.A. Hesselink, E. Jans, A. Zondervan , Physics Letters B , 333 (3-4), 310-315 , 1994
Multinucleon mechanisms in (γ,N) and (γ,NN) reactions , J. Ryckebusch, L. Machenil, M. Vanderhaeghen, V. Van der Sluys, M. Waroquier , Physical Review C , 49 (5), 2704–2715 , 1994
Absorption mechanisms in photon induced two-body knockout , L. Machenil, M. Vanderhaeghen, J. Ryckebusch, M. Waroquier , Physics Letters B , 316 (1), 17-22 , 1993
Proton hole states in 208Pb, studied by means of a self-consistent solution of the second-order Dyson equation for single-particle propagators , D. Van Neck, M. Waroquier, V. Van der Sluys, K. Heyde , Nuclear Physics A , 563 (1), 1-20 , 1993
Fragmentation of single-particle strength in spherical open-shell nuclei: Application to the spectral functions in 142Nd , V. Van der Sluys, D. Van Neck, M. Waroquier, J. Ryckebusch , Nuclear Physics A , 551 (2), 210-240 , 1993
Do proton-neutron pairs behave like quasideuterons in the photoabsorption process? , J. Ryckebusch, L. Machenil, M. Vanderhaeghen, M. Waroquier , Physics Letters B , 291 (3), 213-217 , 1992
Occupation numbers in a shell-model approach , D. Van Neck, M. Waroquier, V. Van der Sluys, J. Ryckebusch , Physics Letters B , 274 (2), 143-148 , 1992
Electron-induced proton knock-out from 30Si, 31P and 32S , J. Wesseling, C.W. De Jager, L. Lapikás, H. De Vries, M.N. Harakeh, N. Kalantar-Nayestanaki, L.W. Fagg, R.A. Lindgren, D. Van Neck , Nuclear Physics A , 547 (3), 519-541 , 1992
Meson exchange currents and high-resolution (γ,p) reactions , J. Ryckebusch, K. Heyde, L. Machenil, D. Ryckbosch, M. Vanderhaeghen, M. Waroquier , Physical Review C , 46 (3), R829-R832 , 1992
Proton spectral functions for the hole states in 89Y using a self-consistent microscopic formalism , D. Van Neck, M. Waroquier, J. Ryckebusch , Physics Letters B , 249 (2), 157-162 , 1990
Study of 116sn via neutron pickup and proton stripping reactions , J.M. Schippers, J.M. Schreuder, S.Y. Van Der Werf, K. Allaart, N. Blasi, M. Waroquier , Nuclear Physics A , 510 (1), 70-92 , 1990
Coincidence 58Ni(e, e′pi) cross sections at moderate energy and momentum transfer , J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Nuclear Physics A , 505 (3-4), 755-778 , 1989
(e, e' p) study of the continuum of 58Ni above the giant resonance re , K. Reiner, P. Grabmayr, G. Mauser, G. Mertens, G.J. Wagner, J. Friedrich, N. Voegler, K.T. Knöpfle, J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Physics Letters B , 228 (1), 31-36 , 1989
Equivalence of the spherical and deformed shell-model approach to intruder states , K. Heyde, C. De Coster, J. Ryckebusch, M. Waroquier , Physics Letters B , 218 (3), 287-290 , 1989
Aspects of the final-state interaction and long-range correlations in quasi-elastic (e, e′p) and (e, e′n) reactions , J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Nuclear Physics A , 503 (3-4), 694-722 , 1989
On the separation between the longitudinal and transverse strength in quasi-elastic (e, e′p) reactions , J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Physics Letters B , 222 (2), 183-187 , 1989
Quasi-elastic 16O(e, e′ p) cross sections in a self-consistent microscopic model , J. Ryckebusch, K. Heyde, D. Van Neck, M. Waroquier , Physics Letters B , 216 (3-4), 252-256 , 1989
Intruder states in odd-mass and odd-odd nuclei , K. Heyde, J. Ryckebusch, M. Waroquier, L.J. Wood , Nuclear Physics A , 484 (2), 275-294 , 1988
An RPA model for the description of one-nucleon emission processes and application to 16O(γ, N) reactions , J. Ryckebusch, M. Waroquier, K. Heyde, J. Moreau, D. Ryckbosch , Nuclear Physics A , 476 (2), 237-271 , 1988
Core polarization and quenching in stretched spin states: Case study of the 9- Ex=3.522 MeV state in 116Sn , S.Y. Van Der Werf, J.M. Schippers, N. Blasi, G.T. Emery, M.N. Harakeh, C.W. De Jager, M. Waroquier , Physical Review C , 36 (5), 1796-1806 , 1987
A shell-model description of 0+ intruder states in even-even nuclei , K. Heyde, J. Jolie, J. Moreau, J. Ryckebusch, M. Waroquier, P. Van Duppen, M. Huyse, L.J. Wood , Nuclear Physics A , 466 (2), 189-226 , 1987
Mixing Of The Ground Band And 2-Particle 4-Hole Intruder Band In Cd-110 , D. Kusnezov, A. Bruder, V. Ionescu, J. Kern, M. Rast, K. Heyde, P. Van Isacker, J. Moreau, M. Waroquier, R.A. Meyer , Helvetica Physica Acta , 60 (3), 456-463 , 1987
A mean-field description of (γ, pi) cross sections at medium energies , J. Ryckebusch, M. Waroquier, K. Heyde, D. Ryckbosch , Physics Letters B , 194 (4), 453-458 , 1987
Rearrangement effects in shell-model calculations using density-dependent interactions , M. Waroquier, J. Ryckebusch, J. Moreau, K. Heyde, N. Blasi, S.Y. Van Der Werf, G. Wenes , Physics Reports , 148 (5), 249-306 , 1987
High-spin 1p-1h configurations in 116Sn and their fragmentation as seen in the reactions , 116Sn(e, e′), 115In(3He, d) and 115In(α, t) , S.Y. Van Der Werf, N. Blasi, M.N. Harakeh, G. Wenes, A.D. Bacher, G.T. Emery, C.W. Glover, W.P. Jones, H.J. Karwowski, H. Nann, C. Olmer, P. Den Heijer, C.W. De Jager, H. De Vries, J. Ryckebusch, M. Waroquier , Physics Letters B , 166 (4), 372-378 , 1986
Charge density differences and the nulcear incompressibility , J. Bartel, G. Wenes, M. Waroquier, J. Ryckebusch , Modern Physics Letters A (MPLA) , 01, 509 , 1986
A new prescription for determining particle-hole interactions near closed shells , K. Heyde, J. Jolie, J. Moreau, J. Ryckebusch, M. Waroquier, L.J. Wood , Physics Letters B , 176 (3-4), 255-259 , 1986
Mixed-symmetry states in the neutron-proton interacting boson model , O. Scholten, K. Heyde, P. Van Isacker, J. Jolie, J. Moreau, M. Waroquier, J. Sau , Nuclear Physics A , 438 (1), 41-77 , 1985
Multilevel description of the Rh isotopes in the interacting boson-fermion model , J. Jolie, P. Van Isacker, K. Heyde, J. Moreau, G. van Landeghem, M. Waroquier , Nuclear Physics A , 438 (1), 15-28 , 1985
The U(5) → O(6) transition in the U(612) supersymmetry scheme and its application to the odd-A Rh isotopes , P. Van Isacker, J. Jolie, K. Heyde, M. Waroquier, J. Moreau, O. Scholten , Physics Letters B , 149 (1-3), 26-30 , 1984
Interaction between neutron particle-hole and octupole core-coupled states in N = 83 nuclei , R.A. Meyer, K. Heyde, P. Van Isacker, M. Waroquier, J. Moreau, L.J. Wood , Physics Letters B , 140 (3-4), 159-162 , 1984
Triaxial shapes in the interacting boson model , K. Heyde, P. Van Isacker, M. Waroquier, J. Moreau , Physical Review C , 29 (4) 1420-1427 , 1984
Evidence for very large deformation in neutron deficient nuclei with Z≃40 , K. Heyde, J. Moreau, M. Waroquier , Physical Review C , 29 (5), 1859-1871 , 1984
M1 transition strengths in the neutron-proton interacting boson model , P. Van Isacker, K. Heyde, J. Jolie, M. Waroquier, J. Moreau, O. Scholten , Physics Letters B , 144 (1-2), 1-4 , 1984
The level structure of 114Cd from (n, γ) and (d, p) studies , A. Mheemeed, K. Schreckenbach, G. Barreau, H.R. Faust, H.G. Börner, R. Brissot, P. Hungerford, H.H. Schmidt, H.J. Scheerer, T. von Egidy, K. Heyde, L.J. Wood, P. Van Isacker, M. Waroquier, G. Wenes, M.L. Stelts , Nuclear Physics A , 412 (1-2), 113-140 , 1984
High-spin states and the boson cutoff in rotational nuclei: Application to even-even Dy nuclei , K. Heyde, J. Jolie, P. Van Isacker, J. Moreau, M. Waroquier , Physical Review C , 29 (4), 1428-1443 , 1984
An effective Skyrme-type interaction for nuclear structure calculations: (II). Excited-state properties , M. Waroquier, G. Wenes, K. Heyde , Nuclear Physics A , 404 (2), 298-332 , 1983
g-boson excitations in the interacting boson model , K. Heyde, P. Van Isacker, M. Waroquier, G. Wenes, Y. Gigase, J. Stachel , Nuclear Physics A , 398 (2), 235-252 , 1983
Influence of 2p-2h ground state correlations on charge distributions of doubly-closed shell nuclei , M. Waroquier, J. Bloch, G. Wenes, K. Heyde , Physical Review C , 28 (4), 1791-1797 , 1983
Coexistence in odd-mass nuclei , K. Heyde, P. Van Isacker, M. Waroquier, L.J. Wood, R.A. Meyer , Physics Reports , 102 (5-6), 291-393 , 1983
An effective Skyrme-type interaction for nuclear structure calculations: (I). Ground-state properties , M. Waroquier, K. Heyde, G. Wenes , Nuclear Physics A , 404 (2), 269-297 , 1983
Structure of the energy levels of 53, 55, 57Mn from the (d, 3He) reaction on iron isotopes at 80 MeV , N.G. Puttaswamy, W. Oelert, A. Djaloeis, C. Mayer-Böricke, P. Turek, P.W.M. Glaudemans, B.C. Metsch, K. Heyde, M. Waroquier, P. Van Isacker, G. Wenes, V. Lopac, V. Paar , Nuclear Physics A , 401 (2), 269-302 , 1983
Nuclear temperature effects in the scission-point model of nuclear fission , J. Moreau, K. Heyde, M. Waroquier , Physical Review C , 28 (4), 1640-1647 , 1983
High-spin states and the boson cutoff in rotational nuclei: Application to even-even Dy nuclei , K. Heyde, J. Jolie, P. Van Isacker, J. Moreau, M. Waroquier , Physical Review C , 29 (4), 1428-1443 , 1983
Projected quasiparticles calculations in the heavy N=82 isotones , G. Wenes, K. Heyde, M. Waroquier, P. Van Isacker , Physical Review C , 26 (4), 1692-1700 , 1982
The importance of intruder states in 114Cd , K. Schreckenbach, A. Mheemeed, G. Barreau, T. von Egidy, H.R. Faust, H.G. Börner, R. Brissot, K. Heyde, P. Van Isacker, M. Waroquier, G. Wenes , Physics Letters B , 110 (5), 364-368 , 1982
An extension of the interacting boson model and its application to the even-even Gd isotopes , P. Van Isacker, K. Heyde, M. Waroquier, G. Wenes , Nuclear Physics A , 380 (3), 383-409 , 1982
Description of the low-lying levels in 112,114Cd , K. Heyde, P. Van Isacker, M. Waroquier, G. Wenes, M. Sambataro , Physical Review C , 25 (6), 3160-3177 , 1982
The hexadecapole degree of freedom in rotational nuclei , P. Van Isacker, K. Heyde, M. Waroquier, G. Wenes , Physics Letters B , 104 (1), 5-10 , 1981
Collective bands in doubly-even Sn nuclei: Energy spectra and electromagnetic decay properties , G. Wenes, P. Van Isacker, M. Waroquier, K. Heyde, J. Van Maldeghem , Physical Review C , 23 (5), 2291-2304 , 1981
Collective bands in doubly-even Sn nuclei: Energy spectra and electromagnetic decay properties , G. Wenes, P. Van Isacker, M. Waroquier, K. Heyde, J. Van Maldeghem , Physical Review C , 23 (5), 2291-2304 , 1981
The decay of mass-separated 99g, mAg , M. Huyse, K. Cornelis, G. Lhersonneau, J. Verplancke, W.B. Walters, K. Heyde, P. Van Isacker, M. Waroquier, G. Wenes, H. Vincx , Nuclear Physics A , 352 (2), 247-266 , 1981
Transition probabilities between the first excited state and the ground state in the N = 81 nuclei 139Ce, 141Nd, 143Sm and 145Gd , M.C. Abreu, V. Berg, J. Qms, K. Heyde, M. Waroquier, P. Van Isacker, G. Wenes , Nuclear Physics A , 349 (3-4), 301-308 , 1980
Unified description of odd-mass In nuclei. III. Application to 119,121In , K. Heyde, M. Waroquier, P. Van Isacker , Physical Review C , 22 (3), 1267-1278 , 1980
Studies of single-neutron holes in the transitional nuclei N = 83–89: The 142Ce(d, t)141Ce and 142Ce(3He, α)141Ce pick-up reactions , J.R. Lien, G. Løvhøiden, K. Aareskjold, S. El Kazzaz, C. Ellegaard, K. Heyde, M. Waroquier, P. Van Isacker, H. Vincx, J.R. Rekstad, P. Kleinheinz , Nuclear Physics A , 324 (1), 141-159 , 1979
Possible evidence for deformed 7-/2 states in N = 29 nuclei , K. Heyde, M. Waroquier, P. Van Isacker, H. Vincx , Nuclear Physics A , 318 (3), 381-389 , 1979
Extended-Skyrme-force calculation: Theoretical description and application to Ca and Sn isotopes , M. Waroquier, J. Sau, K. Heyde , Physical Review C , 19 (5), 1983-2001 , 1979
Collective bands in even mass Sn isotopes , J. Bron, W.H.A. Hesselink, A. Van Poelgeest, J.J.A. Zalmstra, M.J. Uitzinger, H. Verheul, K. Heyde, M. Waroquier, H. Vincx, P. Van Isacker , Nuclear Physics A , 318 (3), 335-351 , 1979
Collective and noncollective excitations in odd-even N=83 nuclei , P. Van Isacker, K. Heyde, M. Waroquier, H. Vincx , Physical Review C , 19 (2), 498-505 , 1979
The extended Skyrme force versus realistic interactions: Application on 42Ca , M. Waroquier, K. Heyde, P. Van Isacker, H. Vincx , Physics Letters B , 83 (1), 9-14 , 1979
Study of isobaric analogue resonances in f-p shell nuclei: A unified-model description , K. Heyde, M. Waroquier, P. Van Isacker, H. Vincx, S. Galés, V. Paar , Nuclear Physics A , 303 (3), 313-332 , 1978
Unified description of odd-mass In nuclei. III. Application to 119,121In , K. Heyde, M. Waroquier, P. Van Isacker , Physical Review C , 22 (3), 1267-1278 , 1978
An orthonormalization method: Theory and application to the j-j coupling of fermions in a single j-shell , J. Sau, K. Heyde, M. Waroquier , Nuclear Physics A , 298 (1), 93-108 , 1978
Magnetic moment of the Jπ=6+ isomeric level in 134Te , K. Heyde, M. Waroquier, P. Van Isacker, H. Vincx , Physical Review C , 16 (1), 489-492 , 1977
Description of positive parity bands in odd-mass in isotopes , K. Heyde, M. Waroquier, P. Van Isacker, H. Vincx , Nuclear Physics A , 292 (1-2), 237-252 , 1977
Deformed 9/2+ proton-hole states in odd-A I nuclei , D.B. Fossan, M. Gai, A.K. Gaigalas, D.M. Gordon, R.E. Shroy, K. Heyde, M. Waroquier, H. Vincx, P. Van Isacker , Physical Review C , 15 (5), 1732-1737 , 1977
The Jπ = 9/2+ bands in odd-mass Sb and I isotopes: Evidence for deformed states? , P. Van Isacker, M. Waroquier, H. Vincx, K. Heyde , Nuclear Physics A , 292 (1-2), 125-143 , 1977
Microscopic structure of nuclei from scattering through isobaric analogue resonances , K. Heyde, M. Waroquier, H. Vincx , Physics Reports , 26 (6), 227-291 , 1976
Coexistence of spherical and deformed states near closed shells , K. Heyde, M. Waroquier, H. Vincx, P. Van Isacker , Physics Letters B , 64 (2), 135-139 , 1976
Equivalence of vibrational and rotational description of odd-mass In-isotopes , K. Heyde, M. Waroquier, P. Van Isacker, H. Vincx , Bulletin of the American Physical Society , 21 (8), 1003 , 1976
Antisymmetry in the three-nucleon-interaction matrix elements , M. Waroquier, K. Heyde, H. Vincx , Physical Review C , 13 (4), 1664-1673 , 1976
Unified description of odd-mass In-nuclei , K. Heyde, M. Waroquier, H. Vincx, P. Van Isacker , Bulletin of the American Physical Society , 21 (8), 1002 , 1976
Coupling between collective and generalized neutron particle-hole excitations: Application to 142Nd , K. Heyde, M. Waroquier, H. Vincx , Nuclear Physics A , 241 (2), 219-228 , 1975
On the systematics of the li13/2 single-particle level in the N=83 isotones , K. Heyde, M. Waroquier, H. Vincx , Physics Letters B , 57 (5), 429-432 , 1975
Possible evidence for microsecond shape isomerism in Tl isotopes , J. Uyttenhove, K. Heyde, H. Vincx, M. Waroquier , Nuclear Physics A , 241 (1), 135-143 , 1975
A phase-consistent derivation of the electromagnetic multipole operators , M. Waroquier, K. Heyde, H. Vincx , Physica A , 80 (5), 465-489 , 1975
Correction , M. Waroquier , Physica A , 81 (4), 633-633 , 1975
Nuclear structure of the heavyN=82 isotones:144Sm and146Gd , M. Waroquier, K. Heyde , Zeitschrift für Physik , 268 (1), 11-18 , 1974
Generalized neutron particle-hole states in an extended unified model , K. Heyde, M. Waroquier, H. Vincx , Nuclear Physics A , 234 (1), 216-252 , 1974
On the perturbation approach to the particle-vibration coupling model , G. Vanden Berghe, M. Waroquier , Annals of Physics , 78 (2), 467-495 , 1973
Generalized neutron particle-hole states in an extended unified-model description , K. Heyde, G. Vanden Berghe, M. Waroquier , Physics Letters B , 43 (1), 1–5 , 1973
Core polarization corrections to magnetic dipole moments and transitions , G. Vanden Berghe, K. Heyde, M. Waroquier , Zeitschrift für Physik , 259 (1,) 37-44 , 1973
Isobaric analog resonance properties in a unified model calculation , G. Vanden Berghe, K. Heyde, M. Waroquier , Physics Letters B , 38 (7), 467-470 , 1972
On the coexistence of quadrupole and octupole vibrations in 145Sm , G. Vanden Berghe, M. Waroquier , Nuclear Physics A , 196 (2), 303–311 , 1972
The Jπ=11-/2(2) isomeric state in the odd-protonN = 82 nuclei , M. Waroquier, G. Vanden Berghe , Physics Letters B , 41 (3), 267-270 , 1972
Unified model calculations for the N = 83 nuclei , G. Vanden Berghe, K. Heyde, M. Waroquier , Nuclear Physics A , 165(3), 662–672 , 1971
Shell-model calculations on the N=82 odd-proton nuclei (II) , K. Heyde, M. Waroquier, A. Buekenhoudt , Nuclear Physics A , 167(3), 545–576 , 1971
On quasiparticle interactions in the spherical N = 82 doubly even nuclei , M. Waroquier, K. Heyde , Nuclear Physics A , 164 (1), 113–139 , 1971
On the nature of the isometric state in the doubly-even N = 82 nuclei , K. Heyde, M. Waroquier, G. Vanden Berghe , Physics Letters B , 35(3), 211–213 , 1971
Shell-model calculations on the N=82 odd-proton nuclei (I) , M. Waroquier, K. Heyde, A. Bronselaer , Nuclear Physics A , 144(3), 481–501 , 1970
A set of single-particle self-energies for the N=82 nuclei , K. Heyde, M. Waroquier , Physics Letters B , 29 (1969), 147-149 , 1969

A2 publications

2014

Comment on 'Europium doping induced symmetry deviation and its impact on the second harmonic generation of doped ZnO nanowires' , D.E.P. Vanpoucke , Nanotechnology , Vol 25, Issue 45, article number 458001 , 2014 , 3.672 , 19/136 [Q1]

2009

Multi-aspect modelling and quantum effects in molecular nanomagnets , D.M. Tomecka , ACTA PHYSICAE SUPERFICIERUM , 11 , 2009
Multi-aspect modelling and quantum effects in molecular nanomagnets , G. Kamieniarz, M. Antkowiak, P. Sobczak, T. Slusarski, D.M. Tomecka, P. Kozlowski, A. Barasinski, A. Drzewinski, J. Klak, A. Bienko, J. Mrozinski, V. Bellini, F. Troiani, F. Manghi, M. Affronte, A. Olivieri, F. Tuna, G.A. Timco, R.E.P. Winpenny , ACTA PHYSICAE SUPERFICIERUM , 11 , 2009

2008

A Chain Model Approach To The Chromium-Based Molecular Rings , D.M. Tomecka, V. Bellini, F. Troiani, F. Manghi, G. Kamieniarz , Lecture Notes in Computer Science , 6127 , 2008

2006

Nuclear equation of state and the structure of neutron stars , A.E.L. Dieperink, D. Van Neck, Y. Dewulf, V. Rodin , Nato Science series: Superdense QCD Matter and Compact Stars , 20 (1), 1742-6588 | ISSN 1742-6588 (Print) ISSN 1742-6596 (Online) , 2006

2002

Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions , V. Van Speybroeck, K. Hemelsoet, M. Waroquier, G.B. Marin , Journal of Computational Methods in Sciences and Engineering , 2, 315 - 318 (from The Fourth European Conference on Computational Chemistry (EUCO-CC4)) , 2002

B publications

P1 publications

Honorary lectureships

Unraveling complex chemical and physical transformations in nanoporous materials at operating conditions , V. Van Speybroeck , Moscowitz Memorial Lectureship in Chemistry , Minneapolis, MN, USA , Tue, 05/02/2019
Modeling nanoporous materials at the nanoscale , V. Van Speybroeck , Eindhoven University of Technology , Eindhoven, The Netherlands , Thu, 13/09/2018
Modeling complex chemical and physical transformations in nanoporous materials at operating conditions , V. Van Speybroeck , Eindhoven University of Technology , Eindhoven, The Netherlands , Wed, 12/09/2018
Modeling complex chemical and physical transformations in nanoporous materials at operating conditions , V. Van Speybroeck , Twente University , Twente, The Netherlands , Tue, 11/09/2018
Modeling complex chemical and physical transformations in nanoporous materials at operating conditions , V. Van Speybroeck , Utrecht University , Utrecht, The Netherlands , Thu, 06/09/2018
Modeling nanoporous materials at the nanoscale , V. Van Speybroeck , Utrecht University , Utrecht, The Netherlands , Wed, 05/09/2018

Talks

Posters

2003

Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 03/12/2003
DFT-based Reactivity Indices within Radical Reactions , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 03/12/2003
DFT-based Reactivity Indices within Radical Reactions , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium: 6th meeting (QCB6) , Ghent, Belgium , Fri, 21/11/2003
Exploration of novel reaction pathways using thermally non-equilibrium ab initio molecular dynamics simulations , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium: 6th meeting (QCB6) , Ghent, Belgium , Fri, 21/11/2003
Ab-initio investigation of chalcogen defects doped in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , Quantum Chemistry in Belgium: 6th meeting (QCB6) , Ghent, Belgium , Fri, 21/11/2003
Ab initio investigation of chalcogen defects doped in alkali halides , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium , Sun, 07/09/2003 to Fri, 12/09/2003
Probing the structure of similar radicals in glucose, fructose and sorbose , E. Pauwels, V. Van Speybroeck, F. Callens, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium , Sun, 07/09/2003 to Fri, 12/09/2003
Influence of variable moments of inertia in internal rotations in butane, pentane and hexane , P. Vansteenkiste, D. Van Neck, V. Van Speybroeck, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium , Sun, 07/09/2003 to Fri, 12/09/2003
Comparative study of reactivity indices and kinetics of free radical polymerisation reactions , K. Van Cauter, K. Hemelsoet, V. Van Speybroeck, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium , Sun, 07/09/2003 to Fri, 12/09/2003
Ab initio kinetic parameters of free radical polymerisation reactions , K. Van Cauter, V. Van Speybroeck, B. Coussens, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels, Belgium , Sun, 07/09/2003 to Fri, 12/09/2003
Ab-initio investigation of chalcogen defects doped in alkali halide lattices , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 30/04/2003

2002

How to simulate defects in ionic lattices , F. Stevens, H. Vrielinck, F. Callens, M. Waroquier , Europen Summerschool 'Ab initio Modeling in Solid State Chemistry' , Turin, Italy , Sun, 08/09/2002 to Fri, 13/09/2002
Role of coupling of internal and external rotations on the ab initio determination of entropy and heat capacity of gas-phase alkanes , P. Vansteenkiste, V. Van Speybroeck, D. Van Neck, M. Waroquier , EUCO-CC4, 4th European Conference on Computational Chemistry , Assisi, Italy , Sun, 01/09/2002 to Fri, 06/09/2002
Rate coefficients of radical addition reactions from ab initio static and dynamic molecular simulations , K. Van Cauter, V. Van Speybroeck, M. Waroquier , EUCO-CC4, 4th European Conference on Computational Chemistry , Assisi, Italy , Sun, 01/09/2002 to Fri, 06/09/2002
DFT calculation of EPR parameters of S2-, Se2- and SSe- defects in alkali halide lattices , F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, M. Waroquier , The Tenth Meeting of the Benelux EPR Society , Brussels, Belgium , Wed, 15/05/2002

2001

Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants , E. Pauwels, V. Van Speybroeck, P. Lahorte, M. Waroquier , 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics , Madrid, Spain , Mon, 10/09/2001 to Fri, 14/09/2001
Self-consistent solution of Dyson's equation up to second order: closed and open shell atoms , K. Peirs, D. Van Neck, M. Waroquier , 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics , Madrid, Spain , Mon, 10/09/2001 to Fri, 14/09/2001
Ab initio and experimental study on thermally degradable polycarbonates: The effect of substituents on the reaction rates , V. Van Speybroeck, M. Waroquier, Y. Martele, E. Schacht , 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics , Madrid, Spain , Mon, 10/09/2001 to Fri, 14/09/2001
Compton scattering on the proton and light nuclei in the delta-resonance region , O. Scholten, S. Kondratyuk, L. Van Daele, D. Van Neck, M. Waroquier, A.Y. Korchin , TAPS Workshop VI , Kryze, Poland , Sun, 09/09/2001 to Thu, 13/09/2001
Short-range correlations in nuclear matter using Green's functions within a discrete pole approximation , Y. Dewulf, D. Van Neck, M. Waroquier , The International Conference in Many-Body Theories , Manchester, UK , Mon, 09/07/2001 to Fri, 13/07/2001
Compton scattering on the proton and light nuclei in the delta-resonance region , L. Van Daele, S. Kondratyuk, A.Y. Korchin, D. Van Neck, O. Scholten, M. Waroquier , Fifth Workshop on Electromagnetically Induced Two-Hadron Emission , Lund, Sweden , Wed, 13/06/2001 to Sat, 16/06/2001
Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants , E. Pauwels, V. Van Speybroeck, P. Lahorte, M. Waroquier , Spectroscopie en Theorie , Lunteren, The Netherlands , Mon, 29/01/2001 to Tue, 30/01/2001

2000

Study of elementary reactions in the thermal cracking process , V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Tue, 05/12/2000
Solution of the Dyson equatios in atomic systems , K. Peirs, D. Van Neck, M. Waroquier , DFT2000: Satellite Symposium of the 10th international Congress of Quantum Chemistry , Menton, France , Wed, 14/06/2000
Study of elementary reactions in the termal cracking process , V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin , DFT2000: Satellite Symposium of the 10th international Congress of Quantum Chemistry , Menton, France , Sun, 11/06/2000 to Wed, 14/06/2000

Miscellaneous

Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites” , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck , JOURNAL OF PHYSICAL CHEMISTRY C , 2017 , pubs.acs.org
Modelling - from molecules to megascale: general discussion , B. Smit, P. Styring, W. Grant, G. Rochelle, F. Donat, J. Yao, M. Trusler, C. Adjiman, S. Lyth, J.S.M. Lee, T. Hills, P. Brandl, M. Gazzani, R. Cuellar-Franca, P. Fennell, D. Sutter, M. Bui, C. Scholes, G. Dowson, J. Gibbins, L. Joss, G. Maitland, S. Brandani, P. Garcia-Gutierrez, Y. Zhang, C. Muller, G. Jackson, R. Ocone, L. Joos, R. Bell, R. Graham, A. Barasinski , FARADAY DISCUSSIONS , 2016 , Modelling – from molecules to mega-scale: general discussion
Au@UiO-66: a base free oxidation catalyst (vol 5, pg 22334, 2015) , K. Leus, P. Concepcion, M. Meledina, A. Grirrane, D. Esquivel, S. Turner, D. Poelman, M. Waroquier, V. Van Speybroeck, G. Van Tendeloo, H. Garcia, P. Van der Voort , RSC Adv. , 2015 , Correction
Density functional theory study of La2Ce2O7: Disordered fluorite versus pyrochlore structure (vol 84, 054110, 2011) , D.E.P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche , Phys. Rev. B , 2015 , Correction
The cheapest and greenest energy is the energy we don’t consume , L. Joos , Génération Energies (won 5th prize) , 2012 , energie.sia-conseil.com
Computationele studie op Fischer-Tropsch Synthese (poster) , L. Joos , IE-prijzen, Justitiepaleis Antwerpen, ingenieursprijs in de categorie 'Energie, Klimaat, Milieu en Natuur , 2011

2020

The uncertainty pyramid for electronic-structure methods , K. Lejaeghere , in "Uncertainty Quantification in Multiscale Materials Modeling", Eds. D.L. McDowell and Y. Wang, Elsevier , ISBN 9780081029411 , 2020

2017

Modelling and Simulation in the Science of Micro- and Meso-Porous Materials , K. De Wispelaere, L. Vanduyfhuys, V. Van Speybroeck , Elsevier , ISBN 9780128050576 , 2017
Five years of density matrix embedding theory , S. Wouters, C. A. Jiménez-Hoyos, G. K.-L. Chan , Wiley , ISBN 978-111912924-0 , 2017
A Theoretical Toolbox for a Better Catalytic Understanding , M. Waroquier, K. De Wispelaere, J. Hajek, S.M.J. Rogge, J. Van der Mynsbrugge, V. Van Speybroeck , Wiley-VCH , ISBN 978-3-527-339 , 2017

2016

The Synthesis of a Quantum Circuit , A. De Vos (Alexis), S. De Baerdemacker , Cambridge Scholars , ISBN 978-1-4438-8947 , 2016
The Group Zoo of Classical Reversible Computing and Quantum Computing , A. De Vos (Alexis), S. De Baerdemacker , Springer , ISBN 978-3-319-33924 , 2016

2014

Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach , H. Goossens, D. Hertsen, S. Catak, M. D'Hooghe, F. De Proft, P. Geerlings, N. De Kimpe, M. Waroquier, V. Van Speybroeck , Springer [De Proft, Frank, Geerlings, Paul (Eds.)] , ISBN 9783642451485 , 2014

2006

Many-Body Theory Exposed! Propagator Description of Quantum Mechanics in Many-Body Systems , W.H. Dickhoff, D. Van Neck , World Scientific Publishing Company , ISBN 978-9812813794 , 2006

2019

Invited talk
Unraveling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , FlexMOF Symposium 2019 , Dresden, Germany , Tue, 03/12/2019 to Thu, 05/12/2019
Invited talk
Molecular modeling at operating conditions within zeolite catalysis , V. Van Speybroeck , Nankai University , Tianjin, China , Fri, 22/11/2019
Invited talk
Molecular modeling at operating conditions within zeolite catalysis , V. Van Speybroeck , State Key Laboratory of Coal Conversion (SKLCC) , Taiyuan, Shanxi, China , Tue, 19/11/2019
Invited talk
Operando modelling of the dynamic behaviour of Metal Organic Frameworks , V. Van Speybroeck , A Nature Conference: Physical Properties of Metal-Organic Frameworks , Tianjin, China , Tue, 19/11/2019 to Thu, 21/11/2019
Invited talk
Towards a molecular understanding of the flexible behavior of Metal-Organic Frameworks , V. Van Speybroeck , Technical University Dresden , Dresden, Germany , Tue, 12/11/2019
Plenary
A molecular-level perspective into the properties and dynamic behavior of metal-organic frameworks , V. Van Speybroeck , EuroMOF2019 , Paris, France , Sun, 27/10/2019 to Wed, 30/10/2019
Invited talk
Solvay conference in Chemistry : Operando modeling of functional nanoporous materials , V. Van Speybroeck , 25th Solvay Conference on Chemistry - Computational Modeling: From Chemistry to Materials to Biology , Solvay, Brussels , Wed, 16/10/2019 to Sat, 19/10/2019
Invited talk
Molecular modeling at operating conditions for zeolite catalyzed hydrocarbon conversions , V. Van Speybroeck , 2019 IUPAC World Chemistry Congress , Paris, France , Tue, 09/07/2019
Plenary
Unraveling the nature of reactive intermediates and prevailing pathways within zeolite catalysis by first principle molecular modeling , V. Van Speybroeck , UK Catalysis Hub Spring Conference 2019 , Oxford, United Kingdom , Thu, 02/05/2019 to Fri, 03/05/2019
Invited talk
Unraveling the Thermodynamic Conditions for Negative Gas Adsorption in Soft Porous Crystals , L. Vanduyfhuys , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Honorary lectureship
Unraveling complex chemical and physical transformations in nanoporous materials at operating conditions , V. Van Speybroeck , Moscowitz Memorial Lectureship in Chemistry , Minneapolis, MN, USA , Tue, 05/02/2019

2018

Invited talk
The road to accuracy: machine-learning-accelerated silicon ab initio simulations , M. Sluydts, J. Lauwaert, S. Cottenier , Si forum 2018 , Okayama, Japan , Mon, 19/11/2018 to Wed, 21/11/2018
Invited talk
Molecular modeling within zeolite catalysis: Examples from the Methanol-to-Olefin process and olefin cracking , V. Van Speybroeck , UOP , Des Plaines,IL, USA , Wed, 07/11/2018
Invited talk
Challenges in zeolite catalysis from an operando theoretical perspective , K. De Wispelaere , Delft University of Technology , Delft, The Netherlands , Tue, 06/11/2018
Invited talk
Modeling complex chemical and physical transformations in nanoporous materials at operating conditions , V. Van Speybroeck , Nothwestern University, Center for Catalysis and Surfance Science , Evanston, Illinois, USA , Mon, 05/11/2018
Honorary lectureship
Modeling nanoporous materials at the nanoscale , V. Van Speybroeck , Eindhoven University of Technology , Eindhoven, The Netherlands , Thu, 13/09/2018
Honorary lectureship
Modeling complex chemical and physical transformations in nanoporous materials at operating conditions , V. Van Speybroeck , Eindhoven University of Technology , Eindhoven, The Netherlands , Wed, 12/09/2018
Honorary lectureship
Modeling complex chemical and physical transformations in nanoporous materials at operating conditions , V. Van Speybroeck , Twente University , Twente, The Netherlands , Tue, 11/09/2018
Honorary lectureship
Modeling complex chemical and physical transformations in nanoporous materials at operating conditions , V. Van Speybroeck , Utrecht University , Utrecht, The Netherlands , Thu, 06/09/2018
Honorary lectureship
Modeling nanoporous materials at the nanoscale , V. Van Speybroeck , Utrecht University , Utrecht, The Netherlands , Wed, 05/09/2018
Invited talk
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , S.M.J. Rogge, R. Demuynck, A. De Vos, K. Hendrickx, K. Lejaeghere, G. Maurin, S. Vandenbrande, S. Vandenhaute, P. Van der Voort, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck , CECAM workshop: Multi-scale modelling of flexible and disordered porous materials , Paris, France , Mon, 11/06/2018 to Wed, 13/06/2018
Invited talk
First principle MD silumatons for complex chemical transformations in nanoporous materials , V. Van Speybroeck , Symposium: Chemical Bonding in the 21st Century - A one day symposium in honor of Professor Roald Hoffmann , Brussels, Belgium , Mon, 28/05/2018
Invited talk
Challenges in the methanol-to-olefins process from an operando theoretical perspective , K. De Wispelaere , Lecture at Institute of Catalysis Research and Technology (IKFT) , Karlsruhe, Germany , Mon, 07/05/2018
Plenary
Molecular modeling within zeolite catalysis: The methanol-to-olefin process as a case study , V. Van Speybroeck , 255th ACS National Meeting & Exposition , New Orleans, USA , Sun, 18/03/2018 to Thu, 22/03/2018
Plenary
Molecular modeling within zeolite catalysis : The Methanol-to-Olefin process as a case study , V. Van Speybroeck , NCCC XIX , Noordwijkerhout, The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018
Invited talk
Speeding up materials discovery and design: from high-throughput screening to machine learning , M. Sluydts, M. Larmuseau, K. Dumon, T. Crepain, K. Lejaeghere, S. Cottenier , MSNANO-18 , Faisalabad, Pakistan , Mon, 19/02/2018 to Tue, 20/02/2018

2017

Invited talk
Six unconvenient truths about DFT uncertainty quantification , K. Lejaeghere , IPAM Workshop ELWS4: Uncertainty Quantification for Stochastic Systems and Applications , Los Angeles, USA , Mon, 13/11/2017 to Fri, 17/11/2017
Keynote
Towards a molecular level understanding of metal-organic frameworks , V. Van Speybroeck , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Keynote
Molecular Modeling in Methanol to Olefins reaction , V. Van Speybroeck , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
Invited talk
The Delta project: current status and future directions , K. Lejaeghere, S. Cottenier, the Delta collaboration , Abidev 2017 , Fréjus, France , Tue, 09/05/2017 to Fri, 12/05/2017
Invited talk
Richardson-Gaudin models and topological superconductivity , P. Claeys, S. De Baerdemacker, D. Van Neck , Q-Top: Quantum and Topological Matter meeting , Leiden University, The Netherlands , Fri, 03/02/2017

2020

Theoretical insights into mechanism and reactivity of zeolite-catalyzed alkylphenols dealkylation , M. Bocus, Y. Liao, B. F. Sels, V. Van Speybroeck , NCCC XXI , Noordwijkerhout,The Netherlands , Mon, 02/03/2020 to Wed, 04/03/2020

2019

Transformation of aromatic biorefinery products into building blocks for fine chemicals , J. Bomon, E. Blondiaux, E. Van den Broeck, P. Mampuys, V. Van Speybroeck, B. F. Sels, B. U. W. Maes , 23rd Merck Organic Chemistry Symposium , Belgium (Blankenberge) , Thu, 05/12/2019 to Fri, 06/12/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , S.M.J. Rogge, R. Demuynck, G. Maurin, S. Vandenbrande, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck , Hybrid Materials Group , Cambridge, United Kingdom , Wed, 21/08/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , S.M.J. Rogge, R. Demuynck, G. Maurin, S. Vandenbrande, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck , The Grey Group , Cambridge, United Kingdom , Tue, 20/08/2019
The crucial role of carbocations in zeolite catalyzed alkene cracking , P. Cnudde, M. Waroquier, V. Van Speybroeck , 14th European Congress on Catalysis (EuropaCat 2019) , Aachen, Germany , Sun, 18/08/2019 to Fri, 23/08/2019
Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , MMC , Oxford, United Kingdom , Tue, 06/08/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , S.M.J. Rogge, R. Demuynck, G. Maurin, S. Vandenbrande, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck , The Goodwin Group , Oxford, United Kingdom , Mon, 22/07/2019
Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , UK Porous Materials Conference , Cardiff, United Kingdom , Mon, 01/07/2019 to Tue, 02/07/2019
ZIF-8 as a high-impact shock absorber? Unraveling the anomalous high-rate water intrusion in ZIF-8 by simulation and experiment , S.M.J. Rogge, Y. Sun, A. Lamaire, S. Vandenbrande, J. Wieme, J.-C. Tan, V. Van Speybroeck , MMC , Oxford, United Kingdom , Tue, 18/06/2019
Exploring the potential of anthocyanins as a natural dye for non-food applications , K.T. Phan, E. Van den Broeck, V. Van Speybroeck, K. De Clerck, K. Raes, S. De Meester , 23rd Green Chemistry & Engineering conference (GCE) ; 9th International conference on Green and Sustainable Chemistry (GSC) , Reston, VA, USA , Tue, 11/06/2019 to Thu, 13/06/2019
Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential , S.M.J. Rogge, J. Wieme, R. Demuynck, S. Vandenhaute, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, V. Van Speybroeck , MMC , Oxford, United Kingdom , Tue, 04/06/2019
Octene cracking in acid zeolite catalysts: Insights from molecular simulations , P. Cnudde, V. Van Speybroeck , XXth Netherlands' Catalysis and Chemistry Conference (NCCC XX) , Noordwijkerhout, the Netherlands , Mon, 04/03/2019 to Wed, 06/03/2019

2018

Accelerating materials screening with machine learning: The case study of silicon , M. Sluydts, M. Larmuseau, J. Lauwaert, S. Cottenier , 34th winter school in theoretical chemistry: Machine Learning in Theoretical Chemistry , Helsinki, Finland , Mon, 10/12/2018 to Thu, 13/12/2018
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks , J. Wieme, K. Lejaeghere, L. Vanduyfhuys, R. Demuynck, S.M.J. Rogge, S. Vandenbrande, M. Waroquier, V. Van Speybroeck , MOF2018 , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential , S.M.J. Rogge, J. Wieme, R. Demuynck, S. Vandenhaute, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, V. Van Speybroeck , MOF2018 , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
First-principles insight into Heterogeneous Photocatalysis at photoactive Ru-complexes on Covalent Triazine Frameworks , A. De Vos, K. Lejaeghere, F. Muniz-Miranda, P. Van der Voort, V. Van Speybroeck , 6th International Conference on Metal-Organic Frameworks , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
The road to accuracy: machine-learning-accelerated silicon ab initio simulations , M. Sluydts, J. Lauwaert, S. Cottenier , Okayama University seminar , Okayama, Japan , Thu, 22/11/2018
Evaluating a linear machine learning force field for aluminium , M. Cools-Ceuppens, T. Verstraelen , L'intelligence artificielle pour la chimie des matériaux , Paris, France , Tue, 25/09/2018
Designing temperature-responsive flexible metal-organic frameworks by tuning the balance between dispersion and entropy , K. Lejaeghere, J. Wieme, G. Kresse, V. Van Speybroeck , COMDI 2018 , Lausanne, Switserland , Mon, 10/09/2018 to Wed, 12/09/2018
Modeling Zeolite Catalysis at Operating Conditions by Combining Advanced Molecular Dynamics and Microkinetic Modeling , K. De Wispelaere, T. Bligaard, V. Van Speybroeck , International Symposium on Zeolites and Microporous Crystals (ZMPC) 2018 , Yokohama, Japan , Sun, 05/08/2018 to Thu, 09/08/2018
Fluctuating Atomic Charges in Polarizable Force Fields , T. Verstraelen , Departemental lecture, visit Rosa Nulo, Utrecht University , Utrecht, The Netherlands , Thu, 14/06/2018 to Fri, 15/06/2018
The valorization of natural colorants from waste streams and subsequent application on fibers , K.T. Phan, V. Van Speybroeck, K. Raes, S. De Meester , 14th International conference on Renewable Resources and Biorefineries (RRB-14) , Gent, Belgium , Wed, 30/05/2018 to Fri, 01/06/2018
Variational Hirshfeld Partitioning & Weak Interactions , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , visit Fredy Manbey , Bristol, UK , Wed, 16/05/2018 to Thu, 17/05/2018
Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks , J. Wieme, C. Caratelli, R. Demuynck, A. De Vos, J. Hajek, A.E.J. Hoffman, A. Lamaire, K. Lejaeghere, S.M.J. Rogge, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Congrès français des MOFs , Paris, France , Wed, 16/05/2018 to Thu, 17/05/2018
How many materials are left to discover? An exploration of quaternary space , M. Sluydts, M. Larmuseau, T. Crepain, K. Dumon, K. Lejaeghere, S. Cottenier , ML4MS Conference , Espoo, Finland , 19 , Thu, 03/05/2018 to Fri, 04/05/2018
How many materials are left to discover? An exploration of quaternary space , M. Sluydts, M. Larmuseau, K. Dumon, T. Crepain, K. Lejaeghere, S. Cottenier , International Workshop on Machine Learning for Materials Science 2018 , Aalto, Finland , Thu, 03/05/2018 to Fri, 04/05/2018
A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs , S.M.J. Rogge, J. Wieme, R. Demuynck, L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, M. Waroquier, G. Maurin, V. Van Speybroeck , docMOF Symposium , Raitenhaslach, Germany , Mon, 30/04/2018 to Wed, 02/05/2018
Fluctuating Atomic Charges in Polarizable Force Fields , T. Verstraelen , Physics seminars, Université du Luxembourg , Campus Limpertsberg, Luxembourg , Thu, 26/04/2018 to Fri, 27/04/2018
Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy , K. Lejaeghere, J. Wieme, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, G. Kresse, V. Van Speybroeck , From Electrons to Phase Transitions , Vienna, Austria , Wed, 04/04/2018 to Fri, 06/04/2018
Intermolecular interactions with coarse-grained electron densities , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , Institute of Physical Chemistry seminar series, Department of Chemistry, University of Basel , Basel, Switzerland , Tue, 03/04/2018 to Thu, 05/04/2018
ReaxFF parameter optimization: recent advances and insights , A. Shchygol, A. Yakovlev, T. Trnka, T. Verstraelen , ADF Developer Meeting , Amsterdam, The Netherlands , Mon, 26/03/2018 to Fri, 30/03/2018
Non-covalent force field expressed in terms of spherical density functions , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water a , New Orleans, LA, USA , Sun, 18/03/2018 to Thu, 22/03/2018
From electron densities to inter-molecular force felds , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , ACS National Meeting , New Orleans, US , Sun, 18/03/2018 to Thu, 22/03/2018
Understanding zeolite-catalyzed reactions at operating conditions from first principle microkinetic modeling , K. De Wispelaere , 19th Netherlands' Catalysis and Chemistry Conference (NCCC XIX) , Noordwijkerhout, The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018
The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT , T. Ruh, K. Lejaeghere, S. Cottenier, P. Blaha , AHPC18 , Linz, Austria , Mon, 19/02/2018 to Wed, 21/02/2018
Information Theory of Atoms in Molecules , T. Verstraelen , Quantum Chemistry Belgium 13 , Brussels, Belgium , Tue, 30/01/2018

2017

Non-covalent force feld expressed in terms of spherical density functons , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , Visit Fritz-Haber-Insttut der Max-Planck-Gesellschaf, Theory Group , Berlin, Germany , Wed, 13/12/2017 to Fri, 15/12/2017
The curse (or joy) of dimensionality , A. Shchygol, A. Yakovlev, T. Verstraelen , Visit Software for Chemistry and Materials , Amsterdam, The Netherlands , Tue, 21/11/2017 to Thu, 23/11/2017
Thermodynamic Insight into Stimuli-Responsive Behavior of Soft Porous Crystals , L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck , EuroMOF 2017 , Delft, The Netherlands , Tue, 31/10/2017
A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , EUROMAT 2017 , Thessaloníki, Greece , Thu, 21/09/2017
Missing linkers: an alternative pathway to UiO-66 electronic structure engineering , A. De Vos, K. Hendrickx, P. Van der Voort, V. Van Speybroeck, K. Lejaeghere , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations , J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Modeling diffusion of adsorbates in nanoporous materials , A. Ghysels , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/12/2017
Impact of the mechanical pressure under various conditions on the flexibility of various metal-organic frameworks , P.G. Yot, P. Ramaswamy, J. Wieme, L. Vanduyfhuys, C. Serre, V. Van Speybroeck, G. Maurin , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature , J. Hajek, K. De Wispelaere, R. Demuynck, M. Waroquier, V. Van Speybroeck , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
A density-functional theory investigation of γ-Fe4N, α''-Fe16N2 and ε-Fe3N1+y precipitates in an Fe-N solid solution , S. De Waele, K. Lejaeghere, L. Duprez, R. Hubert, E. Leunis, S. Cottenier , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
A thermodynamic characterization of mechanical, thermal and adsorption properties of flexible metal-organic frameworks , L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, M. Waroquier, V. Van Speybroeck , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Thermodynamic approach to accurately determine pressure profiles for metal-organic frameworks to assess their flexibility and loss of crystallinity , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , Thermodynamics 2017 , Edinburgh, UK , Wed, 06/09/2017
The extraordinary amphoteric nature of defective UiO-66 in catalytic reactions , J. Hajek, B. Beuken, M. Waroquier, V. Van Speybroeck , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
Analyzing the stability and reactivity of carbenium ion intermediates in H-ZSM-5 catalyzed octene cracking , P. Cnudde, K. De Wispelaere, M. Waroquier, J. Van der Mynsbrugge, V. Van Speybroeck , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
First principle study of active sites on UiO-66 for Fischer esterification , C. Caratelli, J. Hajek, F. G. Cirujano, M. Waroquier, F.X. Llabres i Xamena, V. Van Speybroeck , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study , S. Bailleul, K. De Wispelaere, R. Demuynck, V. Van Speybroeck , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
Oxygen permeability through lipid membranes , A. Ghysels , 45th Annual Meeting of the International Society on Oxygen Transport to Tissue , Halle-Saale, Germany , Tue, 22/08/2017
Concise approximations of electron densities and non-covalent interactions , T. Verstraelen , TSRC Workshop On Intermolecular Interactions: New Challenges For Ab Initio Theory , Arenas de Cabrales, Picos de Europa, Spain , Fri, 07/07/2017 to Fri, 14/07/2017
Benzene co-reaction with methanol and dimethyl ether over zeolitic catalysts , J. S. Martínez-Espín, K. De Wispelaere, M. Westgård Erichsen, S. Svelle, T. V. Janssens, V. Van Speybroeck, P. Beato, U. Olsbye , 25th North American Meeting of the Catalysis Society (NAM25) , Denver, CO, USA , Sun, 04/06/2017 to Fri, 09/06/2017
On the Formation and Special Role of Formaldehyde in the Conversion of Methanol into Hydrocarbons , K. De Wispelaere, J. S. Martínez-Espín, S. Svelle, P. Beato, U. Olsbye, V. Van Speybroeck , 25th North American Meeting of the Catalysis Society (NAM25) , Denver, CO, USA , Sun, 04/06/2017 to Fri, 09/06/2017
Elucidating the methanol conversion mechanism: current status and challenges , K. De Wispelaere , SUNCAT theory group meeting, Stanford University , Stanford, USA , Wed, 17/05/2017
Physically motivated force fields for non-covalent interactions , T. Verstraelen , Visit Mulliken Center for Theoretical Chemistry , Bonn, Germany , Wed, 17/05/2017
Entropy sampling for zeolite-catalyzed reactions at operating conditions , K. De Wispelaere, T. Bligaard, J. K. Nørskov, V. Van Speybroeck , 253rd American Chemical Society Meeting , San Francisco, CA, USA , Sun, 02/04/2017 to Fri, 07/04/2017
What have we learned from the development of HORTON? , Python electronic structure developers' workshop , California Institute of Technology, Pasadena, CA, US , Fri, 31/03/2017
What have we learned from the development of HORTON, so far? , T. Verstraelen , Python electronic structure developers' workshop , Caltech, Pasadena, US , Fri, 31/03/2017
Physically motivated force fields for non-covalent interactions , T. Verstraelen , Visit Dart Neuroscience , San Diego, CA, US , Tue, 28/03/2017 to Thu, 30/03/2017
Mn impurities in CaZnOS: insight from luminescence spectroscopy and density functional theory , J.J. Joos, K. Lejaeghere, K. Korthout, A. Feng, D. Poelman, P.F. Smet , Workshop on Charge Trapping Defects in Semiconductors and Insulators , York, UK , Mon, 20/03/2017 to Tue, 21/03/2017
Active sites engineering in UiO-66 and their application in catalysis , J. Hajek, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , NCCC XVIII , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017
Exploring the nature and reactivity of alkene cracking intermediates in H-ZSM-5 with molecular simulations , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017
Heterogeneous Ru(III) oxidation catalysts via ‘click’ bidentate ligands on a Periodic Mesoporous Organosilica support , S. Clerick, K. Hendrickx, E. De Canck, V. Van Speybroeck, P. Van der Voort , Multifunctional, Hybrid and Nanomaterials, 5th International conference , Lisbon, Portugal , Mon, 06/03/2017 to Fri, 10/03/2017
First principle characterization of active sites on UiO-66 and their role in the catalysis of Fischer esterification , C. Caratelli, J. Hajek, F. G. Cirujano, M. Waroquier, F. X. Llabres i Xamena, V. Van Speybroeck , NCCC XVIII , Noordwijkerhout, The Netherlands , Sun, 05/03/2017 to Tue, 07/03/2017
Exploring the mechanical and thermal properties of MOFs via force field molecular dynamics , J. Wieme, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Research stay @ COSMO-EPFL , Lausanne, Switzerland , Tue, 07/02/2017

2016

Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis , L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, J. Wieme, A. Ghysels, T. Verstraelen, G. Maurin, R. Schmid, M. Waroquier, V. Van Speybroeck , DAMP , Montpellier, France , Thu, 17/11/2016
A theoretical study of reactive intermediates in H-ZSM-5 catalyzed alkene cracking , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, J. Hajek, M. Waroquier, V. Van Speybroeck , Chemical Research in Flanders (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Abstract title: Nature of active sites on UiO-66 and UiO-66-NH2 in the catalysis of Fischer esterification. , C. Caratelli, J. Hajek, G. Cirujano, A. Corma, M. Waroquier, F.X. Llabres i Xamena, V. Van Speybroeck , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge , Mon, 24/10/2016 to Wed, 26/10/2016
Generation of active sites for catalysis in UiO-66 studied by a complementary set of static and dynamic simulations , J. Hajek, K. De Wispelaere, A. De Vos, M. Waroquier, D. De Vos, V. Van Speybroeck , Annual IAP Meeting IAP-PAI P7/05 , Liège, Belgium , Mon, 12/09/2016
Understanding Light-Absorption in MOFs: Combined Experimental and Theoretical Study of UiO-66 Type Frameworks , K. Hendrickx, A. De Vos, K. Hemelsoet, P. Van der Voort, V. Van Speybroeck , 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, USA , Sun, 11/09/2016 to Thu, 15/09/2016
Density-functional theory and experiment: a match made in heaven or in hell? , K. Lejaeghere, V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, S. Cottenier , ICAMM 2016 , Rennes, France , Mon, 05/09/2016 to Wed, 07/09/2016
Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials , R. Demuynck, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, V. Van Speybroeck , From molecular trajectories to reaction coordinates, Lorentz Center , Leiden, the Netherlands , Mon, 29/08/2016 to Fri, 02/09/2016
Electronic structure and applications of CaZnOS:Mn phosphors , J.J. Joos, K. Lejaeghere, A. Feng, K. Hemelsoet, P.F. Smet , 6th International Conference on Excited States of Transition Elements , Polanica-Zdrój, Poland , Sun, 21/08/2016 to Fri, 26/08/2016
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 , J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, M. Waroquier, V. Van Speybroeck , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA , Sun, 21/08/2016 to Thu, 25/08/2016
Exploring the nature of active sites for catalysis in UiO-66 , J. Hajek, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA , Sun, 21/08/2016 to Thu, 25/08/2016
Oxygen diffusion in and through lipid membranes , A. Ghysels , CECAM workshop Membranes – Complex dynamics and composition , Helsinki, Finland , Thu, 18/08/2016
Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , DAMP , Montpellier, France , Mon, 18/07/2016
The CROP reaction of 2-oxazolines in silico , D. Hertsen, H. Goossens, R. Hoogenboom, V. Van Speybroeck, S. Catak , Macro 2016 , Istanbul, Turkey , Sun, 17/07/2016 to Thu, 21/07/2016
Polarizable force fields with atomic multipoles and conjugate potential variables , T. Verstraelen , TSRC Workshop: “Many-Body Interactions: From Quantum Mechanics to Force Fields” , Telluride, CO, US , Tue, 12/07/2016 to Sat, 16/07/2016
Constructing complete non-covalent force fields based on ab initio monomer densities , S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, T. Verstraelen , Many-Body Interactions: From Quantum Mechanics to Force Fields , Telluride (CO), US , Tue, 12/07/2016 to Sat, 16/07/2016
Modeling Charge-Transfer Interactions With The ACKS2 Model , T. Verstraelen, S. Vandenbrande, J.J. Gutiérrez-Sevillano, P.W. Ayers , Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids , Nancy, France , Mon, 20/06/2016 to Thu, 23/06/2016
Unraveling the nature of reactive intermediates in H-MFI catalyzed pentene cracking using molecular dynamics simulations , P. Cnudde, K. De Wispelaere, J. Hajek, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , 18th International Zeolite Conference (IZC18) , Rio de Janeiro, Brazil , Sun, 19/06/2016 to Fri, 24/06/2016
Orthogonal band gap engineering in Zr based MOFs , A. De Vos, K. Hendrickx, S.M.J. Rogge, K. Lejaeghere, V. Van Speybroeck , IAP-WP2 meeting , Zwijnaarde, Belgium , Fri, 17/06/2016
Read-Green resonances in an integrable superconductor coupled to a bath , P. Claeys, S. De Baerdemacker, D. Van Neck , XXIVth International Conference on Integrable Systems and Quantum symmetries (ISQS-24) , Prague, Czech Republic , Tue, 14/06/2016 to Sat, 18/06/2016
What have we learned from the development of HORTON? , T. Verstraelen , Visit Maison de la Simulation , Saclay, France , Mon, 13/06/2016
Luminescence of Mn in CaZnOS: from energy levels to applications , J.J. Joos, A. Feng, K. Lejaeghere, K. Hemelsoet, P.F. Smet , 19th International Conference on Defects in Insulating Materials , Lyon, France , Fri, 10/06/2016 to Wed, 15/06/2016
Minimal Basis Iterative Stockholder (MBIS): atoms-in-molecules for force field development , T. Verstraelen , Visit Laboratoire de Chimie Théoretique, UPMC , Paris, France , Wed, 08/06/2016
A New Framework for Ab Initio Polarizable Force Fields , T. Verstraelen , Visit Phenix Lab, UPMC , Paris, France , Mon, 30/05/2016
Physically motivated force fields for noncovalent interactions , T. Verstraelen , Visit Software for Chemistry and Materials , Amsterdam, The Netherlands , Thu, 19/05/2016
Ligand Addition Energies and the Stoichiometry of Colloidal Nanocrystals , M. Sluydts, K. De Nolf, V. Van Speybroeck, S. Cottenier, Z. Hens , EMRS Spring Meeting 2016 , Lille, France , Mon, 02/05/2016 to Fri, 06/05/2016
Constructing complete non-covalent force fields based on ab initio monomer densities , S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, T. Verstraelen , Solvay Workshop - Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future , Brussels, Belgium , Tue, 05/04/2016 to Fri, 08/04/2016
Ligand Addition Energy and the Stoichiometry of Colloidal Nanocrystals , K. De Nolf, M. Sluydts, V. Van Speybroeck, S. Cottenier, Z. Hens , 2019 MRS (Materials Research Society) Spring Meeting & Exhibit , Phoenix, AZ, USA , Mon, 28/03/2016 to Sat, 02/04/2016
Advanced molecular simulations of elementary steps in zeolite catalysis under reaction conditions , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , 251st American Chemical Society (ACS) National Meeting , San Diego, CA, USA , Sun, 13/03/2016 to Thu, 17/03/2016
Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexanedicarboxylate linkers , B. Bueken, F. Vermoortele, H. Reinsch, M. Cliffe, M. Wharmby, C. Tsou, D.E.P. Vanpoucke, R. Ameloot, V. Van Speybroeck, A. Goodwin, F. Taulelle, J. Mayer, D. De Vos , ACS' 251st National Meeting & Exposition , San Diego, CA, USA , Sun, 13/03/2016 to Thu, 17/03/2016
Diffusion in nanoporous materials: Assessing the long time scale from short molecular dynamics trajectories , A. Ghysels , ACS - Division of Computers in Chemistry , San Diego, USA , Sun, 13/03/2016 to Thu, 17/03/2016
Advanced molecular simulations of reaction mechanisms and complex reaction environments in the methanol to olefins process , K. De Wispelaere, V. Van Speybroeck , ACS' 251st National Meeting & Exposition , San Diego, CA, USA , Sun, 13/03/2016 to Thu, 17/03/2016
Advanced molecular simulations of elementary steps in zeolite catalysis , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherlands , Mon, 07/03/2016 to Wed, 09/03/2016
Ab initio molecular dynamics study on the role of water in the side-chain mechanism during methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, V. Van Speybroeck , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherlands , Mon, 07/03/2016 to Wed, 09/03/2016
Towards molecular control of zeolite-catalyzed reactions by advanced molecular simulations mimicking operating conditions , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , IAP 7 - PL3 meeting , Ghent, Belgium , Tue, 01/03/2016
Force fields derived from electronic structure computations , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck , IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design” , Ghent, Belgium , Tue, 01/03/2016
When two is better than one: the seniority scheme as a new tool to build wave functions , S. De Baerdemacker, P. Claeys, W. Poelmans, D. Van Neck, P. Bultinck, M. Van Raemdonck, P.W. Ayers, P.A. Limacher, P.A. Johnson, K. Boguslawski, P. Tecmer , QCB12 , Leuven, Belgium , Tue, 16/02/2016
Metal-organic frameworks under pressure: A thermodynamic exploration , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , MolSim 2016: Understanding Molecular Simulations , Amsterdam, The Netherlands , Fri, 08/01/2016

2015

Tuning Vacancy Trapping by Impurities in Si and Ge by High-Throughput Selection , M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , IWMCG-8 , Spa, Belgium , Sun, 15/11/2015 to Wed, 18/11/2015
Minimal Basis Iterative Stockholder: a Self-Consistent Hirshfeld Method Tailored to Force-Field Development , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck , Chemical Physics Symposium , Waterloo, ON, Canada , Fri, 06/11/2015 to Sun, 08/11/2015
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights , L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck , EUROMAT2015 , Warsaw, Poland , Sun, 20/09/2015 to Thu, 24/09/2015
Recent Developments in Hirshfeld Density Partitioning Methods , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck , FEMS EUROMAT 2015 , Warsaw, Poland , Sun, 20/09/2015 to Thu, 24/09/2015
Accelerated living cationic ring-opening polymerization of methyl ester functionalized 2-oxazoline monomers , D. Hertsen, M. Vergaelen, R. Hoogenboom, V. Van Speybroeck , IAP annual meeting , Hasselt, Belgium , Fri, 11/09/2015
'Bringing DFT codes back to the test bench: what did we learn? , K. Lejaeghere, V. Van Speybroeck, S. Cottenier , Psi-k 2015 , Donostia-San Sebastián, Spain , Mon, 07/09/2015 to Thu, 10/09/2015
The effects of methanol or dimethyl ether as methylating agent during zeolite catalysed benzene methylation , J. S. Martínez-Espín, M. Westgård Erichsen, K. De Wispelaere, S. Svelle, P. Beato, V. Van Speybroeck, U. Olsbye , 12th European Congress on Catalysis (Europacat XII) , Kazan, Russia , Sun, 30/08/2015 to Fri, 04/09/2015
Computational insight into the polymerization of conjugated electroluminescent polymer PPV: Diradical character of monomers and dimers , J. Durdevic, S. Wouters, J. Romanova, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, D. Van Neck, M. Waroquier, V. Van Speybroeck, S. Catak , 250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL) , Boston, MA, USA , Sun, 16/08/2015 to Thu, 20/08/2015
Solvation and primary structure effects on the deamidation of asparaginyl residues in peptides , J. Van der Mynsbrugge, S.L. Moors, V. Van Speybroeck, S. Catak , 250th ACS National Meeting & Exposition - Division of Computers in Chemistry (COMP) , Boston, MA, USA , COMP 393 , Sun, 16/08/2015 to Thu, 20/08/2015
Toward a more accurate description of adsorption in Brønsted acid zeolites by combining static and dynamic molecular simulations , J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, V. Van Speybroeck , 250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL) , Boston, MA, USA , CATL 322 , Sun, 16/08/2015 to Thu, 20/08/2015
Integrable Dicke and Jaynes-Cummings models, and extensions , S. De Baerdemacker, P. Claeys, D. Van Neck , XXXth International Colloquium on Group Theoretical Methods in Physics , Ghent, Belgium , 27 , Tue, 14/07/2015 to Sat, 18/07/2015
Bridging the gap between conceptual DFT and polarizable force fields , T. Verstraelen , International Conference on Chemical Bonding (ICCB2015) , Lihue, HI, US , Thu, 02/07/2015 to Mon, 06/07/2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , ZMPC2015 , Sapporo, Japan , Sun, 28/06/2015 to Thu, 02/07/2015
Exploring New Frontiers in Modeling Complex Zeolite-Catalyzed Reactions Using Advanced Molecular Dynamics Techniques , K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck , 24th North American Catalysis Society Meeting (NAM24) , Pittsburgh, PA, USA , O-Th-408-13 , Sun, 14/06/2015 to Fri, 19/06/2015
High-throughput screening of extrinsic point defect properties in Si and Ge DFT , M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck , Annual Scientific Meeting of the Belgian Physical Society 2015 , Liège, Belgium , Wed, 13/05/2015 to Mon, 13/06/2016
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 , J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck , IAP work meeting of WP2 “Supramolecular catalysis, photocatalysis and advanced separations" , Leuven, Belgium , Mon, 11/05/2015
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics , K. De Wispelaere, V. Van Speybroeck , IAP work meeting of WP2 “Supramolecular catalysis, photocatalysis and advanced separations" , Leuven, Belgium , Mon, 11/05/2015
Engineering light-absorption in MOFs: Combined experimental and theoretical study of UiO-66 , K. Hendrickx, K. Hemelsoet, D.E.P. Vanpoucke, P. Van der Voort, V. Van Speybroeck , Modeling Photoactive Molecules , Nantes - France , Tue, 21/04/2015 to Fri, 24/04/2015
Intentional creation of defects within UiO-66 metal-organic frameworks: a theoretical rationalization , M. Vandichel, J. Hajek, D. De Vos, M. Waroquier, V. Van Speybroeck , Hybrid Materials 2015 , Sitges, Spain , Mon, 09/03/2015 to Fri, 13/03/2015
Insight in the activity of UiO-66-NH2 for the aldol condensation , J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Molecular Dynamics Study of Butene Cracking Intermediates in H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Au@UiO-66 : a base free oxidation catalyst , K. Leus, P. Concepcion, M. Meledina, M. Vandichel, A. Girrane, D. Esquivel, S. Turner, D. Poelman, M. Waroquier, V. Van Speybroeck , 16th Netherlands' Catalysis and Chemistry Conference (NCCC-XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Engineering light-absorption in functionalized UiO-66 frameworks , K. Hendrickx, K. Hemelsoet, D.E.P. Vanpoucke, P. Van der Voort, V. Van Speybroeck , N3C , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights , L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, S.M.J. Rogge, R. Demuynck, R. Schmid, M. Waroquier, V. Van Speybroeck , IAP PL3 meeting , Mons, Belgium , Thu, 05/02/2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via Molecular Dynamics , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, E. Pauwels, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , IAP, joint WP1/PL1 meeting , Mons, Belgium , Thu, 05/02/2015
High-throughput screening of extrinsic point defect properties in Si and Ge , M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , Euro-TMCS I , Granada, Spain , 19 , Wed, 28/01/2015 to Fri, 30/01/2015
The influence of proton mobility on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, B. Ensing, S.L. Moors, K. Hemelsoet, M. Waroquier, E.J. Meijer, V. Van Speybroeck , 2nd Euro-Asia Zeolite Conference 2015 , Nice, France , Sun, 25/01/2015 to Wed, 28/01/2015
Doping of CeO2 as a tunable buffer layer for coated superconductors: A DFT study of mechanical and electronic properties , D.E.P. Vanpoucke, S. Cottenier, P. Bultinck, V. Van Speybroeck, I. Van Driessche , 39th International Conference and Exposition on Advanced Ceramics and Composites , Daytona Beach, Florida, USA , 63 , Sun, 25/01/2015 to Fri, 30/01/2015

2014

Thermal Equilibration of Endiandric Acids and the [1,5] Sigmatropic Shift in Bicyclo[4.2.0]octa-2,4-dienes , H. Goossens, J. Winne, S. Wouters, P. J. De Clercq, M. Waroquier, V. Van Speybroeck, S. Catak , MOLCHEM2014 , Istanbul, Turkey , Fri, 19/12/2014
Activity and selectivity for the aldol condensation on UiO-66 versus UiO-66-NH2 , J. Hajek, M. Vandichel, D. De Vos, M. Waroquier, V. Van Speybroeck , Winter School for Theoretical Chemistry and Spectroscopy , Han-sur-Lesse, Belgium , Mon, 08/12/2014 to Fri, 12/12/2014
How to Ensure the Accuracy of Polarizable Force Fields? , T. Verstraelen, S. Vandenbrande, P.W. Ayers , Workshop on Force Fields: From Atoms to Materials , Jülich, Germany , Mon, 03/11/2014 to Wed, 05/11/2014
Modeling Electrostatic Penetration Effects with Atoms in Molecules , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier , Symposium on Molecular Electrostatic Potentials , Brussels, Belgium , Wed, 22/10/2014
Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili , Mon, 13/10/2014 to Tue, 14/10/2014
Computational Study of the Reversible Opening and Closing of the COK-14 zeolite , L. Joos, E. Verheyen, C. Martineau, C.J. Dawson, C. Weidenthaler, W. Schmidt, R. Yuan, E. Breynaerts, M. Waroquier, F. Taulelle, M.M.J. Treacy, J.A. Martens, C. Kirschhock, V. Van Speybroeck , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili , Mon, 13/10/2014 to Tue, 14/10/2014
An efficient protocol to derive reliable additive nonbonding force fields , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili , Mon, 13/10/2014 to Tue, 14/10/2014
Substituent effects on absorption spectra of pH indicators: An experimental and computational study of sulfonphthaleine dyes , T. De Meyer, K. De Clerck, V. Van Speybroeck , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili , Mon, 13/10/2014 to Tue, 14/10/2014
Immobilization of a chiral salen catalyst, a grafting versus an encapsulation approach , T. Bogaerts, V. Van Speybroeck, P. Van der Voort , The meeting of the Dutch Zeolite Association , Ghent Belgium , Tue, 07/10/2014
Computed excitation and emission spectra allow characterizing carbonaceous intermediates in zeolite catalyst materials , K. Hemelsoet , Dutch Zeolite Association (DZA) meeting , Ghent, Belgium , Tue, 07/10/2014
Au@UiO-66: a base free oxidation catalyst , K. Leus, P. Concepcion, M. Meledina, M. Vandichel, A. Grirrane, S. Turner, D. Poelman, M. Waroquier, V. Van Speybroeck, G. Van Tendeloo, H. Garcia, P. Van der Voort , DZA2014 , Ghent, Belgium , O4 , Tue, 07/10/2014 to Fri, 07/11/2014
Triazolinediones enabling click and transclick reactions , H. Goossens, S. Billiet, K. De Bruycker, F. Driessen, J.M. Winne, F. Du Prez, V. Van Speybroeck , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
Importance of the electronic kinetic energy in polarizable force fields , T. Verstraelen , SES Annual Technical Meeting 2014 , West Lafayette, Indiana, USA , Wed, 01/10/2014 to Fri, 03/10/2014
Teaching hyperfine interactions in the 21st century , S. Cottenier , HFI/NQI 2014 , Canberra, Australia , Sun, 21/09/2014 to Fri, 26/09/2014
Triazolinediones enable ultrafast and reversible click chemistry for the design of dynamic polymer systems , S. Billiet, H. Goossens , Annual IAP meeting , Louvain-la-Neuve, Belgium , Fri, 19/09/2014
Imparting base catalytic activity in alkaline earth MOFs by selectively transforming structural anions into active sites , P. Valvekens, K. Hemelsoet , IAP P 07/05 annual scientific meeting , Louvain La Neuve, Belgium , Fri, 19/09/2014
Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites , S.L. Moors, A. Ghysels, K. De Wispelaere, G. Sastre, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 6 th FEZA Conference 2014 , Leipzig, Germany , 105 , Mon, 08/09/2014 to Thu, 11/09/2014
Auxiliary Field Quantum Monte-Carlo using Tensor Network States , B. Verstichel , Collaboration on the Many Electron Problem Fall 2014 Meeting , New York, USA , Thu, 04/09/2014 to Fri, 05/09/2014
Integrable Dicke and Jaynes-Cummings models , P. Claeys , International Summer School on Exact and Numerical Methods for Low-Dimensional Quantum Structures , Izmir, Turkey , Sat, 23/08/2014 to Sun, 31/08/2014
Cationic ring-opening polymerization of 2-propyl-2-oxazolines: understanding structural effects on polymerization behavior based on molecular modeling , M. Glassner, H. Goossens, S. Catak, V. De La Rosa, B. Monnery, F. De Proft, V. Van Speybroeck, R. Hoogenboom , 248th National Meeting of the American-Chemical-Society (ACS 2014 ) , San Francisco, CA , Sun, 10/08/2014 to Thu, 14/08/2014
Computational study of the reversible opening-closing of the COK-14 zeolite , L. Joos, E. Verheyen, E. Breynaerts, C. Kirschhock, J.A. Martens, C. Martineau, F. Taulelle, C.J. Dawson, M.M.J. Treacy, C. Weidenthaler, W. Schmidt, M. Waroquier, V. Van Speybroeck , ACS Fall 2014 , San Francisco, USA , Sun, 10/08/2014 to Thu, 14/08/2014
Click/transclick reactions in combination with CRP: 'TAD's the spirit' , F. Du Prez, S. Billiet, K. De Bruycker, F. Driessen, H. Goossens, V. Van Speybroeck, J. Winne , 248th National Meeting of the American-Chemical-Society (ACS 2014 ) , San Francisco, CA , Sun, 10/08/2014 to Thu, 14/08/2014
Entropy-driven chemisorption of NOx on phosphotungstic acid , L. Joos, S. Heylen, T. Parac-Vogt, V. Van Speybroeck, C. Kirschhock, J.A. Martens , ACS Fall 2014 , San Francisco, USA , Sun, 10/08/2014 to Thu, 14/08/2014
A mechanistic investigation of the manganese-salen epoxidation , T. Bogaerts, A. Van Yperen-De Deyne, S. Wouters, D. Van Neck, P. Van der Voort, V. Van Speybroeck , 15th International Conference on Theoretical Aspects of Catalysis (ICTAC15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
Insight into the formation and reactivity of framework-bound methoxide species in H-ZSM-5 from static and dynamic molecular simulations , J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck , 15th International Conference on Theoretical Aspects of Catalysis (ICTAC15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
Molecular dynamics kinetic study on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, S.L. Moors, B. Ensing, K. Hemelsoet, E.J. Meijer, M. Waroquier, V. Van Speybroeck , 15th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
The influence of catalyst acid strength on reactions relevant for Methanol To Hydrocarbons (MTH) catalysis , M. Westgård Erichsen, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, T. Deconinck, S. Svelle, K. Hemelsoet, V. Van Speybroeck, U. Olsbye , 16th Nordic Symposium on Catalysis (NSC2014) , Oslo, Norway , Sun, 15/06/2014 to Tue, 17/06/2014
QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal-Organic Frameworks from Ab Initio Input , L. Vanduyfhuys, T. Verstraelen, S. Vandenbrande, M. Waroquier, V. Van Speybroeck , Telluride Workshop on Many-Body Interactions: From Quantum Mechanics to Force Fields , Telluride, Colorado, United States , Sun, 15/06/2014 to Thu, 19/06/2014
Radiation induced damage in biomolecules. An ab initio molecular dynamics study on crystalline α-L-rhamnose , S.G. Aalbergsjø, E. Pauwels, A. Van Yperen-De Deyne, V. Van Speybroeck, E. Sagstuen , FemEx-Oslo conference , Oslo, Norway , Fri, 13/06/2014 to Mon, 16/06/2014
Ab initio high-throughput study of extrinsic point defect embedding enthalpies in Si and Ge , M. Sluydts, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , EMRS Spring Meeting 2014 , Lille, France , X-16 , Mon, 26/05/2014 to Fri, 30/05/2014
Tailoring Metal-organic frameworks for adsorption applications , D.E.P. Vanpoucke, T. Verstraelen, M. Vandichel, A. Ghysels, K. Lejaeghere, V. Van Speybroeck , E-MRS 2014 Spring Meeting , Lille, France , Mon, 26/05/2014 to Fri, 30/05/2014
Checking the engines: quantitative error bar assessment for DFT-based property predictions , K. Lejaeghere, J. Jaeken, V. Van Speybroeck, S. Cottenier , E-MRS 2014 Spring Meeting , Lille, France , Mon, 26/05/2014 to Fri, 30/05/2014
An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , E-MRS 2014 Spring Meeting , Lille, France , Mon, 26/05/2014 to Fri, 30/05/2014
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , 247th National spring meeting of the American Chemical Society (ACS) , Dallas, TX, USA , Sun, 16/03/2014 to Thu, 20/03/2014
Charge transfer in polarizable force fields: Importance of the electronic kinetic energy , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , 247th ACS National Meeting & Exposition , Dallas, USA , COMP43 , Sun, 16/03/2014 to Thu, 20/03/2014
Unraveling the mechanism of the manganese-salen epoxidation , T. Bogaerts, A. Van Yperen-De Deyne, S. Wouters, D. Van Neck, P. Van der Voort, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Molecular dynamics kinetic study on zeolite-catalyzed reactions , K. De Wispelaere, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
A theoretical assignment scale of aromatic and aliphatic MTO intermediates , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Molecular dynamics study of diffusion in 8-ring zeolites , S.L. Moors, A. Ghysels, K. De Wispelaere, K. Hemelsoet, V. Van Speybroeck, M. Waroquier , NCCC XV , Noordwijkerhout , 1 , Mon, 10/03/2014 to Wed, 12/03/2014
A method for investigating radiation damage , S.G. Aalbergsjø, E. Pauwels, A. Van Yperen-De Deyne, V. Van Speybroeck, E. Sagstuen , Semi-Annual Norwegian Biophysics meeting , Oslo, Norway , Thu, 06/03/2014 to Fri, 07/03/2014
Modeling aldol condensations in UiO-66 type materials , J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck , ChemCys , Blankenberge, Belgium , Thu, 27/02/2014 to Fri, 28/02/2014
Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity , N. Piens, K. Mollet, H. Goossens, S. Catak, M. Waroquier, K. Törnroos, V. Van Speybroeck, N. De Kimpe, M. D'Hooghe , 12th Chemistry Conference for Young Scientists , Blankenberge, Belgium , Thu, 27/02/2014 to Fri, 28/02/2014
Towards better drug delivery systems: Theoretical calculations on the cationic ring-opening polymerization of poly(2-oxazoline)s , D. Hertsen, H. Goossens, R. Hoogenboom, V. Van Speybroeck , ChemCys , Blankenberge, Belgium , Thu, 27/02/2014 to Fri, 28/02/2014
Substituent effects on absorption spectra of pH indicators: An experimental and computational study of sulfonphthaleine dyes , T. De Meyer, K. Hemelsoet, K. De Clerck, V. Van Speybroeck , ChemCys , Blankenberge, Belgium , Thu, 27/02/2014 to Fri, 28/02/2014
Application of molecular simulations to study zeolite-catalyzed reactions , K. De Wispelaere , Computational Chemistry group meeting, HIMS, UvA , Amsterdam, The Netherlands , Fri, 21/02/2014
Improved force-field electrostatics: decomposition of ab initio interaction energies , S. Vandenbrande , P7/5 - PL3 meeting , Ghent, Belgium , Fri, 07/02/2014
COK-18, A chain-like POSiSil , S. Smet, S. Vandenbrande, P. Verlooy, L. Joos, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, J.A. Martens , Annual IAP - WP2 Meeting (P7/05) , Gent, Belgium , Wed, 05/02/2014
ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , 11th Quantum Chemistry in Belgium Meeting , Namur, Belgium , - , Thu, 23/01/2014

2013

Ligand engineering of colloidal nanocrystals , M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier , 14th UGent FEA PhD Symposium , Ghent Belgium , 83 , Fri, 06/12/2013
Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity , N. Piens, K. Mollet, H. Goossens, S. Catak, M. Waroquier, K. Törnroos, V. Van Speybroeck, N. De Kimpe, M. D'Hooghe , 17th Sigma-Aldrich Organic Synthesis Meeting , Blankenberge, Belgium , Thu, 05/12/2013 to Fri, 06/12/2013
Ab initio study of synergetic effects of Mn and Si in the interaction with point defects in BCC Fe , A. Bakaev, D. Terentyev, D. Van Neck , 5th Workshop on Nuclear Fe Alloys (n-FAME) , Rome, Italy , Thu, 28/11/2013 to Fri, 29/11/2013
Unraveling the methanol conversion process: insights from extended cluster models and molecular dynamics , K. De Wispelaere , Computational Chemistry group meeting, HIMS, UvA , Amsterdam, The Netherlands , Fri, 11/10/2013
Kinetic and Mechanistic Study on the radical PPV polymerization via the Gilch route including diradical character of different monomers and dimers , J. Durdevic, S. Catak, B. Champagne, T. Junkers, D. Vanderzande, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Characterization of Methanol-to-Olefin Intermediates in Chabazite Zeolites using in-situ UV/Vis Microspectroscopy combined with Ab Initio Simulations , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , XIth European Congress on Catalysis , Lyon - France , Sun, 01/09/2013 to Fri, 06/09/2013
A new DFT approach to polarizable force-fields , T. Verstraelen , Interdisciplinary Conference Series: Applied Mathematics, Modeling, and Computer Science (AMMCS-2013) , Waterloo, Ontario, Canada , Mon, 26/08/2013 to Sat, 30/11/2013
Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , J. Van der Mynsbrugge, S. Schallmoser, M. Sanchez-Sanchez, M. Waroquier, J.A. Lercher, V. Van Speybroeck , Gordon Research Seminar Nanoporous Materials & Their Applications , Holderness, NH, USA , Sat, 10/08/2013 to Sun, 11/08/2013
A deterministic model for Norton's dome , S. Wenmackers, D.E.P. Vanpoucke , Foundations of Physics, 17th UK and European meeting , Münich, Germany , Mon, 29/07/2013 to Wed, 31/07/2013
Design of zeolite by inverse sigma transformation , E. Verheyen, L. Joos, K. Van Havenbergh, E. Breynaerts, N. Kasian, E. Gobechiya, K. Houthoofd, C. Martineau, M. Hinterstein, F. Taulelle, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens , IZC17 , Moscow, Russia , p. 70 , Sun, 07/07/2013 to Fri, 12/07/2013
The superacid that can keep our air superclean , L. Joos, S. Heylen, V. Van Speybroeck, C. Kirschhock, J.A. Martens , TEDxGhent , Gent , Sat, 22/06/2013
Design of enantioselective catalysts in MOF architectures: a combined computational and experimental approach , T. Bogaerts, M. Vandichel, Y-Y Liu, M. Waroquier, V. Van Speybroeck, P. Van der Voort , Congress on Catalysis Applied to. Fine Chemicals , Turku Finland , Sun, 16/06/2013 to Wed, 19/06/2013
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials , L. Vanduyfhuys, T. Verstraelen, D.E.P. Vanpoucke, M. Waroquier, V. Van Speybroeck , MACADEMIA Annual Meeting , Brussels, Belgium , Mon, 10/06/2013 to Tue, 11/06/2013
Ab initio study of basic properties of minor alloying elements in high-Cr ferritic steels , A. Bakaev, L. Malerba , 4th n-FAME and 22nd Fe-Cr alloys workshop , Edinburgh, Scotland , Tue, 04/06/2013 to Wed, 05/06/2013
Richardson-Gaudin Integrable Systems (and Beyond) for Strongly Correlated Quantum Many-Body Systems , S. De Baerdemacker, P.W. Ayers, P. Bultinck, P.A. Johnson, P.A. Limacher, D. Van Neck, M. Van Raemdonck , MQM 2013 , Lugano, Switzerland , Sun, 02/06/2013 to Fri, 07/06/2013
Atomistic modelling of interaction of edge dislocations with radiation defects in austenitic alloys FeNiCr , A. Bakaev, D. Terentyev, P. Grigorev, E. Zhurkin , XXXXIII Tulinov conference. Physics of interaction of charged particles with crystals , Moscow, Russia , Tue, 28/05/2013 to Thu, 30/05/2013
Calculating Hirshfeld-I charges in solids: Implementation, pitfalls and applications , D.E.P. Vanpoucke, S. Van Damme, S. Cottenier, P. Bultinck, I. Van Driessche, V. Van Speybroeck , Belgian Physical Society Meeting , Louvain-la-neuve, Belgium , CMN4 , Wed, 22/05/2013
Theoretical thermochemistry of Po interacting with LBE and filter materials , K. Rijpstra, A. Van Yperen-De Deyne, M. Waroquier, S. Cottenier, V. Van Speybroeck , Semi-annual SEARCH progress meeting , Pula, Sardinia, Italy , Mon, 06/05/2013 to Wed, 08/05/2013
UV/Vis Spectra of Carbonaceous Methanol-to-Olefins Intermediates using TD-DFT combined with Molecular Dynamics , K. Hemelsoet, K. De Wispelaere, T. De Meyer, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, Q. Qian, B.M. Weckhuysen , TD-DFT Conference , Nantes, France , Tue, 23/04/2013 to Fri, 26/04/2013
Investigation of tunable buffer layers for coated superconductors , D.E.P. Vanpoucke , 2013 Annual Meeting of BCerS , Hasselt, Belgium , B7-B7 , Fri, 19/04/2013
Robust methods for predicting the transition states of chemical reactions: New approaches that focus on key coordinates , P.W. Ayers, S. Rabi, T. Verstraelen, S.K. Burger , ACS Spring Meeting , New Orleans, US , Mon, 08/04/2013 to Fri, 12/04/2013
Modulating active sites in MOFs for improved Lewis acid or base catalysis , F. Vermoortele, P. Valvekens, A. Vimont, V. Van Speybroeck , 245th National Spring Meeting of the American-Chemical-Society (ACS) , New Orleans, USA , 1116-INOR , Sun, 07/04/2013 to Thu, 11/04/2013
Oxygen diffusion water, alkanes, and lipid bilayers , A. Ghysels, R.M. Venable, R.W. Pastor, G. Hummer , ACS Spring Meeting , New Orleans, USA , COMP 420 , Sun, 07/04/2013 to Thu, 11/04/2013
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics , K. De Wispelaere, K. Hemelsoet, S.L. Moors, M. Waroquier, V. Van Speybroeck , XIVth Netherlands' Catalysis and Chemistry Conference (NCCC XIV)) , Noordwijkerhout, The Netherlands , p. 140 , Mon, 11/03/2013 to Wed, 13/03/2013
An extended Pareto approach to computational materials design , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , (presenting author K. Lejaeghere) DPG Spring Meeting , Regensburg, Germany , p. 390 , Mon, 11/03/2013 to Fri, 15/03/2013
Ab initio study of W-Ta (-H,-He) alloy for fusion applications , A. Bakaev , TEC PhD Day at DIFFER , Nieuwegein, Netherlands , p. , Fri, 25/01/2013
Derivation of generic force field terms & Applications to describe thermodynamics of nanoporous materials , L. Vanduyfhuys, A. Ghysels, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck , IAP P7/05 Platform 3 meeting , Namur, Belgium , Thu, 10/01/2013

2012

Colour changing wound bandages , T. De Meyer , 13th UGent FEA PhD Symposium , Ghent, Belgium , p. 24 , Wed, 05/12/2012
Finding an optimal zeolite catalyst: it’s what’s inside that matters , J. Van der Mynsbrugge , 13th FEA PhD Symposium , Ghent, Belgium , p. , Wed, 05/12/2012
Chemistry: Theory meets Experiment , H. Goossens , 13th UGent FEA PhD Symposium , Ghent, Belgium , p. 34 , Wed, 05/12/2012
Theorethical thermochemistry of Po interacting with LBE and filter materials , K. Rijpstra, A. Van Yperen-De Deyne, M. Waroquier, S. Cottenier, V. Van Speybroeck , 11th International Workshop on Spallation Materials Technology , Gent, Belgium , Mon, 05/11/2012 to Fri, 09/11/2012
Modelling of radiation hardening of austenitic alloys , A. Bakaev , 2nd Day of the PhD's 2012, SCK-CEN , Mol, Belgium , p. , Fri, 26/10/2012
Bond Dissociation & Electronegativity Equalization , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , CQCG - Discussion day on exchange-correlation and chemical bonding , Ghent, Belgium , http://www.quantum.ugent.be/mediawiki/index.php?title=Toon_Verstraelen , Mon, 08/10/2012
Pragmatic band gap calculations as a 'sieve' for experimental tabulations , D.M. Tomecka, S. Cottenier, V. Van Speybroeck, M. Waroquier , 17th ETSF Workshop on Electronic Excitations , Coimbra, Portugal , Tue, 02/10/2012 to Fri, 05/10/2012
Model-guided design of Metal-organic Frameworks , V. Van Speybroeck , KICK-OFF MEETING IAP P7/05 , Leuven , Fri, 21/09/2012
Electronic modification and controlled defect introduction improve the catalytic activity of Zr-MOFs , F. Vermoortele, B. Van de Voorde, B. Bueken, R. Ameloot, D. De Vos, M. Vandichel, M. Waroquier, V. Van Speybroeck , MOF2012 , Edinburgh, UK , p. 121 , Sun, 16/09/2012 to Wed, 19/09/2012
Modeling Lewis acid catalyzed reactions in MOFs: How to solve the challenges? , M. Vandichel, F. Vermoortele, B. Van de Voorde, S. Cottenie, D. De Vos, M. Waroquier, V. Van Speybroeck , MOF2012 , Edinburgh, UK , p. 37 , Sun, 16/09/2012 to Wed, 19/09/2012
Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study , K. Hemelsoet, Q. Qian, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , ZMPC2012 , Hiroshima, Japan , p. 74 , Sat, 28/07/2012 to Wed, 01/08/2012
A combined theoretical and in-situ spectroscopy study to obtain mechanistic insight into active MTO routes in chabazite derived topologies , V. Van Speybroeck, K. Hemelsoet, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, Q. Qian, B.M. Weckhuysen , 15th International Congress on Catalysis (ICC2012) , München, Germany , p. ** , Sun, 01/07/2012 to Fri, 06/07/2012
Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study , K. Hemelsoet, Q. Qian, K. De Wispelaere, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , ICTAC-14 , Vlissingen, The Netherlands , p. 44-45 , Tue, 26/06/2012 to Sat, 30/06/2012
Valence Force Fields for Microporous Materials , T. Verstraelen, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier , ICTAC-14 , Vlissingen, The Netherlands , p. 114-115 , Tue, 26/06/2012 to Sat, 30/06/2012
Effect of carbon fouling of cobalt surfaces on the reactivity of CO in Fischer-Tropsch synthesis , L. Joos, I. Filot, M. Waroquier, S. Cottenier, V. Van Speybroeck, R.A. van Santen , 14th International Conference on Theoretical Aspects of Catalysis (ICTAC-14 - 2012) , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Microchemistry of dislocation loops in ferritic Fe-Cr and Fe-Cu-Ni-Mn alloys studied by atomistic Metropolis Monte Carlo , G. Bonny, D. Terentyev, E. Zhurkin, A. Bakaev , COSIRES 2012 (COmputer SImulations of Radiation Effects in Solids) , Santa Fe, USA , p. , Sun, 24/06/2012 to Fri, 29/06/2012
Implosion-based mapping procedure between all-atom and coarse-grained normal modes , A. Ghysels, B.T. Miller, F. Pickard IV, B.R. Brooks , ISQBP 2012 President’s Meeting , Långholmen, Stockholm , p. 9 , Sun, 17/06/2012 to Wed, 20/06/2012
An REMD and QM/MM study into the sequence effect on asparagine deamidation , E. Pauwels, S.L. Moors, J. Felix, S.N. Savvides, M. Waroquier, V. Van Speybroeck, S. Catak , Enhancing Organocatalysis by Joining Advanced Theorectical and Experimental Approches , Lugano, Zwitseland , p. 9-10 , Wed, 13/06/2012 to Fri, 15/06/2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison , K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier , (presenting author S. Cottenier) ICAMM 2012 & VASP Workshop , Nantes, France , p. 34-35 , Mon, 11/06/2012 to Sat, 16/06/2012
pH-sensitivity of azo dyes , T. De Meyer, L. Van der Schueren, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , Fiber Society Spring Conference 2012 , EMPA, Lausanne, Switzerland , p. 103-104 , Wed, 23/05/2012 to Fri, 25/05/2012
The ground state elemental crystals as a benchmark for solid state DFT: intrinsic accuracy and code comparison , K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier , (presenting author S. Cottenier) Ab initio Description of Iron and Steel: Thermodynamics and Kinetics (ADIS 2012) , Ringberg Castle (Tegernsee, Germany) , p. 59 , Sun, 29/04/2012 to Fri, 04/05/2012
The role of Kohn-Sham response in polarizable force fields , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Current Status of Conceptual Density Functional Theory , Ghent, Belgium , Fri, 13/04/2012
ACKS2: atom-condensed Khon Sham DFT approximated to second order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , DFTM2012 , Ghent Univeristy, Het Pand, Ghent, Belgium , O11 , Sun, 01/04/2012 to Fri, 06/04/2012
Variational optimization of second order density matrices: the past, the present and the future , H. van Aggelen, B. Verstichel, P. Bultinck, D. Van Neck, P.W. Ayers , DFTM2012 , Ghent Univeristy, Het Pand, Ghent, Belgium , O10 , Sun, 01/04/2012 to Fri, 06/04/2012
Effect of the (n +1) residue on peptide deamidation , S. Catak, J. Felix, V. Van Speybroeck, M. Waroquier, E. Pauwels , ACS Spring 2012 National Meeting & Exposition , San Diego, USA , Sun, 25/03/2012 to Thu, 29/03/2012
Seeing the molecules - using DFT calculations and periodic boundary conditions , S.G. Aalbergsjø, E. Pauwels, E.O. Hole, E. Sagstuen , Kongsvold Biophysics Meeting 2012 , Kongsvold, Norway , p. , Thu, 15/03/2012 to Sat, 17/03/2012
Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology , J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , p. 136 , Mon, 05/03/2012 to Wed, 07/03/2012

2011

Role of polyaromatics in coke growth processes , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , WOG meeting 'Fundamental and Applied Aspects of Density Functional Theory' , Ghent, Belgium , Fri, 28/10/2011
Constant load testing with in-situ hydrogen charging on martensitic ultra , L. Duprez, M. Arafin, F. Van den Abeele, N. Bernier, D.B. Rosado, J. De Mey, V. Van Speybroeck , Steely Hydrogen Conference , Ghent, Belgium , 133-146 , Wed, 28/09/2011 to Thu, 29/09/2011
Tuning of CeO2 buffer layers for coated superconductors through metal doping , D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, P. Bultinck, I. Van Driessche , E-MRS 2011 Fall Meeting , Warsaw, Poland , Mon, 19/09/2011 to Fri, 23/09/2011
Investigation of Confinement Effects on Zeolite-Catalyzed Methylation Reactions , J. Van der Mynsbrugge, K. De Wispelaere, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Abstract OC 059 , Sun, 17/07/2011 to Fri, 22/07/2011
Structure prediction in the Zn-Al-O phase diagram , K. Rijpstra, S. Cottenier, M. Waroquier, V. Van Speybroeck , DN-NSM 2011 international workshop , Poitiers, France , p. 27 , Thu, 23/06/2011 to Sat, 25/06/2011
Reduced density matrix optimization using the boundary point , W. Poelmans , FANTOM Study Week on Dark Matter , Münster, Germany , Mon, 06/06/2011 to Fri, 10/06/2011
Matrix product states: imposing SU(2) x U(1) symmetry , S. Wouters , FANTOM Study Week on Dark Matter , Münster, Germany , Mon, 06/06/2011 to Fri, 10/06/2011
Molecular modeling of flavin ring plasticity: in-silico mutation of an Old Yellow Enzyme , E. Pauwels, J. Elegheert, M. Waroquier, S.N. Savvides , 2nd Belgian Biophysical Society Young Scientist Day , Ghent, Belgium , Tue, 31/05/2011
Faster Potential Energy Surfaces: The 'art' of Making Force Fields , T. Verstraelen , IPAM CCSWS4: Physical Frameworks for Sampling Chemical Compound Space , Los Angeles, CA, US , Sun, 15/05/2011 to Fri, 20/05/2011
Classification of quorum-sensing peptides , E. Wynendaele, E. Pauwels, C. Van de Wiele, A. Bronselaer, G. De Tre, B. De Spiegeleer , 15de forum der Farmaceutische Wetenschappen , Spa, Belgium , http://archive.ugent.be/record/1223747 , Thu, 12/05/2011 to Fri, 13/05/2011
Interaction of W and Mo with vacancy defects in bcc Fe studied by ab initio methods , D. Terentyev, A. Bakaev, G. Bonny, V. Van Speybroeck , EMRS 2011 Spring Meeting , Nice, France , Mon, 09/05/2011 to Fri, 13/05/2011
Ab initio calculations towards development of Fe-Cr-X Interatomic Potentials , A. Bakaev , 18th Workshop on Multiscale Modelling and Basic Experiments of Iron-Chromium Alloys for Nuclear Applications , Dresden, Germany , p. , Wed, 04/05/2011 to Thu, 05/05/2011
Molecular modeling: Protein folding, dynamics and reactions at the atomic scale , E. Pauwels , Seminar at Department for Molecular Biomedical Research , Ghent, Belgium , Thu, 14/04/2011
Kinetic study of methylation reactions in zeolites , J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , ACS Spring 2011 National Meeting & Exposition - Division of Computers in Chemistry, Quantum Chemistry , Anaheim, California, USA , Sun, 27/03/2011 to Thu, 31/03/2011
Understanding framework flexibility by Monte Carlo simulation , A. Ghysels, V. Van Speybroeck, M. Waroquier, B. Smit , ACS Spring 2011 National Meeting & Exposition , Anaheim, California, USA , 14-COMP , Sun, 27/03/2011 to Thu, 31/03/2011
First principle kinetic studies of zeolite-catalyzed reacions relevant for the MTO process , V. Van Speybroeck , ACS Spring 2011 National Meeting & Exposition - Division of Petroleum Chemistry, Acid, Base and Zeolite Catalysis , Anaheim, California, USA , 26-PETR , Sun, 27/03/2011 to Thu, 31/03/2011
Advanced normal mode analysis for multi-scale modeling , A. Ghysels, B.T. Miller, M. Waroquier, B.R. Brooks , ACS Spring 2011 National Meeting & Exposition , Anaheim, California, USA , Abstract COMP309 , Sun, 27/03/2011 to Thu, 31/03/2011
Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion: a combined DFT and experimental study , K. Hemelsoet, L. Aramburo, D. Mores, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier , XIIth Netherlands' Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , p. 119 , Mon, 28/02/2011 to Wed, 02/03/2011
Modeling Lewis catalyzed reactions in Metal Organic Frameworks , M. Vandichel, S. Cottenie, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , XIIth Netherlands' Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , p. 120 , Mon, 28/02/2011 to Wed, 02/03/2011
Investigating framework flexibility with Monte Carlo simulations , A. Ghysels , 2nd CP2K Tutorial: enabling the power of imagination in MD simulations , Zurich, Switzerland , Mon, 07/02/2011 to Fri, 11/02/2011
DFT study of La2Ce2O7 : a question of order , D.E.P. Vanpoucke, V. Narayanan, S. Cottenier, V. Van Speybroeck, P. Bultinck, I. Van Driessche , Annual meeting of the Belgian Ceramic Society 2011 (BCerS 2011) , Mons, Belgium , Mon, 07/02/2011
Ab initio calculations in W-based alloys , A. Bakaev , PhD Day UG / FZJ / SCK.CEN , Julich, Germany , p. , Thu, 20/01/2011
Ab initio screening of suitable tungsten alloys as first wall material in nuclear fusion reactors , K. Lejaeghere , PhD Day UG / FZJ / SCK.CEN , Juelich, Germany , Thu, 20/01/2011

2010

Efficient calculation of QM/MM frequencies with the Mobile Block Hessian method , A. Ghysels, H. Lee Woodcock III, Y. Shao, J. Kong, B.R. Brooks, D. Van Neck, V. Van Speybroeck, M. Waroquier , North American Meeting on Industrial and Applied Mathematics (NAMIAM) , Huatulco, Mexico , Mon, 06/12/2010 to Sat, 11/12/2010
QM Metadynamics Study on Peptide Deamidation , S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck , Chemical Physics Congress-IX , Cesme, Izmir, Turkey , Thu, 14/10/2010 to Sat, 16/10/2010
First principle kinetic studies of zeolite-catalyzed methylation reactions: towards kinetic accuracy for rate constants , V. Van Speybroeck, J. Van der Mynsbrugge, M. Vandichel, K. Hemelsoet, D. Lesthaeghe, M. Waroquier , 1st International Workshop of the European Nanoporous Materials Institut e of Excellence (ENMIX) , Antwerp, Belgium , Mon, 04/10/2010 to Tue, 05/10/2010
Development of reliable force fields for metal-organic frameworks , L. Vanduyfhuys , IAP-WP3 meeting , Leuven, Belgium , Thu, 16/09/2010
Electron penetration into the nucleus and its effect on the quadrupole interaction , K. Koch, K. Koepernik, D. Van Neck, S. Cottenier , 3rd Joint International Conference on Hyperfine Interactions and International Symposium on Nuclear Quadrupole Interactions , CERN, Geneva, Switzerland , Mon, 13/09/2010 to Fri, 17/09/2010
Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics , V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, J. Van der Mynsbrugge, M. Waroquier , Metal Organic Frameworks (MOF 2010) , Marseille, France , Sun, 05/09/2010 to Wed, 08/09/2010
Development of vanadium-containing metal-organic frameworks as heterogeneous catalysts , K. Leus, M. Vandichel, A. Verberckmoes, V. Van Speybroeck, G.B. Marin, P. Van der Voort , 10th International symposium on the Scientific Bases for the Preparation of Heterogeneous Catalysts (PREPA10) , Louvain-la-Neuve, Belgium , Sun, 11/07/2010 to Thu, 15/07/2010
Crystalline Fe under TPa pressures: simple or complex? , S. Cottenier, M. Probert, V. Van Speybroeck, M. Waroquier , International Conference on Advanced Materials Modeling (ICAMM 2010) , Institut des Matériaux Jean Rouxel, Université de Nantes, France , Thu, 08/07/2010 to Sat, 10/07/2010
Hyperfine Interactions , S. Cottenier , 17th WIEN2k workshop , Institut des Matériaux Jean Rouxel, Université de Nantes, Nantes, France , Mon, 05/07/2010 to Wed, 07/07/2010
Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition , K. Hemelsoet, A. Nollet, V. Van Speybroeck, M. Waroquier , IZC-IMMS 2010 , Sorrento, Italy , 691-692 , Sun, 04/07/2010 to Fri, 09/07/2010
Faddeev Random Phase Approximation for Molecules , M. Degroote , Conference on Computational Physics 2010 (CCP2010) , Trondheim, Norway , Wed, 23/06/2010 to Sat, 26/06/2010
DFT and TDDFT studies of deprotonation from oxygen in rhamnose cations , S.G. Aalbergsjø, H. De Cooman, E. Sagstuen, E. Pauwels , Quantum Chemistry beyond the Arctic Circle , Sommarøy-Tromsø, Norway , Wed, 23/06/2010 to Sat, 26/06/2010
Variational determination of the second-order density matrix , B. Verstichel , Conference on Computational Physics 2010 (CCP2010) , Trondheim, Norway , Wed, 23/06/2010 to Sat, 26/06/2010
First principle kinetics in zeolitic materials , V. Van Speybroeck , 13th International Conference on Theoretical Aspects of Catalysis , Matsushima, Japan , Mon, 21/06/2010 to Fri, 25/06/2010
The Development of Transferable Charge Equilibration Models , T. Verstraelen , Many-Body Interactions: From Quantum Mechanics to Force Fields , Telluride Science Research Center, Telluride, Colorado, US , Mon, 14/06/2010 to Fri, 18/06/2010
The electronegativity equalization method and the split charge equilibration applied to organic systems: parameterization, validation and comparison , T. Verstraelen, V. Van Speybroeck, M. Waroquier , Advances in the Implementation of Polarizable Force Fields for Molecular Simulations , Lausanne, Switzerland , Mon, 07/06/2010 to Wed, 09/06/2010
The Electronegativity Equalization Method and the Split Charge Equilibration Applied to Organic Systems: Parameterization, Validation and Comparison , T. Verstraelen , Advances in the Implementation of Polarizable Force Fields for Molecular Simulations, CECAM-HQ-EPFL , Lausanne, Switzerland , http://www.cecam.org/workshop-4-382.html?presentation_id=4196 , Mon, 07/06/2010 to Wed, 09/06/2010
Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , IZC-IMMS 2010 , Napoli, Italy , p. 699-700 , Fri, 04/06/2010 to Wed, 09/06/2010
Electron magnetic resonance study of primary free radicals in trehalose single crystals , M.A. Tarpan, H. De Cooman, E. Sagstuen, F. Callens , 18th Meeting of the Benelux EPR Society , Brussels (Belgium) , Tue, 01/06/2010
Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT (invited talk) , H. De Cooman, M.A. Tarpan, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , The 11th International Workshop on Radiation Damage to DNA , Atlanta, Georgia, USA , Sat, 15/05/2010 to Wed, 19/05/2010
Hyperfine Interactions: an introduction , S. Cottenier , (invited) | Erasmus Intensive Program on 'Engineering and characterization of nanostructures by photon, ion beam and nuclear methods' , Leuven, Belgium , Sun, 25/04/2010 to Tue, 04/05/2010
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , B. De Sterck, S. Catak, M. Waroquier, V. Van Speybroeck , ACS Spring 2010 National Meeting & Exposition , San Francisco, California, USA , Wed, 17/03/2010 to Thu, 25/03/2010
QM metadynamics study on asparagine deamidation in proteins , S. Catak, B. De Sterck, M. Waroquier, V. Van Speybroeck , ACS Spring 2010 National Meeting & Exposition , San Francisco, California, USA , Wed, 17/03/2010 to Thu, 25/03/2010
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective , M. Vandichel, J. Van der Mynsbrugge, T. Verstraelen, M. Maes, L. Alaerts, D. De Vos, M. Waroquier , The 11th Netherlands Catalysis and Chemistry Conference (NCCC XI) , Noordwijkerhout, The Netherlands , Mon, 01/03/2010 to Wed, 03/03/2010
Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective , M. Vandichel, J. Van der Mynsbrugge, T. Verstraelen, M. Maes, L. Alaerts, D. De Vos, M. Waroquier, V. Van Speybroeck , 11th Netherlands Catalysis and Chemistry Conference (NCCC-XI) , Noordwijkerhout, The Netherlands , Mon, 01/03/2010 to Wed, 03/03/2010
DFT-based Elucidation of Asparagine Deamidation in Peptides and Proteins , S. Catak, B. De Sterck, G. Monard, M.F. Ruiz-López, V. Aviyente, M. Waroquier, V. Van Speybroeck , Quantum Chemistry in Belgium 9th edition (QCB9) , Louvain-la-Neuve, Belgium , Tue, 26/01/2010

2009

Insight into zeolite formation mechanisms from a molecular modeling viewpoint , V. Van Speybroeck , Annual IAP-PAI P6/27 Meeting , Leuven, Belgium , Mon, 14/12/2009 to Tue, 15/12/2009
Elucidation of radiation-induced processes using DFT calculations , E. Pauwels, E. Sagstuen, E.O. Hole, M. Waroquier , RRS: 55th Annual Meeting of the Radiation Research Society , Savannah, Georgia, United States , Sat, 03/10/2009 to Wed, 07/10/2009
Normal mode analysis of macromolecular systems with the Mobile Block Hessian method , A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier , International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009) , Rhodos, Greece
4 pages
Tue, 29/09/2009 to Sun, 04/10/2009
DFT calculations of EPR properties: modelling the effect of environment and temperature , E. Pauwels , 7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15 , Antwerp, Belgium , Sun, 06/09/2009 to Fri, 11/09/2009
Thermally activated reactions of radiation-induced radicals in sugar single crystals: an electron magnetic resonance and DFT study , H. De Cooman, H. Vrielinck, E. Pauwels, E. Sagstuen, M. Waroquier, F. Callens , 7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15 , Antwerp, Belgium , Sun, 06/09/2009 to Fri, 11/09/2009
The evaluation of the QM/MM full Hessian and some applications , H. Lee Woodcock III, A. Ghysels, Y. Shao, J. Kong, B.R. Brooks , 238th ACS National Meeting , Washington DC , Sun, 16/08/2009 to Thu, 20/08/2009
Towards normal mode analysis in extended molecular systems: the Mobile Block Hessian approach , A. Ghysels , University of California - Berkeley, CA, USA , Tue, 11/08/2009
Variational Reduced Density Matrix Theory: Successes and Failures , P.W. Ayers, D. Van Neck, P. Bultinck, H. van Aggelen, B. Verstichel , Seventh Canadian Computational Chemistry Conference (CCCC7) , Dalhousie, Canada , Mon, 20/07/2009 to Fri, 24/07/2009
Relativistic effects in solid-state DFT (Invited talk) , S. Cottenier , 16th WIEN2k workshop , Materials Simulation Center, Penn State University, State College, USA , Tue, 23/06/2009 to Fri, 26/06/2009
Growth of naphthalenic HP species: influence of the CHA topology from a molecular perspective , K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , InGAP NANOCAT Summerschool , Trondheim, Norway , Sun, 21/06/2009 to Fri, 26/06/2009
Elucidation of radiation-induced processes using DFT calculations , E. Pauwels, E. Sagstuen, E.O. Hole, M. Waroquier , 11th International Workshop on Electron Magnetic Resonance Of Disordered Systems (EMARDIS) , Sofia-Boyana, Bulgaria , Thu, 11/06/2009 to Wed, 17/06/2009
Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results (Invited talk) , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , 11th International Workshop on Electron Magnetic Resonance Of Disordered Systems (EMARDIS) , Sofia-Boyana, Bulgaria , Thu, 11/06/2009 to Thu, 18/06/2009
First principle chemical kinetics in nanoporous materials , V. Van Speybroeck , ICMS/NRSC-C workshop Frontiers in Catalysis , Eindhoven, The Netherlands , Fri, 05/06/2009
Hyperfine properties of solids calculated from first principles: why do we care? (Invited) , S. Cottenier , Seminar at the Laboratoire de Chimie du Solide Minéral, Université Henri Poincaré , Nancy, France , Thu, 04/06/2009
Dissociation curves from variational second order density matrices: an Atoms in Molecules perspective , P. Bultinck, H. van Aggelen, B. Verstichel, D. Van Neck, P.W. Ayers , 92nd Canadian Chemistry Conference , Hamilton, Canada , Sat, 30/05/2009 to Fri, 05/06/2009
Polymerization Mechanisms , V. Van Speybroeck , Molecular Physical Chemistry of polymers: A theoretical and experimental approach - FRS Lectures in Molecular Physical Chemistry , Louvain-la-Neuve, Belgium , Mon, 25/05/2009 to Fri, 29/05/2009
ENDOR in field-frequency space: orientation, species and quantum state selection , H. Vrielinck, F. Loncke, M.A. Tarpan, H. De Cooman, D. Zverev, F. Callens , 42nd Annual Meeting of the Electron Spin Resonance group of the Royal Society of Chemistry , Norwich, UK , Sun, 19/04/2009 to Thu, 23/04/2009
Lessons from quantum chemistry: accurate quadrupole interactions and electron single-point properties , S. Cottenier, K. Koch , Workshop: 'Understanding inorganic materials with the help of NMR spectroscopy and electronic calculations' , Dresden, Germany , Tue, 24/03/2009 to Wed, 25/03/2009
Deactivation of the catalyst during the MTO process from a molecular modeling perspective , K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Thu, 05/03/2009

2008

Molecular Modeling: From Theory to Application , T. Verstraelen , FirW PhD Symposium 2008 , Ghent, Belgium , Wed, 03/12/2008
Identifying radiation-induced radicals and their formation mechanisms in sugars and sugar derivatives using DFT methods , H. De Cooman, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier , Symposium DFT in Chile and Flanders , VUB, Brussels , Fri, 28/11/2008
First principle chemical kinetics : From gas phase to supramolecular systems , V. Van Speybroeck , WATOC2008 , Sydney, Australia , Sun, 14/09/2008 to Fri, 19/09/2008
Radicals in Sucrose Single Crystals Induced by X-rays at Different Temperatures: a Combined EPR and DFT Study (1st prize Young Investigator Award, ERR 2008) , H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens , ERR 2008 congres (The 36th annual meeting of the European Radiation Research) , Tours, France , Mon, 01/09/2008 to Thu, 04/09/2008
Field-frequency ENDOR spectroscopy of paramagnetic defects in insulating materials , H. Vrielinck, F. Loncke, H. De Cooman, M.A. Tarpan, D. Zverev, P. Matthys, F. Callens , 16th International Conference on Defects in Insulating Materials (ICDIM) 2008 , Aracaju, Brazil , Sun, 24/08/2008 to Fri, 29/08/2008
On the development of a partial vibrational analysis within a QM/MM approach , A. Ghysels, V. Van Speybroeck, B.R. Brooks, M. Waroquier , 3rd CMM 'Users Meet Developers' Workshop on QM/MM Simulations , Philadelphia, Pennsylvania, US , Thu, 21/08/2008 to Sat, 23/08/2008
First principle chemical kinetics: From isolated molecules to supramolecular systems , V. Van Speybroeck , Eurokin’s 10th Anniversary meeting , Lyon, France , Mon, 19/05/2008 to Tue, 20/05/2008
Normal modes in partially optimized systems: the Mobile Block Hessian (MBH) approach , A. Ghysels , Workshop on Mechanistic Analysis of Biological Systems with Novel Computational models , Telluride, Colorado, Us , Mon, 24/03/2008 to Fri, 28/03/2008
Zeobuilder & Tracks , T. Verstraelen , CCP1 Meeting: Molecular Modelling: Tools, GUIs and Visualisation , Daresbury Laboratory, UK , Tue, 11/03/2008 to Thu, 13/03/2008
The Formation of Trans-Fused Macrocycles from N(3),N’(3)-Polymethylenebishydantoins Using Second-Generation Grubbs’ Catalyst , D.D. Claeys, N. Dieltiens, C.V. Stevens, V. Van Speybroeck, M. Waroquier , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
Formation mechanisms for new zeolite materials from a molecular modeling perspective , V. Van Speybroeck, T. Verstraelen, P. Vansteenkiste, D. Lesthaeghe, A. Aerts, C. Kirschhock, J.A. Martens, M. Waroquier , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008

2007

First Principle Simulations Of Reactions In Organic Solvents , V. Van Speybroeck, M. D'Hooghe, N. De Kimpe, M. Waroquier , AIChE's 2007 Annual Meeting , Salt Lake City, Utah, US , Sun, 04/11/2007 to Fri, 09/11/2007
Using Elementary Reactions to Model Growth Processes of Polyaromatic Hydrocarbons under Pyrolysis Conditions of Light Feedstocks , K. Hemelsoet, V. Van Speybroeck, K.M. Van Geem, G.B. Marin, M. Waroquier , AIChE's 2007 Annual Meeting , Salt Lake City, Utah, US , Sun, 04/11/2007 to Fri, 09/11/2007
Standard enthalpy of formation, entropy and heat capacity of hydrocarbons and hydrocarbon radicals: first principles group additive values , M. Sabbe, F. De Vleeschouwer, V. Van Speybroeck, M. Waroquier, M-F. Reyniers, G.B. Marin , Thermodynamics 2007 , Rueil-Malmaison, France , Wed, 26/09/2007 to Fri, 28/09/2007
New force-field models for biporous zeolites with guest molecules , T. Verstraelen, P.W. Ayers, D. Van Neck, V. Van Speybroeck, M. Waroquier , Advanced micro- and mesoporous materials , Varna, Bulgaria , Thu, 06/09/2007 to Sun, 09/09/2007
Nanoslab formation from MFI precursors with interacting TPAOH , P. Vansteenkiste, T. Verstraelen, V. Van Speybroeck, M. Waroquier , Advanced micro- and mesoporous materials , Varna, Bulgaria , Thu, 06/09/2007 to Sun, 09/09/2007
Methanol-to-olefin conversion from first principles: unraveling the complex reaction network , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , Europacat VIII , Turku/Abo, Finland , Sun, 26/08/2007 to Fri, 31/08/2007
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks , B. De Sterck, V. Van Speybroeck, M. Waroquier , ACS Fall Meeting , Boston, MA, US , Sun, 19/08/2007 to Thu, 23/08/2007
Tackling the methanol-to-olefin problem through theoretical calculations: direct mechanisms vs. hydrocarbon pool model , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier , 15th International Zeolite Conference , Beijing, China , Sun, 12/08/2007 to Fri, 17/08/2007
Tentative Models for Radiation-Induced Defects in Sucrose Single Crystals at Room Temperature: a Combined EMR and DFT study , H. De Cooman, A. Dimitrova, E. Pauwels, H. Vrielinck, E. Sagstuen, N.D. Yordanov, M. Waroquier, F. Callens , 10th International Workshop on Electron Magnetic Resonance Of Disordered Systems , Sofia, Bulgaria , Thu, 07/06/2007 to Thu, 14/06/2007
Radiation chemistry on a molecular level: DFT modeling of radical formation in sugars , E. Pauwels , 10th International Workshop on Electron Magnetic Resonance Of Disordered Systems , Sofia, Bulgaria , Thu, 07/06/2007 to Thu, 14/06/2007
Ab initio evaluation of 3-halo-1-azaallyl anions as synthetic building blocks , B. De Sterck, R. Declerck, V. Van Speybroeck, M. Waroquier , National Meeting of the Scientific Research Network(WOG) on Quantum Chemistry , Thu, 24/05/2007
Hyperfine tensor implementation in CP2K and applications , R. Declerck , Working Group Meeting of COST D37 AIMD4GRID: Ab initio Molecular Dynamics for the grid , Zürich, Switzerland , Thu, 12/04/2007 to Fri, 13/04/2007
Rationalization of the polymerization of acrylates , V. Aviyente, I. Değirmenci, D. Avci, V. Van Speybroeck, K. Van Cauter, M. Waroquier , 233rd National Meeting of the Cellulose-and-Renewable-Materials-Division of the American-Chemical-Society (ACS) , Chicago, IL, USA , Sun, 25/03/2007 to Thu, 29/03/2007
On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts , V. Van Speybroeck , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2007 to Wed, 07/03/2007
New methods in force-field development , T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2007 to Wed, 07/03/2007
The methanol-to-olefin process from theoretical perspective , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, M. Waroquier , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2007 to Wed, 07/03/2007

2006

Modeling Elementary Reactions in Coke Formation from First Principles , V. Van Speybroeck, K. Hemelsoet, D. Moran, G.B. Marin, M. Waroquier , AIChE (American Institute of Chemical Engineering) , Industrial Applications of Computational Chemistry and Molecular Simulations , San Francisco (CA), US , Sun, 12/11/2006 to Fri, 17/11/2006
Theoretical study on elementary reaction steps in the methanol-to-olefin process , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier , 232nd ACS national meeting: 'Symposium on Clean Fuels from Biomass' , San Francisco, California, USA , Sun, 10/09/2006 to Thu, 14/09/2006
On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts , V. Van Speybroeck, J.G. de Vries, R.J. Meier, M. Waroquier , 232nd ACS National Meeting, Division of Inorganic Chemistry, Section Organometallic: Catalysis , San Francisco, California, USA , Sun, 10/09/2006 to Thu, 14/09/2006
New developments in the parameterization of force fields based on ab initio training data , T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier , CECAM Workshop: Computational aspects of building blocks, nucleation, and synthesis of porous materials , Lyon, France , Mon, 28/08/2006 to Thu, 31/08/2006
Physisorption of C2-C8 alkenes in H-FAU and H-ZSM-5 , B. De Moor, E. Kint, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, G.B. Marin , 3rd International conference on Foundations of Molecular Modeling and Simulation (FOMMS 2006) , Blaine, WA, USA , Sun, 09/07/2006 to Fri, 14/07/2006
Ab initio rate coefficients for hydrogen abstraction reactions , M. Sabbe, A.G. Vandeputte, M-F. Reyniers, V. Van Speybroeck, M. Waroquier, G.B. Marin , 3rd International conference on Foundations of Molecular Modeling and Simulation (FOMMS 2006) , Blaine, WA, USA , Sun, 09/07/2006 to Fri, 14/07/2006
Density functional theory for quasiparticle properties , D. Van Neck , 25th International Workshop on Nuclear Theory , Rila Mountain (Govedartze), Bulgaria , Mon, 26/06/2006 to Sat, 01/07/2006
On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts , V. Van Speybroeck, M. Waroquier, J.G. de Vries, R.J. Meier , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
Elementary reactions in the MTO process: Are we finally on the right track? , D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
Identifying radiation-induced radicals in sugars based on ab-initio calculations , E. Pauwels, G. Vanhaelewyn, M. Waroquier , IXth International Workshop on Radiation Damage to DNA , Tekirova, Antalya, Turkey , Sat, 13/05/2006 to Wed, 17/05/2006
Reactivity of Radical Reactions involving Polycyclic Aromatic Hydrocarbons , K. Hemelsoet, V. Van Speybroeck, D. Moran, L. Radom, M. Waroquier , Reactivity Symposium, Theoretical aspects of reactivity , Brussels (Belgium) , Wed, 05/04/2006 to Fri, 07/04/2006

2005

Chemical kinetics of organic and organometallic reactions through molecular modeling , V. Van Speybroeck , Invited stay in the group of Prof. Aviyente, Istanbul, Turkey , Tue, 22/11/2005 to Fri, 25/11/2005
Understanding the failure of direct mechanisms in the zeolite-catalysed MTO process through ab initio calculations , D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier , New trends in catalysis , Brussels (Belgium) , Tue, 11/10/2005 to Thu, 13/10/2005
Identification of radiation-induced radicals in crystalline sugars: confronting ab-initio calculations with magnetic resonance experiment , E. Pauwels, V. Van Speybroeck, M. Waroquier , 9th International workshop on Electron Magnetic Resonance of Disordered Systems (EMARDIS) , Sofia, Bulgaria , Wed, 08/06/2005 to Wed, 15/06/2005
Probing interactions between rare-earth ions in a Cs2NaY1-xErxF6 concentration series, a model system for wide-bandgap solids , H. Vrielinck, I. Izeddin, T. Gregorkiewicz, H. De Cooman, F. Loncke, F. Callens, J. Lauwaert, P. Clauws , E-MRS 2005 Spring Meeting , Strasbourg, France , Tue, 31/05/2005 to Fri, 03/06/2005
Exploring the possibilities of organic-functionalized zeolites through ab initio calculations , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , WOG Contactforum: The active site - from catalyst to reactor , Brussels (Belgium) , Thu, 19/05/2005 to Fri, 20/05/2005
Reactivity Indicators within Density Functional Theory , K. Hemelsoet, V. Van Speybroeck, M. Waroquier , School of Chemistry , University of Sydney, Australia , Wed, 09/02/2005

2004

Calculation of hydrocarbon bond dissociation energies in a computationally efficient way , V. Van Speybroeck, G.B. Marin, M. Waroquier , ICCMSE 2004 , Attica, Greece , Fri, 19/11/2004 to Tue, 23/11/2004
Ab initio study on the chemical properties and possible applications of organic functionalized zeolites , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , 3rd EFCATS School of Catalysis , Ustron, Poland , Tue, 21/09/2004 to Sun, 26/09/2004
Zeobuilder: A GUI-toolkit with building algorithms for the construction of complex zeolite models , T. Verstraelen, V. Van Speybroeck, M. Waroquier , 3rd EFCATS School of Catalysis , Ustron, Poland , Tue, 21/09/2004 to Sun, 26/09/2004

2003

The Car-Parrinello molecular dynamics method and its ability to discover new reaction pathways , D. Lesthaeghe, V. Van Speybroeck, M. Waroquier , Graduate Course on Theoretical Chemistry and Spectroscopy , Han-sur-Lesse, Belgium , Mon, 08/12/2003 to Fri, 12/12/2003
Study of radical defects in crystalline lattices from first principles molecular dynamics simulations , V. Van Speybroeck, E. Pauwels, F. Stevens, M. Waroquier , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels (Belgium) , Sun, 07/09/2003 to Fri, 12/09/2003
Free radical polymerizations: kinetic parameters in terms of the length of the polymer chain (Invited) , V. Van Speybroeck , Symposium 'Simulation approaches for investigating the reaction mechanisms and properties of polymers' , Namur, Belgium , Mon, 16/06/2003
Discrete Green's functions approach to saturation in nuclear matter , Y. Dewulf , ECT-meeting 'Short- and long-range contributions to nuclear binding and saturation' , Trento, Italy , Mon, 02/06/2003 to Sat, 07/06/2003
Nuclear matter, neutron matter, symmetry energy: Green's function calculation versus hole-line expansions (Invited) , D. Van Neck , ECT-meeting 'Short- and long-range contributions to nuclear binding and saturation' , Trento, Italy , Mon, 02/06/2003 to Sat, 07/06/2003
Ab initio investigation of chalcogen defects alkali halides , F. Stevens , 11th Meeting of the Benelux EPR Society , Nijmegen, the Netherlands , Thu, 17/04/2003

2002

Kinetics of 1-hexene isomerization with methane sulphonic acid from first principles , V. Van Speybroeck, D. Van Neck, M. Waroquier , Eurokin meeting , Terneuzen, The Netherlands , Mon, 25/11/2002
Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions , V. Van Speybroeck, M. Waroquier , EUCO-CC4, 4th European Conference on Computational Chemistry , Assisi, Italy , Sun, 01/09/2002 to Fri, 06/09/2002
Review and recent advances in electron magnetic resonance on saccharides , G. Vanhaelewyn, E. Pauwels, M. Waroquier, F. Callens , 10th Meeting of the Benelux EPR Society , Brussels (Belgium) , Wed, 15/05/2002
Microscopic Study of exchange-correlation functionals in DFT by using Green's function perturbation techniques , K. Peirs, D. Van Neck, M. Waroquier , 223rd ACS National Meeting , Orlando, Florida, US , Sun, 07/04/2002 to Thu, 11/04/2002

2001

Self-consistent solution of Dyson's equation up to second order for atomic systems , K. Peirs , Contact Forum WOG-Density Functional Theory , Leuven, Belgium , Mon, 17/09/2001
Ab-initio static and dynamic molecular simulations on elementary radical reactions in the coke formation , V. Van Speybroeck, M. Waroquier , 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics , Madrid, Spain , Mon, 10/09/2001 to Fri, 14/09/2001
Self-consistent solution of Dyson's equation up to second order for atomic systems , K. Peirs , Summer School on Density Functional Theory , Caramulo, Portugal , Tue, 28/08/2001 to Sat, 01/09/2001
Ab initio and experimental study on thermally degradable polycarbonates: the effect of substituents on the reaction rates , V. Van Speybroeck , POLYMER '01 The New Polymers: Design, Development and Applications , Bath, UK , Mon, 09/04/2001 to Wed, 11/04/2001
Ab initio study of some elementary radical reactions in the coke formation: Influence of internal rotations on the reaction rates , V. Van Speybroeck , Spectroscopie en Theorie , Lunteren, The Netherlands , Mon, 29/01/2001 to Tue, 30/01/2001
Ab initio study of some elementary radical reactions in the coke formation: Influence of internal rotations on the reaction rates , V. Van Speybroeck, M. Waroquier , DFT2001 , Vienna, Italy , Sun, 14/01/2001 to Wed, 17/01/2001

2020

Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains , T. Braeckevelt, J.A. Steele, K. Lejaeghere, S.M.J. Rogge, M. Roeffaers, J. Hofkens, V. Van Speybroeck , MolSim-2020: Understanding Molecular Simulation , Amsterdam, The Netherlands , Mon, 06/01/2020 to Fri, 17/01/2020
Construction of a Ready-To-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks , J. De Vos, S. Borgmans, S.M.J. Rogge, R. Demuynck, P. Van der Voort, V. Van Speybroeck , MolSim 2020 , Amsterdam, The Netherlands , Mon, 06/01/2020 to Fri, 17/01/2020
Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins , M. Bocus, J. Hajek, Y. Liao, B. F. Sels, V. Van Speybroeck , MolSim 2020 , Amsterdam, The Nederlands , Mon, 06/01/2020 to Fri, 17/01/2020

2019

Structural organisation of water in zirconium-based metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , EUROMOF 2019 , Paris, France , Mon, 28/10/2019
Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft-Porous Crystals , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , EUROMOF 2019 , Paris, France , Mon, 28/10/2019
Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains , T. Braeckevelt, J.A. Steele, K. Lejaeghere, S.M.J. Rogge, M. Roeffaers, J. Hofkens, V. Van Speybroeck , 5th International Conference on Perovskite Solar Cells and Optoelectronics (PSCO19) , Lausanne, Switzerland , Mon, 30/09/2019 to Wed, 02/10/2019
Ab initio modeling of the zeolite-catalyzed conversion of alkylphenols into phenol and olefins , M. Bocus, J. Hajek, Y. Liao, B. F. Sels, V. Van Speybroeck , EuropaCat 2019 , Aachen, Germany , Sun, 18/08/2019 to Fri, 23/08/2019
Stabilizing the perovskite phase of cesium lead iodide thin films via interfacial strains , T. Braeckevelt, J.A. Steele, K. Lejaeghere, S.M.J. Rogge, M. Roeffaers, J. Hofkens, V. Van Speybroeck , ICAMM conference , Rennes, France , Mon, 01/07/2019 to Wed, 03/07/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , K. Dedecker, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , ML4MS , Helsinki, Finland , Mon, 06/05/2019 to Fri, 10/05/2019
Structural organisation of water in zirconium-based metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Thu, 11/04/2019
Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations , S. Borgmans, S.M.J. Rogge, L. Vanduyfhuys, J. Wieme, R. Demuynck, C. Stevens, P. Van der Voort, V. Van Speybroeck , MOFSIM 2019 , Ghent, Belgium , Thu, 11/04/2019
Designing temperature-responsive flexible metal-organic frameworks by tuning the balance between dispersion and entropy , K. Lejaeghere, J. Wieme, G. Kresse, V. Van Speybroeck , MOFSIM 2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Insight in heterogeneous photocatalysis by anchoring a photoactive Ru-complex on a Covalent Triazine Framework , A. De Vos, K. Lejaeghere, F. Muniz-Miranda, P. Van der Voort, V. Van Speybroeck , MOFSIM 2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Comparing Different Machine Learning Force Fields: A Case Study of Aluminium , M. Cools-Ceuppens, J. Dambre, T. Verstraelen , MOFSIM 2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , K. Dedecker, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , MOFSIM , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy , A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Unraveling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Construction of a Ready-to-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks , J. De Vos, S. Borgmans, S.M.J. Rogge, R. Demuynck, P. Van der Voort, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
First-principles mechanistic study of alkylphenols dealkylation catalyzed by acidic zeolites , M. Bocus, J. Hajek, Y. Liao, B. F. Sels, V. Van Speybroeck , NCCC XX , Noordwijkerhout,The Netherlands , Mon, 04/03/2019 to Wed, 06/03/2019
Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations , S. Borgmans, S.M.J. Rogge, L. Vanduyfhuys, J. Wieme, R. Demuynck, C. Stevens, P. Van der Voort, V. Van Speybroeck , MOLSIM2019 , Amsterdam, The Netherlands , Thu, 10/01/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , K. Dedecker, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , MOLSIM2019 , Amsterdam, Netherlands , Mon, 07/01/2019 to Fri, 18/01/2019

2018

Comparing different machine learning force fields: a case study of aluminium , M. Cools-Ceuppens, J. Dambre, T. Verstraelen , The 34th Winter School in Theoretical Chemistry: Machine Learning , Helsinki, Finland , Mon, 10/12/2018 to Thu, 13/12/2018
Machine learning and materials science: ab initio screening to microstructure analysis , M. Larmuseau, M. Cools-Ceuppens, M. Sluydts, T. Verstraelen, S. Cottenier , 34th winter school in theoretical chemistry: Machine Learning in Theoretical Chemistry , Helsinki, Finland , Mon, 10/12/2018 to Thu, 13/12/2018
Insight in heterogeneous photo catalysis by anchoring a photo active Ru-complex on a Covalent Triazine Framework , A. De Vos, F. Muniz-Miranda, P. Van der Voort, V. Van Speybroeck, K. Lejaeghere , Computational spectroscopy: bridging theory and experiment , Como, Italy , Sun, 09/09/2018 to Fri, 14/09/2018
Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy , A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck , Computational spectroscopy: bridging theory and experiment , Como, Italy , Sun, 09/09/2018 to Fri, 14/09/2018
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , Ab initio Modeling in Solid State Chemistry , Torino, Italy , Wed, 05/09/2018
Understanding the breathing behavior of the flexible metal-organic framework MIL-53(Al) using computational vibrational spectroscopy , A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck , Ab initio modeling in solid state chemistry , Torino, Italy , Sun, 02/09/2018 to Fri, 07/09/2018
Towards an understanding of the role of π-cation interactions in accelerating living cationic ring-opening polymerization of unsaturated alkyl-2-oxazolines , E. Van den Broeck, B. Verbraeken, P. Cnudde, K. Dedecker, R. Demuynck, T. Verstraelen, L. Vanduyfhuys, S. Catak, R. Hoogenboom, V. Van Speybroeck , Cecam Workshop - Frontiers and challenges of computing metals for biochemical, medical and technological applications , Paris, France , Wed, 11/07/2018 to Fri, 13/07/2018
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , Path Integral Quantum Mechanics: From the Basics to the Latest Developments , Lausanne, Switzerland , Wed, 27/06/2018
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , Solvay New Horizons Lectures in Chemistry , Zwijnaarde, Belgium , Fri, 01/06/2018
Unraveling the preferred reaction pathways in H-ZSM-5 catalyzed alkene cracking , P. Cnudde, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , XIXth Netherlands' Catalysis and Chemistry Conference (NCCC XIX) , Noordwijkerhout, The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66 , C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck , NCCC XIX , Noordwijkerhout,The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018
Tree tensor networks in ab initio quantum chemistry , K. Gunst, F. Verstraete, S. Wouters, Ö. Legeza, D. Van Neck , Numerical Methods in Strongly Correlated Quantum Systems , Marburg, Germany , Mon, 19/02/2018 to Fri, 23/02/2018
The Delta-Project - Toward a Precision Benchmark Set for Solid State DFT , T. Ruh, K. Lejaeghere, S. Cottenier, P. Blaha , QCB13 , Brussels, Belgium , Tue, 30/01/2018
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach , A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, S.M.J. Rogge, J. Wieme, P. Van der Voort, H. Vrielinck, V. Van Speybroeck , MolSim 2018 , Amsterdam, The Netherlands , Thu, 11/01/2018
On the importance of NQEs in modelling the structural properties and thermal expansion of MOF-5 , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , MolSim 2018 , Amsterdam, The Netherlands , Thu, 11/01/2018

2017

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach , A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
Assessing the flexibility and loss of crystallinity in metal-organic frameworks from a thermodynamic point of view , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
Modeling dispersion interactions in flexible metal-organic frameworks: critical influence on phase stability , J. Wieme, K. Lejaeghere, V. Van Speybroeck , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
On the importance of nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
Remarkable flexible behavior of UiO-66 linkers during the dehydration process and the influence of the created active sites on the reaction mechanisms , J. Hajek, K. De Wispelaere, R. Demuynck, B. Bueken, M. Waroquier, D. De Vos, V. Van Speybroeck , Euromof 2017 , Delft, The Netherlands , Sun, 29/10/2017 to Wed, 01/11/2017
Investigating the outstanding dynamic behavior of protons on UiO-66 defective sites , C. Caratelli, A. Tiwari, M. Waroquier, B. Ensing, E.J. Meijer, V. Van Speybroeck , EuroMOF 2017 , Delft, The Netherlands , Sun, 29/10/2017 to Wed, 01/11/2017
Correlation functions and inner products in integrable Richardson-Gaudin models , P. Claeys, D. Van Neck, S. De Baerdemacker , Correlation functions of quantum integrable systems and beyond , Lyon, France , Mon, 23/10/2017 to Thu, 26/10/2017
A Multionjective search for alternative tungsten alloys in nuclear fusion , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Modeling dispersion interactions in flexible metal-organic frameworks: critical influence on phase stability , J. Wieme, K. Lejaeghere, V. Van Speybroeck , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Effect of anharmonicity on adsorption and reaction thermodynamics on solid surfaces , K. De Wispelaere, K. T. Lundgaard, J. K. Nørskov, T. Bligaard , SUNCAT Summer Institute 2017: Fundamentals and Applications of Heterogeneous Catalysis , Stanford University, CA, USA , Mon, 14/08/2017 to Fri, 18/08/2017
Making 2-electron response reduced density matrices N-representable , C. Lanssens, P.W. Ayers, D. Van Neck, S. De Baerdemacker, K. Gunst, P. Bultinck , International Summer School in Electronic Structure Theory: Electron Correlation in Physics and Chemistry , Aussois, France , Sun, 18/06/2017 to Sat, 01/07/2017
Towards an anharmonic description of entropy , K. De Wispelaere, K. T. Lundgaard, J. K. Nørskov, T. Bligaard , SUNCAT Scientific Advisory Board Meeting , Stanford, USA , Thu, 18/05/2017 to Fri, 19/05/2017
High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications , M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , International Workshop on Machine Learning for Materials Science , Espoo, Finland , Wed, 08/03/2017 to Thu, 09/03/2017
Defect engineering of UiO-66 using 4-sulfobenzoic acid , X. Feng, K. Hendrickx, G. Wang, K. Leus, V. Van Speybroeck, P. Van der Voort , Netherlands Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017
Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study , S. Bailleul, K. De Wispelaere, J. Hajek, R. Demuynck, V. Van Speybroeck , XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017
On the nature and stability of butene cracking intermediates in H-ZSM-5 , P. Cnudde, K. De Wispelaere, M. Waroquier, J. Van der Mynsbrugge, V. Van Speybroeck , FEARS2017 , Ghent, Belgium , Wed, 15/02/2017
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck , MARVEL School on Variationally Enhanced Sampling 2017 , Lugano, Switzerland , Tue, 14/02/2017 to Fri, 17/02/2017
Ab initio study on the impact of a mixed water-methanol feed on olefin formation during the MTO process , S. Bailleul, K. De Wispelaere, V. Van Speybroeck , MARVEL School on Variationally Enhanced Sampling 2017. , Lugano, Switzerland , Tue, 14/02/2017 to Fri, 17/02/2017
The importance of unit cell fluctuations for free energy profiles of flexible crystals , S. Caroes, S.M.J. Rogge, R. Demuynck, L. Vanduyfhuys, V. Van Speybroeck, A. Ghysels , MolSim 2017 , Amsterdam The Netherlands , Mon, 09/01/2017 to Fri, 20/01/2017

2016

Study of strongly correlated spin systems using cluster density matrix embedding theory , K. Gunst , International School on Tensor Product State Simulations of Strongly Correlated Systems , Dresden, Germany , Tue, 01/11/2016 to Sat, 05/11/2016
Ab initio study on the impact of a mixed water methanol feed on olefin formation during the MTO process , S. Bailleul, Y. Pauwels, K. De Wispelaere, V. Van Speybroeck , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Diffusion of O2 in cell membranes , O. De Vos, T. Van Hecke, A. Ghysels , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
The cationic ring opening of 2-oxazolines: a theoretical rationalisation , D. Hertsen, H. Goossens, R. Hoogenboom, S. Catak, V. Van Speybroeck , Chemical Research in Flanders , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Generation of active sites in UiO-66 with their application in catalysis , J. Hajek, K. De Wispelaere, M. Waroquier, V. Van Speybroeck , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Understanding Light-Absorption in MOFs: Combined Experimental and Theoretical Study of UiO-66 Type Frameworks , K. Hendrickx, A. De Vos, K. Hemelsoet, P. Van der Voort, V. Van Speybroeck , Chemical Research in Flanders (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Error estimates for density-functional theory predictions of surface energy and work function , S. De Waele, K. Lejaeghere, M. Sluydts, S. Cottenier , ADIS 2016 , Tegernsee, Germany , Mon, 03/10/2016 to Fri, 07/10/2016
Making 2-electron response reduced density matrices N-representable , C. Lanssens, P.W. Ayers, P. Bultinck, D. Van Neck , Summer School Modern Wavefunction Methods in Electronic Structure Theory , Gelsenkirchen, Germany , Mon, 03/10/2016 to Sat, 08/10/2016
A density-functional theory investigation of Fe4N and Fe16N2 precipitates in an Fe-N solid solution , S. De Waele, K. Lejaeghere, L. Duprez, R. Hubert, E. Leunis, S. Cottenier , ADIS 2016 , Tegernsee, Germany , Mon, 03/10/2016 to Fri, 07/10/2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, CA, USA , Mon, 12/09/2016
Ab initio study on the impact of a mixed water-methanol feed on olefin formation during the MTO process , S. Bailleul, K. De Wispelaere, V. Van Speybroeck , IAP Day 2016 - final meeting , Liège, Belgium , Mon, 12/09/2016
Molecular simulations elucidate the nature and stability of alkene cracking intermediates on H-ZSM-5 , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , IAP Annual Meeting , Luik, Belgium , Mon, 12/09/2016
Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental study , K. Hendrickx, A. De Vos, K. Lejaeghere, P. Van der Voort, V. Van Speybroeck , Annual IAP meeting , Liège, Belgium , Mon, 12/09/2016
Catalytic sites on UiO-66 for Fischer esterification , C. Caratelli, J. Hajek, G. Cirujano, A. Corma, M. Waroquier, F.X. Llabres i Xamena, V. Van Speybroeck , IAP meeting , Liege , Mon, 12/09/2016
Quality control: Has your DFT code been Δ-approved? , K. Lejaeghere, V. Van Speybroeck, W. Poelmans, S. Cottenier , IAP Annual Meeting , Liège, Belgium , Mon, 12/09/2016
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations , J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, CA, USA , Mon, 12/09/2016
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck , MOF2016 , Long Beach, CA, USA , Sun, 11/09/2016 to Thu, 15/09/2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck , Theory and Applications of Computational Chemistry 2016 , Seattle, WA, USA , Wed, 31/08/2016
Advanced Molecular Simulations of Reaction Mechanisms and Complex Reaction Environments in the Methanol to Olefins Process , K. De Wispelaere , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA , Sun, 21/08/2016 to Thu, 25/08/2016
Stereoselectivity in furfuryl cation (4+3) cycloadditions , B. Denoo, D. Hertsen, V. Van Speybroeck, S. Catak, J.M. Winne , ECHC 2016 XXVII European Colloquium on Heterocyclic Chemistry , Amsterdam, Netherlands , Sun, 03/07/2016 to Wed, 06/07/2016
Ab initio computed AIM densities as the basis for complete non-covalent force fields , S. Vandenbrande, M. Waroquier, L. Vanduyfhuys, V. Van Speybroeck, T. Verstraelen , Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids , Nancy, France , Mon, 20/06/2016 to Thu, 23/06/2016
Read-Green resonances in an integrable superconductor coupled to a bath , P. Claeys, S. De Baerdemacker, D. Van Neck , ISQS-24 , Prague, Czech Republic , Tue, 14/06/2016 to Sat, 18/06/2016
Investigating the heat capacity of metal-organic frameworks via path integral molecular dynamics simulations , J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, S. Vandenbrande, V. Van Speybroeck , CECAM/Psi-k school on Path Integral Quantum Mechanics: Theory, Simulation and Application , Lausanne, Switzerland , Mon, 13/06/2016 to Fri, 17/06/2016
Read‐Green resonances in a topological superconductor coupled to a bath , P. Claeys, S. De Baerdemacker, D. Van Neck , General Scientific Meeting 2016 of the Belgian Physical Society , Ghent, Belgium , Wed, 18/05/2016
The High-Throughput approach to Computational Materials Design , M. Sluydts, T. Crepain, K. Dumon, V. Van Speybroeck, S. Cottenier , General Scientific Meeting 2016 of the Belgian Physical Society , Ghent, Belgium , Wed, 18/05/2016
Tuning vacancy trapping by impurities in Si and Ge through high-throughput selection , M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , EMRS Spring Meeting 2016 , Lille, France , Mon, 02/05/2016 to Fri, 06/05/2016
Generation of S-containing bidentate ligands on a Periodic Mesoporous Organosilica (PMO) support: heterogenization of Ru(III) as a selective oxidation catalyst in water , S. Clerick, E. De Canck, K. Hendrickx, V. Van Speybroeck, P. Van der Voort , Doctoral Symposium, Faculty of Sciences , Ghent , Thu, 17/03/2016
Catalytic role of UiO-66 and UiO-66-NH2 in Fischer esterification: a mechanistic study , C. Caratelli, J. Hajek, G. Cirujano, A. Corma, M. Waroquier, F.X. Llabres i Xamena, V. Van Speybroeck , NCCC XVII , Noordwijkerhout, The Netherlands , Mon, 07/03/2016 to Wed, 09/03/2016
Impact of a mixed water methanol feed on olefin formation during the MTO process , Y. Pauwels, K. De Wispelaere, S. Bailleul, V. Van Speybroeck , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherland , Mon, 07/03/2016 to Wed, 09/03/2016
Extracting complete non-covalent force fields from ab initio computed electron densities , S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Quantum Chemistry in Belgium 12 , Leuven, Belgium , Tue, 16/02/2016
Minimal Basis Iterative Stockholder (MBIS) Atoms-in-Molecules for Force-Field Development , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Quantum Chemistry in Belgium 12 , Leuven, Belgium , Tue, 16/02/2016
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet , MolSim 2016: Understanding Molecular Simulations , Amsterdam, Netherland , Wed, 06/01/2016 to Fri, 15/01/2016
Advanced molecular simulations to accurately characterize metal-organic frameworks , J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck , MolSim , Amsterdam, Netherlands , Mon, 04/01/2016 to Fri, 15/01/2016
Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , MolSim 2016: Understanding Molecular Simulation , Amsterdam, The Netherlands , Mon, 04/01/2016 to Fri, 15/01/2016

2015

pKa calculations based on advanced MD simulations , T. De Meyer, B. Ensing, K. Hemelsoet, K. De Clerck, V. Van Speybroeck, E.J. Meijer , CHAINS 2015 , Veldhoven, Amsterdam , Tue, 01/12/2015 to Wed, 02/12/2015
Predicting sound in planetary inner cores using quantum physics , J. Jaeken, A. Rivoldini, T. Van Hoolst, V. Van Speybroeck, M. Waroquier, S. Cottenier , VSC user day , Antwerp, Belgium , Mon, 30/11/2015
pKa calculations based on advanced MD simulations , T. De Meyer, B. Ensing, K. Hemelsoet, K. De Clerck, V. Van Speybroeck, E.J. Meijer , Holland Research School of Molecular Chemistry Symposium 2015 , Vrije Universiteit, Amsterdam, The Netherlands , Thu, 05/11/2015
Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexaned icarb oxylate linkers , B. Bueken, F. Vermoortele, H. Reinsch, M. Cliffe, M. Wharmby, C. Tsou, D.E.P. Vanpoucke, R. Ameloot, V. Van Speybroeck, F. Taulelle, A. Goodwin, J. Mayer, D. De Vos , EUROMOF2015 , Potsdam am Templiner See (Berlin), Germany , Sun, 11/10/2015 to Wed, 14/10/2015
Active site genesis within UiO-66 type Metal-Organic Frameworks: a theoretical rationalization , M. Vandichel, J. Hajek, M. Waroquier, V. Van Speybroeck, D. De Vos , EUROMOF2015 , Potsdam am Templiner See (Berlin), Germany , Sun, 11/10/2015 to Wed, 14/10/2015
Mechanistic studies of reactions on UiO-66 type Metal-Organic Frameworks , J. Hajek, M. Vandichel, M. Waroquier, V. Van Speybroeck, B. Van de Voorde, B. Bueken, D. De Vos , EUROMOF2015 , Potsdam am Templiner See (Berlin), Germany , Sun, 11/10/2015 to Wed, 14/10/2015
Extracting complete non-covalent force fields from ab initio computed electron densities , S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Euromat2015 , Warschau, Poland , Mon, 21/09/2015 to Wed, 23/09/2015
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , A. De Vos, D.E.P. Vanpoucke, K. Lejaeghere, J.J. Joos, P.F. Smet, K. Hemelsoet , IAP Annual meeting , Hasselt , Fri, 11/09/2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Ab initio study on the nature of intermediates in zeolite catalyzed butene cracking , P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Understanding Experiments: the Power of First Principle Simulations of Metal-Organic Frameworks , D.E.P. Vanpoucke, K. Hendrickx, B. Beuken, D. De Vos, K. Hemelsoet, P. Van der Voort, V. Van Speybroeck , IAP Annual meeting , Hasselt, Belgium , Fri, 11/09/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks , J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
'Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental study , K. Hendrickx, D.E.P. Vanpoucke, K. Leus, K. Lejaeghere, A. Van Yperen-De Deyne, V. Van Speybroeck, P. Van der Voort, K. Hemelsoet , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Minimal Basis Iterative Stockholder: a Concise and Reliable Representation of the Electron Density , T. Verstraelen, L. Vanduyfhuys, S. Vandenbrande, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Hasselt, Belgium , Fri, 11/09/2015
'Quality control: Has your DFT code been Δ-approved? , K. Lejaeghere, V. Van Speybroeck, W. Poelmans, S. Cottenier , Psi-k 2015 , Donostia-San Sebastián, Spain , Mon, 07/09/2015 to Thu, 10/09/2015
Non‐orthogonal geminal wavefunctions from Richardson‐Gaudin integrability , P. Claeys , European Summerschool in Quantum Chemistry , Palermo, Sicily, Italy , Sun, 06/09/2015 to Sat, 19/09/2015
Toward a more accurate computational description of adsorption in Brønsted acid zeolites , J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, V. Van Speybroeck , Gordon Research Conference Nanoporous Materials & Their Applications , Holderness, NH, USA , Sun, 09/08/2015 to Fri, 14/08/2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via molecular dynamics , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, E. Pauwels, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , Next generation quantum based molecular dy-namics: challenges and perspectives , Bremen, Germany , Mon, 13/07/2015 to Fri, 17/07/2015
A comparison of barostats for the mechanical characterisation of MOFs , S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, G. Maurin, V. Van Speybroeck , Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials , Berlin, Germany , Mon, 13/07/2015 to Thu, 23/07/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks , J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck , Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials , Berlin, Germany , Mon, 13/07/2015 to Thu, 23/07/2015
Benchmarking free energy methods for breathing in Metal-Organic Frameworks , R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck , Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials , Berlin, Germany , Mon, 13/07/2015 to Thu, 23/07/2015
Static and dynamic study of alkene cracking intermediates in H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 9th International Conference on Chemical Kinetics (ICCK 2015) , Ghent, Belgium , Sun, 28/06/2015 to Thu, 02/07/2015
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , 17th International Krutyn Summer School , Polen, Kruyn , Sun, 14/06/2015 to Sat, 20/06/2015
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet , XVIITH INTERNATIONAL KRUTYN SUMMER SCHOOL 2015 , Krutyń, Poland , Sun, 14/06/2015 to Sat, 20/06/2015
Modeling breathing of Mil-53: from force fields to thermodynamic insights , L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, R. Schmid, G. Maurin, M. Waroquier, V. Van Speybroeck , Flexibility and disorder in Metal-Organic Frameworks , Paris, France , Wed, 03/06/2015 to Fri, 05/06/2015
Carbon Capture Turned Upside Down with HALD: High-temperature Adsorption & Low-temperature Desorption , L. Joos, K. Lejaeghere, J. Huck, V. Van Speybroeck, B. Smit , Gordon Research Conference , Easton, MA, USA , Sun, 31/05/2015 to Fri, 05/06/2015
Low dimensional physics in Metal-Organic Frameworks: a DFT study of breathing MIL-47 , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, V. Van Speybroeck , Belgian Physical Society Meeting 2015 , Liège, Belgium , Wed, 13/05/2015
Selective Catalytic Reduction of NOx: nature and location of Cu in CuSSZ-13 using Molecular Dynamics , B. Vernimmen, J. Van der Mynsbrugge, A. Van Yperen-De Deyne, K. Hemelsoet , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Dynamic ab initio study on the influence of acid strength on MTO conversion in H-SAPO-5 and H-SSZ-24 , M. Matton, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Ab initio study on the influence of water on methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
An integrability-based class of non-orthogonal geminal wavefunctions for the description of strongly-correlated systems , P. Claeys , FOR1807 , Würzburg, Germany , Mon, 23/02/2015 to Thu, 26/02/2015
Combining Projector Quantum Monte Carlo with Tensor Network methods , B. Verstichel , FOR1807 , Würzburg, Germany , Mon, 23/02/2015 to Thu, 26/02/2015
An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery , Berlin, Germany , Sun, 01/02/2015 to Thu, 05/02/2015
the Delta-benchmark: precision assessment of DFT solid state codes , K. Lejaeghere, V. Van Speybroeck, S. Cottenier , CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery , Berlin, Germany , Sun, 01/02/2015 to Thu, 05/02/2015
Hard of soft? Validation of HSAB theory for inorganic ligand adsorption on colloidal nanocrystals , M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier , Euro-TMCS I , Granada, Spain , Wed, 28/01/2015 to Fri, 30/01/2015
Selective diffusion of small hydrocarbons in acidic zeolites with 8-rings , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , 2nd Euro-Asia Zeolite Conference , Nice, France , Sun, 25/01/2015 to Wed, 28/01/2015
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks , S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck , MolSim 2015: Understanding Molecular Simulations , Amsterdam, The Netherlands , Mon, 05/01/2015 to Fri, 16/01/2015

2014

From Accurate Models to Zero Emissions , L. Joos, B. Smit, V. Van Speybroeck , 15th FEA Research Symposium , Gent, Belgium , Fri, 05/12/2014
Ab initio high-throughput study of extrinsic point defects in Si and Ge , M. Sluydts, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , FEA Research Symposium 2014 , Ghent, Belgium , Fri, 05/12/2014
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks , S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck , International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nose Dynamics 30 Years (NOSE30) , Tokyo, Japan , Mon, 10/11/2014 to Tue, 11/11/2014
Complete non-bonding force field derived from monomer electron densities , S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Workshop on Force Fields: From Atoms to Materials , Jülich, Germany , Mon, 03/11/2014 to Wed, 05/11/2014
QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input , L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck , Workshop on Force Fields: From Atoms to Materials , Jülich, Germany , Mon, 03/11/2014 to Wed, 05/11/2014
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks , S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck , Workshop on Force Fields: From Atoms to Materials , Jülich, Germany , Mon, 03/11/2014 to Wed, 05/11/2014
Ab initio prediction of acoustic anisotropy of Fe, Ni and FeNi in the Earth’s inner core , J. Jaeken, M. Decock, A. Rivoldini, T. Van Hoolst, V. Van Speybroeck, M. Waroquier, S. Cottenier , Ab Initio Description of Iron and Steel 2014 , Ringberg, Germany , Sun, 26/10/2014 to Fri, 31/10/2014
Theoretical Rationalization of the Propagation Rate Order of 2-Methyl-2-oxazoline and a Methyl Ester Functionalized 2-Oxazoline in Cationic Ring-opening Polymerizations , D. Hertsen, S. Catak, H. Goossens, P.J.M. Bouten, B. Monnery, V. Van Speybroeck, R. Hoogenboom , XIth Chemical Physics Congress (CPC-XI) , Istanbul, Turkey , Fri, 17/10/2014 to Sat, 18/10/2014
Combined theoretical and experimental study on the influence of catalyst acid strength on the zeolite-catalyzed methanol conversion process , K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck , DZA14 meeting (Dutch Zeolite Association) , Gent, Belgium , Tue, 07/10/2014
Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil , S. Vandenbrande, P. Verlooy, S. Smet, L. Joos, L. Vanduyfhuys, T. Verstraelen, J.A. Martens, V. Van Speybroeck , Meeting of the Dutch Zeolite Association: on Hybrids and zeolites , Ghent, Belgium , Tue, 07/10/2014
Molecular simulations elucidate the formation and reactivity of framework-bound methoxide species in H-ZSM-5 , J. Van der Mynsbrugge, S.L. Moors, K. De Wispelaere, V. Van Speybroeck , Meeting of the Dutch Zeolite Association: On Hybrids and Zeolites (DZA2014) , Ghent, Belgium , Tue, 07/10/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , DZA14 meeting (Dutch Zeolite Association) , Ghent, Belgium , Tue, 07/10/2014
Enhanced base catalytic activity of M2(BTC)(NO3)(DMF) via controlled structure modification , D. Jonckheere, P. Valvekens, T. De Baerdemaeker, A. Kubarev, M. Vandichel, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, M. Roeffaers, D. De Vos , DZA2014 , Ghent, Belgium , Tue, 07/10/2014
Mobility of the active centre in Cu-SSZ-13 as catalyst material in the Selective Catalytic Reduction of NOx by ammonia , A. Van Yperen-De Deyne, I. Lezcano-Gonzalez, B.M. Weckhuysen, A.M. Beale, M. Waroquier, V. Van Speybroeck, K. Hemelsoet , Dutch Zeolite Association 2014, Ghent, Belgium , Ghent, Belgium , Tue, 07/10/2014
Theoretical study of aldol condensations on UiO-66 and UiO-66-NH2 , J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck , DZA2014 , Ghent, Belgium , Tue, 07/10/2014
Quasi-1D physics in breathing metal-organic frameworks , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, V. Van Speybroeck, K. Lejaeghere , DZA 2014 meeting , Ghent, Belgium , Tue, 07/10/2014
An efficient protocol to derive reliable additive nonbonding force fields , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
Position-dependent diffusion profiles in inhomogeneous media , A. Ghysels , 6 th FEZA Conference 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
Substituent effects on absorption spectra of pH-indicators: An experimental and computational study of sulfonphthaleine dyes , T. De Meyer, K. Hemelsoet, V. Van Speybroeck, K. De Clerck , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
How to ensure the accuracy of polarizable force fields? , T. Verstraelen , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
Computational Study of the Reversible Opening and Closing of the COK-14 zeolite , L. Joos, E. Verheyen, E. Breynaerts, C. Kirschhock, J.A. Martens, C. Martineau, F. Taulelle, C.J. Dawson, M.M.J. Treacy, C. Weidenthaler, W. Schmidt, M. Waroquier, V. Van Speybroeck , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
Selective diffusion of small hydrocarbons through acidic zeolites with 8- membered rings , A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, G. Sastre, V. Van Speybroeck , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014
QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal Organic Frameworks from ab Initio Input , L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck , MOF2014 , Kobe, Japan , Sun, 28/09/2014 to Wed, 01/10/2014
The 245 keV level of 111Cd: nuclear quadrupole moment and its error bar , L. Errico, K. Lejaeghere, J. Runco, M. Renteria, S. Cottenier , 17th International Conference on Hyperfine Interactions and 21th International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2014) , Canberra, Australia , Sun, 21/09/2014 to Fri, 26/09/2014
Ab initio high-throughput study of extrinsic point defects in Si and Ge , M. Sluydts, J. Vanhellemont, V. Van Speybroeck, S. Cottenier , 17th International Conference on Hyperfine Interactions and 21th International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2014) , Canberra, Australia , Sun, 21/09/2014 to Fri, 26/09/2014
Theoretical Rationalization of the Cationic Ring-opening Polymerization of a Methyl Ester Functionalized 2-Oxazoline Monomer , D. Hertsen, H. Goossens, S. Catak, P.J.M. Bouten, M. Vergaelen, B. Monnery, J.C.M. van Hest, R. Hoogenboom, V. Van Speybroeck , Annual IAP Meeting (P7/05) , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
Active site engineering of UiO-66 type metal-organic frameworks by intentional creation of defects: A theoretical rationalization , M. Vandichel, J. Hajek, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , IAP P7/05 , Louvain La Neuve, Belgium , Fri, 19/09/2014
Computational Study of the Reversible Opening-Closing of the COK-14 zeolite. , L. Joos, E. Verheyen, C. Kirschhock, J.A. Martens, M. Waroquier, V. Van Speybroeck , IAP meeting , Louvain-La-Neuve , Fri, 19/09/2014
An efficient protocol to derive reliable additive nonbonding force fields , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck , Annual IAP Meeting (P7/05) , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
Interaction of pH-indicators with polymers: influence of substituents , T. De Meyer, K. Hemelsoet, R. Hoogenboom, K. De Clerck, V. Van Speybroeck , IAP P7/05 Annual Meeting , Louvain-la-Neuve, Belgium , Fri, 19/09/2014
The influence of immobilization on the selectivity of Jacobsen-salen complexes , T. Bogaerts, P. Van der Voort, V. Van Speybroeck , IAP meeting 2014 , Louvain la Neuve Belgium , Fri, 19/09/2014
New quasi-1D materials: DFT-study of breathing metal-organic frameworks , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, A. Ghysels, M. Waroquier, V. Van Speybroeck , IAP P7/05 Annual meeting 2014 , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil , S. Vandenbrande, P. Verlooy, S. Smet, L. Joos, L. Vanduyfhuys, T. Verstraelen, J.A. Martens, V. Van Speybroeck , Annual IAP Meeting (P7/05) , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
Theoretical study of aldol condensations on UiO-66 and UiO-66-NH2 , J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck , IAP P7/05 , Louvain La Neuve, Belgium , Fri, 19/09/2014
Characterisation of aromatic and aliphatic MTO intermediates using theoretical excitation and emission spectra , K. Hemelsoet, Q. Qian, K. De Wispelaere, T. De Meyer, J. Ruiz-Martinez, M. Waroquier, B.M. Weckhuysen, V. Van Speybroeck , 6 th FEZA Conference 2014 , Leipzig, Germany , Mon, 08/09/2014 to Thu, 11/09/2014
Immobilization of a chiral salen catalyst, a grafting versus an encapsulation approach , T. Bogaerts, V. Van Speybroeck, P. Van der Voort , FEZA2014 , Leipzig, Germany , Mon, 08/09/2014 to Thu, 11/09/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck , 6th FEZA Conference 2014 , Leipzig, Germany , Mon, 08/09/2014 to Thu, 11/09/2014
High-pressure equations of state for iron and the interior structure of super-Earths , T. Van Hoolst, A. Rivoldini, K. Hakim, J. Jaeken, S. Cottenier , European Planetary Science Congress , Cascais, Portugal , Sun, 07/09/2014 to Fri, 12/09/2014
Exploring the phase diagram of the p_x + ip_y pairing Hamiltonian by linking the eigenstates to associated bosonic states. , M. Van Raemdonck, S. De Baerdemacker, D. Van Neck , 30th International Colloquium on Group Theoretical Methods in Physics , Ghent, Belgium , Mon, 14/07/2014 to Fri, 18/07/2014
PPV Polymerization via the Gilch Route: Effect of Diradical Character of Monomers and Dimers , J. Durdevic, S. Catak, S. Wouters, B. Champagne, T. Junkers, D. Vanderzande, M. Waroquier, V. Van Speybroeck , Promoting Female excellence in Theoretical and Computational Chemistry II , Oslo, Norway , Fri, 13/06/2014 to Mon, 16/06/2014
Synergy of interaction between point defects, carbon and typical alloying elements of Fe-based steels , A. Bakaev, D. Terentyev, D. Van Neck , COSIRES 2014: Computer Simulation of Radiation Effects in Solids , Alicante, Spain , Sun, 08/06/2014 to Fri, 13/06/2014
DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen) , S. Wouters, T. Bogaerts, P. Van der Voort, V. Van Speybroeck, D. Van Neck , Low-scaling and Unconventional Electronic Structure Techniques Conference , Telluride, CO, USA , Sun, 01/06/2014 to Thu, 05/06/2014
Projector quantum Monte Carlo with matrix product states , B. Verstichel, S. Wouters, D. Van Neck, G. K.-L. Chan , Low-scaling and Unconventional Electronic Structure Techniques Conference , Telluride, CO, USA , Sun, 01/06/2014 to Thu, 05/06/2014
Interaction of moving dislocations with perfect dislocation loops in austenitic alloys FeNiCr , A. Bakaev, D. Terentyev, P. Grigorev, E. Zhurkin , XLIV Tulinov conference. Physics of interaction of charged particles with crystals , Moscow, Russia , Tue, 27/05/2014 to Thu, 29/05/2014
Extended Hirshfeld: Atomic charges that combine accurate electrostatics with transferability , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , 247th ACS National Meeting & Exposition , Dallas, USA , Sun, 16/03/2014 to Thu, 20/03/2014
Active site engineering of Metal-Organic-Frameworks guided by molecular modeling , M. Vandichel, S.L. Moors, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , Long time dynamics from short time simulations , Lugano, Switzerland , Wed, 12/03/2014 to Fri, 14/03/2014
Selective Catalytic Reduction of NOx by ammonia: Adsorption of NO on Cu-SSZ-13 using Ab initio simulations , T. Van Den Heede, K. De Wispelaere, J. Van der Mynsbrugge, I. Lezcano-Gonzalez, A. Baele, B.M. Weckhuysen, V. Van Speybroeck, K. Hemelsoet , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Dynamic ab initio study towards new hydrocarbon pool cycles for the MTO-conversion in H-SAPO-5 , T. Deconinck, K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, M. Westgård Erichsen, S. Svelle, U. Olsbye, K. Hemelsoet, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Modeling aldol condensations in UiO-66 type materials , J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck , XVth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 10/03/2014 to Wed, 12/03/2014
Unraveling the reaction mechanism of methanol conversion: insights from molecular dynamics simulations , K. De Wispelaere, B. Ensing, S.L. Moors, K. Hemelsoet, V. Van Speybroeck, E.J. Meijer , Study Group Meeting: Chemistry in Relation to Physics and Materials Sciences , Veldhoven, The Netherlands , Mon, 10/02/2014 to Tue, 11/02/2014
Synergetic effects of Mn and Si in the interaction with point defects in bcc Fe , A. Bakaev, D. Terentyev, D. Van Neck , International Conference: Towards Reality in Nanoscale Materials VII , Levi, Finland , Mon, 10/02/2014 to Wed, 12/02/2014
Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications , D.E.P. Vanpoucke, S. Cottenier, T. Verstraelen, V. Van Speybroeck, S. Van Damme, P. Bultinck, I. Van Driessche , Quantum Chemistry in Belgium , Namur, Belgium , Thu, 23/01/2014
Modeling aldol condensations in UiO-66 type materials , J. Hajek, M. Vandichel, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck , MolSim2014 , Amsterdam, The Netherlands , Mon, 06/01/2014 to Fri, 17/01/2014

2013

Ligand engineering of colloidal nanocrystals , M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier , 14th UGent FEA PhD Symposium , Ghent Belgium , Fri, 06/12/2013
A high-throughput approach to computational materials design: tungsten alloys for nuclear fusion reactors , K. Lejaeghere, S. Cottenier, V. Van Speybroeck , (presenting author K. Lejaeghere), UGent-FEA PhD Symposium 2013 , Ghent, Belgium , Fri, 06/12/2013
Ab initio modeling of fusion reactor materials: Unravelling the hydrogen retention mechanisms , A. Bakaev, P. Grigorev, V. Dubinko, D. Terentyev, W. Van Renterghem, G. Van Oost , International Conference on Scientific Computing 2013 , Paphos, Cyprus , Tue, 03/12/2013 to Fri, 06/12/2013
Interpreting the phase diagram of the p_x + ip_y pairing Hamiltonian by deforming the pairing algebra. , M. Van Raemdonck, S. De Baerdemacker, D. Van Neck , The "March" meeting , Namur, Belgium , Thu, 21/11/2013 to Sat, 23/11/2013
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV , J. Durdevic, S. Catak, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, M. Waroquier, V. Van Speybroeck , Structure-property relationships of molecular precursors to organic electronics , Lausanne, Switzerland , Tue, 22/10/2013 to Fri, 25/10/2013
Interaction of minor alloying elements with lattice defects in ferritic high-Cr steels: ab initio study , A. Bakaev, D. Terentyev, P. Olsson, X. He , 16th International Conference On Fusion Reactor Materials , Beijing, China , Sun, 20/10/2013 to Sat, 26/10/2013
Modelling the interaction of radiation defects with dislocation in Fe-10Ni-20Cr alloys , A. Bakaev, D. Terentyev, X. He , 16th International Conference On Fusion Reactor Materials , Beijing, China , Sun, 20/10/2013 to Sat, 26/10/2013
ACKS2: Atom-condensed Kohn-Sham DFT approximated to 2nd order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Halochromic properties of sulfonphthaleine dyes , T. De Meyer, K. Hemelsoet, K. De Clerck, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations , K. Hemelsoet, Q. Qian, T. De Meyer, K. De Wispelaere, B.M. Weckhuysen, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Functionalized Metal-Organic Frameworks: MIL-47(V)+X : a computational investigation of its properties , D.E.P. Vanpoucke, S. Biswas, T. Verstraelen, M. Vandichel, S. Couck, K. Leus, Y-Y Liu, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
QuickFF: a generally applicable methodology to quickly derive accurate force fields from ab initio input , L. Vanduyfhuys, T. Verstraelen, S. Vandenbrande, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Towards Better Drug Delivery Systems: Theoretical Calculations on the Cationic Ring-opening Polymerization of Poly(2-oxazoline)s , D. Hertsen, H. Goossens, R. Hoogenboom, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Detail insight in the catalytic activity of UiO-66 type materials , M. Vandichel, J. Hajek, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials , L. Vanduyfhuys, T. Verstraelen, D.E.P. Vanpoucke, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Vibrational fingerprint of spectroscopic properties , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, K. Hemelsoet, E. Pauwels, V. Van Speybroeck, M. Waroquier , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Triazolinediones for Irreversible and Reversible Linking in polymers: Theoretical Rationalization , H. Goossens, S. Billiet, K. De Bruycker, F. Driessen, J.M. Winne, F. Du Prez, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Design of enantioselective catalysts in MOF architectures: a combined computational and experimental approach , T. Bogaerts, A. Van Yperen-De Deyne, Y-Y Liu, V. Van Speybroeck, P. Van der Voort , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications , D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, S. Van Damme, P. Bultinck, I. Van Driessche , 15th International Conference on Density Functional Theory and its Applications , Durham, UK , Mon, 09/09/2013 to Fri, 13/09/2013
Atom-Condensed Kohn Sham DFT approximated to second order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , DFT2013 , Durham, UK , Mon, 09/09/2013 to Wed, 13/11/2013
Fractionally Occupied 1DM Analysis with Constrained Optimization , M. Chan, T. Verstraelen, P.W. Ayers , DFT2013 , Durham, UK , Mon, 09/09/2013 to Fri, 13/09/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck , Molecular Kinetics 2013 , Berlin, Germany , Mon, 02/09/2013 to Thu, 05/09/2013
Benchmark Set for Accuracy Assessment of DFT Codes and Methods , K. Lejaeghere, V. Van Speybroeck, S. Cottenier , (presenting author: S. Cottenier), 20th Wien2k Workshop , State College (PA), USA , Mon, 12/08/2013 to