Michel Waroquier
Emeritus full professor (WE05) +32 (0)9 264 65 59 Tech Lane Ghent Science Park, Campus Ardoyen Technologiepark 46, 9052 Zwijnaarde, Belgium Office n°035  |
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Published
2023
Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates , , Catalysis Science & Technology , 13, 4857-4872 , 2023 , IF: 6.177
2021
Experimental and theoretical evidence for promotional effect of acid sites on the diffusion of alkenes through small-pore zeolites , , Angewandte Chemie int. Ed. , 60(18): 10016-10022 , 2021 , IF: 16.823 , 15/179 [Q1]
2020
Structural and photophysical properties of various polypyridyl ligands: A combined experimental and computational study , , ChemPhysChem , 21 (22), 2489–2505 , 2020 , IF: 3.102 , 11/37 [Q2]
Light Olefin Diffusion during the MTO Process on H-SAPO-34: a Complex Interplay of Molecular Factors , , JACS (Journal of the American Chemical Society) , 142 (13), 6007-6017 , 2020 , IF: 14.695 , 12/172 [Q1]
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction , , Journal of Catalysis , 388, 38-51 , 2020 , IF: 6.844 , 5/135
2019
Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals , , Nature Communications , 10, 4842 , 2019 , IF: 12.121 , 6/71 [Q1]
Dynamic interplay between defective UiO-66 and protic solvents in activated processes , , Chemistry - A European Journal , 25 (67), 15315-15325 , 2019 , IF: 5.160 , 37/172 [Q1]
A Supramolecular View on the Cooperative Role of Brønsted andLewis Acid Sites in Zeolites for Methanol Conversion , , JACS (Journal of the American Chemical Society) , 141 (37), 14823-14842 , 2019 , IF: 14.695 , 12/172 [Q1]
Pillared-layered metal-organic frameworks for mechanical energy storage applications , , Journal of Materials Chemistry A , 7 (39), 22663-22674 , 2019 , IF: 11.301 , 8/112 [Q1]
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes , , Advanced Theory and Simulations , 2 (4), 1800177 , 2019 , IF: 2.951 , 24/71 [Q2]
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 , , Journal of Chemical Physics , 150 (9), 094503 , 2019 , IF: 2.991 , 12/37 [Q2]
2018
Ab initio evaluation of Henry coefficients using importance sampling , , Journal of Chemical Theory and Computation , 14 (12), 6359–6369 , 2018 , IF: 5.399 , 5/36 [Q1]
Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks , , Journal of Chemical Theory and Computation , 14 (11), pp 5511–5526 , 2018 , IF: 5.313 , 6/36 [Q1]
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5 , , ACS Catalysis , 8, 9579 − 9595 , 2018 , IF: 11.384 , 11/145 [Q1]
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework , , Chemical Science , 9 (10), 2723-2732 , 2018 , IF: 8.688 , 17/166 [Q1]
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks , , Journal of Chemical Theory and Computation , 14 (3), 1186-1197 , 2018 , IF: 5.313 , 6/36 [Q1]
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66 , , ChemPhysChem , 19 (4), 420-429 , 2018 , IF: 3.077 , 10/36 [Q2]
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of Metal Organic Frameworks , , Journal of Computational Chemistry , 39 (16), p. 999-1011 , 2018 , IF: 3.229 , 53/166 [Q2]
Thermodynamic insight into stimuli-responsive behavior of soft porous crystals , , Nature Communications , 9, 1, 204 , 2018 , IF: 11.878 , 5/69 [Q1]
Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks , , Accounts of Chemical Research , 51 (1), 138-148 , 2018 , IF: 21.661 , 7/171 [Q1]
2017
Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations , , Journal of Chemical Theory and Computation (JCTC) , 13 (12), 5861-5873 , 2017 , IF: 5.399 , 5/36 [Q1]
Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields , , Journal of Physical Chemistry C , 121 (45), 25309-25322 , 2017 , IF: 4.536 , 43/275 [Q1]
Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification , , Journal of Catalysis , 352, 401-414 , 2017 , IF: 6.844 , 5/135 [Q1]
The remarkable amphoteric nature of defective UiO-66 in catalytic reactions , , ChemCatChem , 9 (12), 2203-2210 , 2017 , IF: 4.803 , 29/145 [Q1]
The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Non-Covalent Interactions , , Journal of Chemical Theory and Computation (JCTC) , 13 (1), 161–179 , 2017 , IF: 5.245 , 4/35 [Q1]
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5 , , Journal of Catalysis , 345, 53-69 , 2017 , IF: 6.844 , 5/135 [Q1]
2016
Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: A computational approach , , European Polymer Journal , 83, 67–76 , 2016 , IF: 3.485 , 13/85 [Q1]
Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion , , Chemistry of Materials , 28 (16), 5721-5732 , 2016 , IF: 9.466 , 15/275 [Q1]
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations , , Journal of Physical Chemistry C , 120 (27), 14934-14947 , 2016 , IF: 4.536 , 43/275 [Q1]
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks , , CrystEngComm , 18 (37), 7056-7069 , 2016 , IF: 3.849 , 4/26 [Q1]
Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development , , Journal of Chemical Theory and Computation (JCTC) , 12(8), 3894-3912 , 2016 , IF: 5.301 , 5/35 [Q1]
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K , , Journal of Catalysis , 340, 227 - 235 , 2016 , IF: 7.354 , 4/135 [Q1]
Ab initio study of the trapping of polonium on noble metals , , Journal of Nuclear Materials , 472, 35-42 , 2016 , IF: 2.199 , 2/32 [Q1]
2015
A comparison of barostats for the mechanical characterization of metal-organic frameworks , , Journal of Chemical Theory and Computation (JCTC) , 11 (12), 5583-5597 , 2015 , IF: 5.301 , 5/35 [Q1]
PPV Polymerization via the Gilch Route: Diradical Character of Monomers , , Chemistry - A European Journal , 21, 19176-19185 , 2015 , IF: 5.771 , 24/163 [Q1]
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites , , Journal of Physical Chemistry C , 119, 41, 23721-23734 , 2015 , IF: 4.509 , 38/271 [Q1]
Mechanical properties from periodic plane wave QM codes: the challenge of the flexible nanoporous MIL-47 (V) framework , , Journal of Physical Chemistry C , 119, 23752-23766 , 2015 , IF: 4.509 , 38/271 [Q1]
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks , , Journal of Catalysis , 331, 1-12 , 2015 , IF: 7.354 , 4/135 [Q1]
Advances in theory and their application within the field of zeolite chemistry , , Chemical Society Reviews , Vol. 44 , 7044-7111 , 2015 , IF: 34.090 , 2/163 [Q1]
Determination of the Nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13 , , Journal of Physical Chemistry C , 119 (43), 24393-24403 , 2015 , IF: 4.509 , 38/271 [Q1]
Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction , , CrystEngComm , 17, 8612–8622 , 2015 , IF: 3.849 , 4/26 [Q1]
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol , , Journal of Catalysis , 328, 186-196 , 2015 , IF: 7.354 , 4/135 [Q1]
Binary and Ternary Po-containing Molecules Relevant for LBE Cooled Reactors at Operating Temperature , , Journal of Nuclear Materials , 458, 288-295 , 2015 , IF: 2.199 , 2/32 [Q1]
Au@UiO-66: a base free oxidation catalyst , , RSC Advances , 5 (29), 22334–22342 , 2015 , IF: 3.289 , 48/163 [Q1]
Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1 , , European Journal of Organic Chemistry , 2015 (6), 1211–1217 , 2015 , IF: 3.068 , 17/59 [Q2]
QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input , , Journal of Computational Chemistry , 36, 13, 1015–1027 , 2015 , IF: 3.648 , 40/163 [Q1]
On the Possibility of [1,5] Sigmatropic Shifts in Bicyclo[4.2.0]octa-2,4-dienes , , Journal of Organic Chemistry , 80 (5) 2609-2620 , 2015 , IF: 4.785 , 7/59 [Q1]
Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects: a theoretical rationalization , , CrystEngComm , 17 (2), 395-406 , 2015 , IF: 3.849 , 4/26 [Q1]
2014
Critical analysis of the accuracy of models predicting or extracting liquid structure information , , Journal of Physical Chemistry B , 118 (9), 2451–2470 , 2014 , IF: 3.302 , 44/139 [Q2]
First principle chemical kinetics in zeolites: The Methanol-to-Olefin process as a case study , , Chemical Society Reviews , 43 (21), 7326-7357 , 2014 , IF: 33.383 , 2/157 [Q1]
Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study , , Materials Horizons , Vol. 1 , 582 - 587 , 2014 , IF: --.--- , New journal
Catalytic Performance of Vanadium MIL-47 and Linker-Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach , , ChemPlusChem , 79 (8), 1183–1197 , 2014 , IF: 2.997 , 43/157 [Q2]
Base catalytic activity of alkaline earth MOFs: a (micro)spectroscopic study of active site formation by the controlled transformation of structural anions , , Chemical Science , 5 (11), 4517-4524 , 2014 , IF: 9.211 , 14/157 [Q1]
Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites , , Journal of Catalysis , 317, 1–10 , 2014 , IF: 6.921 , 5/134 [Q1]
Exploring the Vibrational Fingerprint of the Electronic Excitation Energy via Molecular Dynamics , , Journal of Chemical Physics , 140 (2014), 134105 , 2014 , IF: 2.952 , 8/34 [Q1]
Nucleophile-Dependent Regio- and Stereoselective Ring Opening of 1-Azoniabicyclo-[3.1.0]hexane Tosylate , , Chemistry - An Asian Journal , 2014 (9), 1060-1067 , 2014 , IF: 4.587 , 26/157 [Q1]
Reactivity of CO on carbon covered cobalt surfaces in Fischer-Tropsch Synthesis , , Journal of Physical Chemistry C , 118 (10), 5317–5327 , 2014 , IF: 4.772 , 32/259 [Q1]
Solved? The reductive radiation chemistry of alanine , , Physial Chemistry Chemical Physics , 16(6), 2475-2482 , 2014 , IF: 4.493 , 6/34 [Q1]
Determining the Storage, Availability and Reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction Systems , , Physical Chemistry Chemical Physics (PCCP) , 16, 1639-1650 , 2014 , IF: 4.493 , 6/34 [Q1]
Vanadium Metal-Organic Frameworks: Structures and Applications , , New Journal of Chemistry , 38, 1853-1867 , 2014 , IF: 3.086 , 41/157 [Q2]
2013
Crystal structure prediction for supersaturated AZO : the case of Zn3Al2O6 , , CrystEngComm , 2013 (15), 10440-10444 , 2013 , IF: 3.858 , 4/23 [Q1]
New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties , , Journal of Physical Chemistry C , 117 (44), 22784–22796 , 2013 , IF: 4.835 , 29/251 [Q1]
Molecular dynamics kinetic study on the zeolite-catalyzed benzene methylation in ZSM-5 , , ACS Catalysis , 2013 (3), 2556–2567 , 2013 , IF: 7.572 , 15/136 [Q1]
Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations , , Chemistry - A European Journal , 19, 49, 16595-16606 , 2013 , IF: 5.696 , 22/148 [Q1]
Trans Effect and Trans Influence: Repulsion, rather than Competition for Donation , , Physical Chemistry Chemical Physics (PCCP) , 15 (40), 17354-17365 , 2013 , IF: 4.198 , 5/33 [Q1]
Synthesis modulation as a tool to increase the catalytic activity of MOFs: the unique case of UiO-66(Zr) , , JACS (Journal of the American Chemical Society) , 135 (31), 11465–11468 , 2013 , IF: 11.444 , 10/148 [Q1]
Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization , , Journal of Catalysis , 305, 118-129 , 2013 , IF: 6.073 , 4/133 [Q1]
Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions , , Chemistry - A European Journal , 19 (35), 11568-11576 , 2013 , IF: 5.696 , 22/148 [Q1]
Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment , , ChemPhysChem , 14 (8),1526-1545 , 2013 , IF: 3.360 , 7/33 [Q1]
Dominant stable radicals in irradiated sucrose: g tensors and contribution to the powder electron paramagnetic resonance spectrum , , Journal of Physical Chemistry B , 117 (24), 7169–7178 , 2013 , IF: 3.377 , 39/136 [Q2]
Room Temperature Radiation Products in Trehalose Single Crystals: EMR and DFT analysis , , Radiation Research , 179 (3), 313-322 , 2013 , IF: 2.445 , 21/83 [Q1]
Bipyridine-Based Nanosized Metal–Organic Framework with Tunable Luminescence by a Postmodification with Eu(III): An Experimental and Theoretical Study , , Journal of Physical Chemistry C , 117 (21), 11302–11310 , 2013 , IF: 4.835 , 29/251 [Q1]
On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53 , , Journal of Physical Chemistry C , 117, 11540-11554 , 2013 , IF: 4.835 , 29/251 [Q1]
Origins of the Solvent Effect on the Propagation Kinetics of Acrylic Acid and Methacrylic Acid , , Journal of Polymer Science Part A: Polymer Chemistry , 51 (9), 2024–2034 , 2013 , IF: 3.245 , 14/84 [Q1]
New V-IV-Based Metal-Organic Framework Having Framework Flexibility and High CO2 Adsorption Capacity , , Inorganic Chemistry , 52 (1), 113-120 , 2013 , IF: 4.794 , 4/44 [Q1]
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34 , , Journal of Catalysis , 305, 76-80 , 2013 , IF: 6.073 , 4/133 [Q1]
Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics , , Journal of Chemical Theory and Computation (JCTC) , 9 (5), 2221–2225 , 2013 , IF: 5.310 , 3/33 [Q1]
ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order , , Journal of Chemical Physics , 138 (7), 07408 , 2013 , IF: 3.122 , 8/33 [Q1]
Accurate prediction of 1H-chemical shifts in interstrand cross-linked DNA , , RSC Advances , 2013 (3), 3925-3938 , 2013 , IF: 3.708 , 35/148 [Q2]
Mechanistic Studies on Chabazite-Type Methanol-to-Olefin Catalysts: Insights from Time-Resolved UV/Vis Microspectroscopy Combined with Theoretical Simulations , , ChemCatChem , 5 (1), 173-184 , 2013 , IF: 5.044 , 26/136 [Q1]
Synthesis of 2-Hydroxy-1,4-oxazin-3-ones through Ring Transformation of 3-Hydroxy-4-(1,2-dihydroxyethyl)--lactams and a Study of Their Reactivity , , Chemistry - A European Journal , 19 (10), 3383-3396 , 2013 , IF: 5.696 , 22/148 [Q1]
Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields , , European Journal of Organic Chemistry , 2013 (6), 1058-1067 , 2013 , IF: 3.154 , 14/58 [Q1]
2012
Design of zeolite by inverse sigma transformation , , Nature Materials , 11 (12), 1059-1064 , 2012 , IF: 35.749 , 1/239 [Q1]
Synthesis, characterization and sorption properties of NH2-MIL-47 , , Physical Chemistry Chemical Physics (PCCP) , 14, 15562–15570 , 2012 , IF: 3.829 , 6/34 [Q1]
Solvent-Catalyzed Ring-Chain-Ring Tautomerization in Axially Chiral Compounds , , Chemistry - A European Journal , 18 (40), 12725-12732 , 2012 , IF: 5.831 , 21/152 [Q1]
Mechanistic insight into the cyclohexene epoxidation with VO(acac)(2) and tert-butyl hydroperoxide , , Journal of Catalysis , 294, 1-18 , 2012 , IF: 5.787 , 5/133 [Q1]
Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol , , Journal of Chemical Physics , 137 (10), 104506 , 2012 , IF: 3.164 , 8/34 [Q1]
The Conformational Sensitivity of Iterative Stockholder Partitioning Schemes , , Chemical Physics Letters , 545, 138-143 , 2012 , IF: 2.145 , 13/34 [Q2]
Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al) , , Journal of Chemical Theory and Computation (JCTC) , 8 (9), 3217-3231 , 2012 , IF: 5.309 , 3/34 [Q1]
Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system , , Theoretical Chemistry Accounts , 131 (7) 1234-1246 , 2012 , IF: 2.233 , 62/134 [Q2]
Electronic effects of linker substitution on Lewis acid catalysis with Metal-organic frameworks , , Angewandte Chemie int. Ed. , 51(20), 4887-4890 , 2012 , IF: 13.734 , 7/152 [Q1]
Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems , , Physical Chemistry Chemical Physics (PCCP) , 14 (30), 10690 - 10704 , 2012 , IF: 3.829 , 6/34 [Q1]
Diastereoselective aldol reaction of zincated 3-chloro-3-methyl-1- azaallylic anions as key-step in the synthesis of 1,2,3,4- tetrasubstituted 3-chloroazetidines , , Journal of Organic Chemistry , 77 (7), 3415–3425 , 2012 , IF: 4.564 , 9/55 [Q1]
Radiation Products at 77 K in Trehalose Single Crystals: EMR and DFT Analysis , , Journal of Physical Chemistry A , 116 (13), 3377-3387 , 2012 , IF: 2.771 , 10/34 [Q2]
Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: A computational approach to the propagation kinetics , , Polymer , 53 (15), 3211-3219 , 2012 , IF: 3.379 , 15/83 [Q1]
Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized aziridines and azetidines , , Journal of Organic Chemistry , 77, 3181-3190 , 2012 , IF: 4.564 , 9/55 [Q1]
Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5 , , Journal of Physical Chemistry C , 116 (9), 5499-5508 , 2012 , IF: 4.814 , 26/239 [Q1]
Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models , , Journal of Physical Chemistry C , 116 (1), 490–504 , 2012 , IF: 4.814 , 26/239 [Q1]
The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene , , Journal of Catalysis , 285 (1) 196-207 , 2012 , IF: 5.787 , 5/133 [Q1]
Stockholder Projector Analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors , , Journal of Chemical Physics , 136, 014107 , 2012 , IF: 3.164 , 8/34 [Q1]
Assessment of atomic charge models for gas-phase computations on polypeptides , , Journal of Chemical Theory and Computation (JCTC) , 8 (2), 661-676 , 2012 , IF: 5.309 , 3/34 [Q1]
Regioselectivity in the ring opening of non-activated aziridines , , Chemical Society Reviews , 41, 643-665 , 2012 , IF: 24.892 , 2/152 [Q1]
2011
Crystal structure prediction for iron as inner core material in heavy terrestrial planets , , Earth and Planetary Science Letters , 312, 237–242 , 2011 , IF: 4.180 , 4/76 [Q1]
Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density , , Journal of Computational Chemistry , 32 (16), 3485–3496 , 2011 , IF: 4.583 , 25/152 [Q1]
Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations , , Angewandte Chemie int. Ed. , 50 (50) 11990–11993 , 2011 , IF: 13.455 , 7/152 [Q1]
Controlling the Tacticity in the Polymerization of N-Isopropylacrylamide: a computational study , , Polymer , 52 (24), 5503 - 5512 , 2011 , IF: 3.438 , 14/78 [Q1]
Reactivity of Activated versus Nonactivated 2-(Bromomethyl)aziridines with respect to Sodium Methoxide: a Combined Computational and Experimental Study , , Journal of Organic Chemistry , 76 (21), 8698-8709 , 2011 , IF: 4.450 , 9/56 [Q1]
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34 , , Catalysis Today , 177 (1), 12-24 , 2011 , IF: 3.407 , 12/133 [Q1]
Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines , , Journal of Organic Chemistry , 76 (20), 8364–8375 , 2011 , IF: 4.450 , 9/56 [Q1]
Competitive Reactions of Organophosphorus Radicals on Coke Surfaces , , Chemistry - A European Journal , 17 (43), 12027–12036 , 2011 , IF: 5.925 , 18/152 [Q1]
Cluster or periodic, static or dynamic - the challenge of calculating the g tensor of the solid-state glycine radical , , Physical Chemistry Chemical Physics (PCCP) , 13 (41), 18638-18646 , 2011 , IF: 3.573 , 5/32 [Q1]
Theoretical simulations elucidate the role of naphthalenic species during methanol conversion within H-SAPO-34 , , Chemistry - A European Journal , 17(3) 9083–9093 , 2011 , IF: 5.925 , 18/152 [Q1]
Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4 , , New Journal of Physics , 13, 063002 , 2011 , IF: 4.177 , 8/84 [Q1]
Catalytic and molecular separation properties of Zeogrids and Zeotiles , , Catalysis Today , 168, 17-27 , 2011 , IF: 3.407 , 12/133 [Q1]
The significance of parameters in charge equilibration models , , Journal of Chemical Theory and Computation (JCTC) , 7 (6), 1750-1764 , 2011 , IF: 5.215 , 2/32 [Q1]
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system , , Physical Review B , 83, 184201 , 2011 , IF: 3.691 , 13/69 [Q1]
Identification of primary free radicals in trehalose dihydrate single crystals X-irradiated at 10 K , , Physical Chemistry Chemical Physics (PCCP) , 13, 11294-11302 , 2011 , IF: 3.573 , 5/32 [Q1]
Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth , , Journal of Chemical Theory and Computation (JCTC) , 7, 1045-1061 , 2011 , IF: 5.215 , 2/32 [Q1]
Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies , , Journal of Chemical Theory and Computation (JCTC) , 7(4), 1090-1101 , 2011 , IF: 5.215 , 2/32 [Q1]
Synthesis of 3-Methoxyazetidines via an Aziridine to Azetidine Rearrangement and Theoretical Rationalization of the Reaction Mechanism , , Journal of Organic Chemistry , 76 (7), 2157-2167 , 2011 , IF: 4.450 , 9/56 [Q1]
Validation of DFT-Based Methods for Predicting Qualitative Thermochemistry of Large Polyaromatics , , ChemPhysChem , 12(6), 1100-1108 , 2011 , IF: 3.412 , 6/32 [Q1]
Assessment of Periodic and Cluster-in-Vacuo Models for First Principles Calculation of EPR Parameters of Paramagnetic Defects in Crystals: Rh2+ Defects in NaCl as Case Study , , Journal of Physical Chemistry A , 115(9), 1721-1733 , 2011 , IF: 2.946 , 8/32 [Q2]
UV-Raman and 29Si NMR Spectroscopy Investigation of the Nature of Silicate Oligomers Formed by Acid Catalyzed Hydrolysis and Polycondensation of Tetramethylorthosilicate , , Journal of Physical Chemistry C , 115(22), 11077-11088 , 2011 , IF: 4.805 , 23/231 [Q1]
29Si NMR and UV-Raman Investigation of Initial Oligomerization Reaction Pathways in Acid-Catalyzed Silica Sol-Gel Chemistry , , Journal of Physical Chemistry C , 115 (9), 3562–3571 , 2011 , IF: 4.805 , 23/231 [Q1]
Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian , , Journal of Chemical Theory and Computation (JCTC) , 7 (2), 496–514 , 2011 , IF: 5.215 , 2/32 [Q1]
First principle kinetic studies of zeolite-catalyzed methylation reactions , , JACS (Journal of the American Chemical Society) , 133 (4), 888–899 , 2011 , IF: 9.907 , 11/152 [Q1]
Full Theoretical Cycle for both Ethene and Propene Formation during Methanol-to-Olefin Conversion in H-ZSM-5 , , ChemCatChem , 3 (1), 208-212 , 2011 , IF: 5.207 , 24/134 [Q2]
2010
On the identity of the radiation-induced stable alanine radical , , Physical Chemistry Chemical Physics (PCCP) , 12, 8733-8736 , 2010 , IF: 3.454 , 5/33 [Q1]
Oxidation and Reduction Products of X Irradiation at 10 K in Sucrose Single Crystals: Radical Identification by EPR, ENDOR, and DFT , , Journal of Physical Chemistry B , 114 (1), 666–674 , 2010 , IF: 3.603 , 32/127 [Q2]
Partitioning of the molecular density matrix over atoms and bonds , , Journal of Chemical Physics , 132, 164111 , 2010 , IF: 2.921 , 7/33 [Q1]
Opposite Regiospecific Ring Opening of 2-(Cyanomethyl)aziridines by Hydrogen Bromide and Benzyl Bromide: Experimental Study and Theoretical Rationalization , , Journal of Organic Chemistry , 75 (13), 4530–4541 , 2010 , IF: 4.002 , 8/56 [Q1]
Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate , , Macromolecules , 43 (13), 5602–5610 , 2010 , IF: 4.838 , 5/79 [Q1]
Conformational Sampling of Macrocyclic Alkenes Using a Kennard−Stone-Based Algorithm , , Journal of Physical Chemistry A , 114 (25), 6879–6887 , 2010 , IF: 2.732 , 9/33 [Q2]
Hydrogen Radical Additions to Unsaturated Hydrocarbons and the Reverse β-Scission Reactions: Modeling of Activation Energies and Pre-Exponential Factors , , ChemPhysChem , 11 (1), 195-210 , 2010 , IF: 3.340 , 6/33 [Q1]
Electron Magnetic Resonance and Density Functional Theory Study of Room Temperature X-Irradiated β-d-Fructose Single Crystals , , Journal of Physical Chemistry A , 114 (47), 12417–12426 , 2010 , IF: 2.732 , 9/33 [Q2]
Bond Dissociation Energies of Organophosphorus Compounds: an Assessment of Contemporary Ab Initio Procedures , , Journal of Physical Chemistry A , 114 (8), 2864–2873 , 2010 , IF: 2.732 , 9/33 [Q2]
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics , , Journal of Chemical Information and Modeling (JCIM) , 50 (9), 1736–1750 , 2010 , IF: 3.822 , 2/97 [Q1]
Kinetic and Mechanistic Study on p-Quinodimethane Formation in the Sulfinyl Precursor Route for the Polymerization of Poly(p-phenylenevinylene) (PPV) , , Macromolecules , 43 (18), 7424–7433 , 2010 , IF: 4.838 , 5/79 [Q1]
Solvent Effects on Free Radical Polymerization Reactions: The Influence of Water on the Propagation Rate of Acrylamide and Methacrylamide , , Macromolecules , 43 (2), 827–836 , 2010 , IF: 4.838 , 5/79 [Q1]
The remarkable catalytic activity of the saturated metal organic framework V-MIL-47 in the cyclohexeneoxidation , , Chemical Communications , 46, 5085-5087 , 2010 , IF: 5.787 , 17/147 [Q1]
Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions , , Physical Chemistry Chemical Physics (PCCP) , 12, 1278-1298 , 2010 , IF: 3.454 , 5/33 [Q1]
Structures of cyclic dipeptides: an X-ray and computational study of cis- and trans-cyclo(Pip-Phe), cyclo(Pro-Phe) and their N-methyl derivatives , , Acta Crystallographica Section B Structural Science , B66, 662-677 , 2010 , IF: 1.829 , 10/25 [Q2]
Comparative study of various normal mode analysis techniques based on partial Hessians , , Journal of Computational Chemistry , 31 (5), 994-1007 , 2010 , IF: 4.050 , 28/147 [Q1]
Systematic Study of Halide-Induced Ring Opening of 2-Substituted Aziridinium Salts and Theoretical Rationalization of the Reaction Pathways , , European Journal of Organic Chemistry , 25, 4920-4931 , 2010 , IF: 3.206 , 13/56 [Q1]
Experimental and computational study of the ring opening of tricyclic oxanorbornenes to polyhydro isoindole phosphonates , , Organic & Biomolecular Chemistry , 8, 3644-3654 , 2010 , IF: 3.451 , 12/56 [Q1]
Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors , , Journal of Chemical Physics , 133, 231103 , 2010 , IF: 2.920 , 7/33 [Q1]
Intramolecular π−π Stacking Interactions in 2-Substituted N,N-Dibenzylaziridinium Ions and Their Regioselectivity in Nucleophilic Ring-Opening Reactions , , Journal of Organic Chemistry , 75 (3), 885–896 , 2010 , IF: 4.002 , 8/56 [Q1]
Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study , , Journal of Physical Chemistry B , 114 (49), 16655–16665 , 2010 , IF: 3.603 , 32/127 [Q2]
Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion , , Journal of Catalysis , 271 (1), 67-78 , 2010 , IF: 5.415 , 4/135 [Q1]
2009
Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis , , Topics in Catalysis , 52 (9), 1261-1271 , 2009 , IF: 2.379 , 14/64 [Q1]
Reversibility from DFT-Based Reactivity Indices: Intramolecular Side Reactions in the Polymerization of Poly(vinyl chloride) , , Journal of Physical Chemistry A , 113 (27), 7899-7908 , 2009 , IF: 2.899 , 8/33 [Q1]
A theoretical study on the solvated structural properties of various metalated 3-halo-1-azaallylic anions , , Journal of Physical Chemistry A , 113 (22), 6375-6380 , 2009 , IF: 2.899 , 8/33 [Q1]
The effect of confined space on the growth of naphthalenic species in an H-SSZ-13 catalyst: a molecular modeling study , , ChemCatChem , 1 (3), 373-378 , 2009 , IF: 3.345
DFT Study on the Propagation Kinetics of Free-Radical Polymerization of α-Substituted Acrylates , , Macromolecules , 42 (8), 3033–3041 , 2009 , IF: 4.539 , 5/76 [Q1]
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules , , Journal of Chemical Theory and Computation (JCTC) , 5 (5), 1203-1215 , 2009 , IF: 4.804 , 2/33 [Q1]
ENDOR and HYSCORE analysis and DFT-assisted identification of the third major stable radical in sucrose single crystals X-irradiated at room temperature , , Physical Chemistry Chemical Physics (PCCP) , 11 (7), 1105-1114 , 2009 , IF: 4.116
Theoretical Insights on Methylbenzene Side-Chain Growth in ZSM-5 Zeolites for Methanol-to-Olefin Conversion , , Chemistry - A European Journal , 15 (41), 10803–10808 , 2009 , IF: 5.302 , 16/137 [Q1]
The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison , , Journal of Chemical Physics , 131 (4), 044127 , 2009 , IF: 3.093 , 6/33 [Q1]
Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method , , Journal of Chemical Physics , 131 (1), 014106 , 2009 , IF: 3.093
Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments , , Chemistry - A European Journal , 15 (3), 580 - 584 , 2009 , IF: 5.382 , 16/137 [Q1]
Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates , , Physical Chemistry Chemical Physics (PCCP) , 11 (26), 5222-5226 , 2009 , IF: 4.116 , 3/33 [Q1]
Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach , , Journal of Chemical Physics , 130 (8), 084107 , 2009 , IF: 3.093 , 6/33 [Q1]
Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions: bromideversushydride , , Chemical Communications , (18), 2508-2510 , 2009 , IF: 5.504 , 15/137 [Q1]
2008
Radiation-induced defects in sucrose single crystals, revisited: A combined electron magnetic resonance and density functional theory study , , Spectrochimica Acta Part A (Mol. & biomol.) , 69 (5), 1372-1383 , 2008
Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals , , Journal of Physical Chemistry A , 112 (51), 13566-13573 , 2008 , IF: 2.871
Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations , , Radiation Research , 169 (1), 8-18 , 2008 , IF: 3.043
Schonland ambiguity in the electron nuclear double resonance analysis of hyperfine interactions: Principles and practice , , Journal of Magnetic Resonance , 195 (2), 196-205 , 2008
Carbon-centered radical addition and beta-scission reactions: Modeling of activation energies and pre-exponential factors , , ChemPhysChem , 9 (1), 124-140 , 2008 , IF: 3.636
Radiation-Induced Radicals in Glucose-1-phosphate. II. DFT Analysis of Structures and Possible Formation Mechanisms , , Journal of Physical Chemistry B , 112 (47), 15054-15063 , 2008
Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach , , Journal of Chemical Theory and Computation (JCTC) , 4 (4) 614-625 , 2008 , IF: 4.274 , [Q1]
A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons , , ChemPhysChem , 9 (16), 2349-2358 , 2008 , IF: 3.636
Synthesis of Tricyclic Phosphonopyrrolidines via IMDAF: Experimental and Theoretical Investigation of the Observed Stereoselectivity , , Journal of Organic Chemistry , 73 (20), 7921-7927 , 2008 , IF: 3.952
A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment , , Angewandte Chemie int. Ed. , 47 (28), 5179-5182 , 2008 , IF: 10.879
ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks , , Journal of Chemical Information and Modeling (JCIM) , 48 ( 7), 1530-1541 , 2008 , IF: 3.643 , [Q1]
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments , , Journal of Physical Chemistry B , 112 (25), 7618-7630 , 2008 , IF: 4.189 , [Q1]
Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study , , Spectrochimica Acta Part A (Mol. & biomol.) , 69 (5), 1388-1394 , 2008 , IF: 1.51 , [Q3]
Combined Electron Magnetic Resonance and Density Functional Theory Study of 10 K X-Irradiated β-d-Fructose Single Crystals , , Journal of Physical Chemistry A , 112 (17) , 3898-3905 , 2008
MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations , , Journal of Chemical Information and Modeling (JCIM) , 48 (12), 2414–2424 , 2008 , IF: 3.643 , [Q1]
olecular Environment and Temperature Dependence of Hyperfine Interactions in Sugar Crystal Radicals from First Principles , , Journal of Physical Chemistry B , 112 (5), 1508 -1514 , 2008 , IF: 4.189
Radiation-Induced Radicals in Glucose-1-phosphate. I. Electron Paramagnetic Resonance and Electron Nuclear Double Resonance Analysis of in situ X-Irradiated Single Crystals at 77 K , , Journal of Physical Chemistry B , 112 (47), 15045-15053 , 2008
Using elementary reactions to model growth processes of polyaromatic hydrocarbons under pyrolysis conditions of light feedstocks , , Molecular Simulation , 34 (2) ,193-199 , 2008 , IF: 1.325
An Intrinsic Radical Stability Scale from the Perspective of Bond Dissociation Enthalpies: A Companion to Radical Electrophilicities , , Journal of Organic Chemistry , 73 (22) 9109-9120 , 2008 , IF: 3.952
First Principles Based Group Additive Values for the Gas Phase Standard Entropy and Heat Capacity of Hydrocarbons and Hydrocarbon Radicals , , Journal of Physical Chemistry A , 112 (47), 12235-12251 , 2008
Experimental and Computational Study of the Conrotatory Ring Opening of Various 3-Chloro-2-azetines , , Journal of Organic Chemistry , 73 (14) 5481-5488 , 2008 , IF: 3.952
Identification and Conformational Study of Stable Radiation-Induced Defects in Sucrose Single Crystals using Density Functional Theory Calculations of Electron Magnetic Resonance Parameters , , Journal of Physical Chemistry A , 112 (24), 7298-7307 , 2008
MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth , , Journal of Physical Chemistry C , 112 (25), 9186-9191 , 2008 , IF: 3.396 , [Q1]
2007
arbon-Centered Radical Addition and β-Scission Reactions: Modeling of Activation Energies and Pre-exponential Factors , , Journal of Physical Chemistry A , 9 (1), 124-140 , 2007 , IF: 2.918
Ab Initio Study of Poly(vinyl chloride) Propagation Kinetics: Head-to-Head versus Head-to-Tail Additions , , ChemPhysChem , 8, 541-552 , 2007 , IF: 3.502 , 23/111 [Q1]
Vibrational Modes in partially optimized molecular systems , , Journal of Chemical Physics , 126 (22), 224102 , 2007 , IF: 3.044
Zeolite Shape-Selectivity in the gem-Methylation of Aromatic Hydrocarbons , , Angewandte Chemie int. Ed. , 46 (8), 1311-1314 , 2007 , IF: 10.031
Ab Initio Study of Free-Radical Polymerization: Defect Structures in Poly(vinyl chloride) , , Macromolecules , 40 (4), 1321-1331 , 2007 , IF: 4.802
Four-Membered Heterocycles with a Carbon−Heteroatom Exocyclic Double Bond at the 3-Position: Puckering Potential and Thermodynamic Properties , , Journal of Physical Chemistry A , 111 (14), 2797-2803 , 2007 , IF: 2.918
Density Functional Theory Study of Free-Radical Polymerization of Acrylates and Methacrylates: Structure−Reactivity Relationship , , Macromolecules , 40 (26), 9590–9602 , 2007 , IF: 4.802
Theoretical Study of the Thermodynamics and Kinetics of Hydrogen Abstractions from Hydrocarbons , , Journal of Physical Chemistry A , 111 (46), 11771–11786 , 2007 , IF: 2.918
Modeling elementary reactions in coke formation from first principles , , Molecular Simulation , 33 (9), 879-887 , 2007 , IF: 1.133
The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data , , Journal of Chemical Theory and Computation (JCTC) , 3 (4), 1420–1434 , 2007 , IF: 4.308
How useful are reactivity indicators for the description of hydrogen abstraction reactions on polycyclic aromatic hydrocarbons? , , Chemical Physics Letters , 444 (1-3), 17-22 , 2007 , IF: 2.207
Novel Synthesis of 3,4-Diaminobutanenitriles and 4-Amino-2-butenenitriles from 2-(Cyanomethyl)aziridines through Intermediate Aziridinium Salts: An Experimental and Theoretical Approach , , Journal of Organic Chemistry , 72 (13), 4733-4740 , 2007 , IF: 3.959
Global DFT-Based Reactivity Indicators: An Assessment of Theoretical Procedures in Zeolite Catalysis , , Journal of Physical Chemistry C , 111 (7), 3028-3037 , 2007 , IF: -.----
Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals , , Journal of Organic Chemistry , 72 (2), 348-356 , 2007 , IF: 3.959
The Rise and Fall of Direct Mechanisms in Methanol-to-Olefin Catalysis: An Overview of Theoretical Contributions , , Industrial & Engineering Chemistry Research , 46 (26), 8832-8838 , 2007 , IF: 1.749
Surface segregation in CuPt alloys by means of an improved modified embedded atom method , , Physical Review B , 76 (17), 174208 , 2007
Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems , , Journal of Chemical Physics , 127 (16), 164108 , 2007 , IF: 3.044
Electrophilicity and nucleophilicity index for radicals , , Organic Letters , 9 (14), 2721-2724 , 2007 , IF: 4.802
2006
Q-Band EPR and ENDOR of Low Temperature X-Irradiated β-d-Fructose Single Crystals , , Journal of Physical Chemistry A , 110 (6), 2147–2156 , 2006
X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models , , Journal of Physical Chemistry B , 110 (16), 8204–8212 , 2006 , IF: 4.115
Regio- and stereospecific ring opening of 1,1-dialkyl-2- (aryloxymethyl)aziridinium salts by bromide , , Chemical Communications , 14, 1554 -1556 , 2006 , IF: 4.521
Radiation-induced radicals in alpha-D-glucose: Comparing DFT cluster calculations with magnetic resonance experiments , , Spectrochimica Acta Part A (Mol. & biomol.) , 63 (4), 795-801 , 2006 , IF: 1.270
Applicability of the Hindered Rotor Scheme to the Puckering Mode in Four-Membered Rings , , Journal of Physical Chemistry A , 110 (10), 3838-3844 , 2006 , IF: 3.047
Ab initio thermochemistry and Kinetics of Hydrogen Abstraction by Methyl Radical from Polycyclic Aromatic Hydrocarbons , , Journal of Physical Chemistry A , 110 (50), 13624-13631 , 2006 , IF: 3.047
Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint , , Chemical Physics Letters , 419 (1-3), 10-15 , 2006 , IF: 2.462
Theoretical study on the alteration of fundamental zeolite properties by methylene functionalization , , Microporous and Mesoporous Materials , 96 (1-3), 350-356 , 2006 , IF: 2.796
The Rh–ligand bond: RhX (X = C, N, O, F, P and Cl) molecules , , Chemical Physics Letters , 421 (1-3), 281-286 , 2006 , IF: 2.462
Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols , , Chemical Physics , 328 (1-3), 251-258 , 2006 , IF: 1.984
Ab Initio Group Contribution Method for Activation Energies of Hydrogen Abstraction Reactions , , ChemPhysChem , 7 (1), 188-199 , 2006 , IF: 3.449
An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene , , Journal of Physical Chemistry A , 110 (28), 8942-8951 , 2006 , IF: 3.047
What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process? , , Chemical Physics Letters , 417(4-6), 309-315 , 2006 , IF: 2.462
Unexpected Four-Membered over Six-Membered Ring Formation during the Synthesis of Azaheterocyclic Phosphonates: Experimental and Theoretical Evaluation , , JACS (Journal of the American Chemical Society) , 128 (26), 8468-8478 , 2006 , IF: 7.696
Density Functional Investigation of High-Spin XY (X = Cr, Mo, W and Y = C, N, O) Molecules , , Journal of Physical Chemistry A , 110 (14), 4846-4853 , 2006
First-principles calculation of the EPR g tensor in extended periodic systems , , Physical Review B , 73 (11), 115113 , 2006 , IF: 3.107
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process , , Angewandte Chemie int. Ed. , 45 (11), 1714-1719 , 2006 , IF: 10.232
First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method: Application to radicals embedded in a crystalline environment , , Physical Review B , 74 (24), 245103 , 2006 , IF: 3.107
An extended hindered-rotor model with incorporation of Coriolis and vibrational-rotational coupling for calculating partition functions and derived quantities , , Journal of Chemical Physics , 124 (4), 044314 , 2006 , IF: 3.166
Characterization of the electron propagator with a GW-like self-energy in closed-shell atoms , , Physical Review A , 74 (6), 062503 , 2006 , IF: 3.047
X- (X = O, S, Se) Ions in Alkali Halide Lattices through Density Functional Calculations. 2. Interstitial Defect Models , , Journal of Physical Chemistry B , 110 (16), 8213-8218 , 2006 , IF: 4.115
Hydrocarbon Bond Dissociation Enthalpies: From Substituted Aromatics to Large Polyaromatics , , ChemPhysChem , 7 (10), 2205-2214 , 2006 , IF: 3.449
Reaction of Electrophilic Allyl Halides with Amines: A Reinvestigation , , Synthesis-Stuttgart , (13), 2260-2264 , 2006 , IF: 2.333
Quasiparticle properties in a density-functional framework , , Physical Review A , 74 (4), 042501 , 2006 , IF: 3.047
Ab Initio Study of Free-Radical Polymerization: Polyethylene Propagation Kinetics , , ChemPhysChem , 7 (1), 131-140 , 2006 , IF: 3.449
Study of Rhamnose Radicals in the Solid State Adopting a Density Functional Theory Cluster Approach , , Journal of Physical Chemistry A , 110 (14) , 6504-6513 , 2006 , IF: 3.047
2005
Discrete approach to self-consistent GW calculations in an electron gas , , Physical Review B , 71 (24),245122 , 2005 , IF: 3.185
N-Alkenyl-2-aziridinylmethyl Radicals and N-Alkenylaminyl Radicals in Cascade Cyclizations to Pyrrolizidines and Indolizidines , , Journal of Organic Chemistry , 70 (9), 3674-3681 , 2005 , IF: 3.675
Ab initio EPR study of S and Se defects in alkali halides , , International Journal of Quantum Chemistry , 102 (4), 409-414 , 2005 , IF: 1.192
DFT Investigation of Alkoxide vs Alkylammonium Formation in Amine-Substituted Zeolites , , Journal of Physical Chemistry B , 109 (16), 7952–7960 , 2005 , IF: 4.033
Why does the uncoupled hindered rotor model work well for the thermodynamics of n-alkanes? , , Chemical Physics Letters , 402 (4-6), 479 - 484 , 2005 , IF: 2.438
Ab Initio Study of Free-Radical Polymerizations: Cost-Effective Methods to Determine the Reaction Rates , , ChemPhysChem , 6 (1), 180-189 , 2005 , IF: 2.519
Rules for Generating Conformers and Their Relative Energies in n-Alkanes with a Heteroelement O or S: Ethers and Alcohols, or Sulfides and Thiols , , Journal of Physical Chemistry A , 109 (42), 9617–9626 , 2005 , IF: 2.898
Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals , , Journal of Physical Chemistry A , 109 (33), 7466-7480 , 2005 , IF: 2.898
How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions? , , Chemical Physics , 314 (1-3), 109-117 , 2005 , IF: 1.934
Comparative study of kinetics and reactivity indices of free radical polymerization reactions , , International Journal of Quantum Chemistry , 102 (4), 454-460 , 2005 , IF: 1.192
Study of radical defects in crystalline lattices from first-principles molecular dynamics simulations , , International Journal of Quantum Chemistry , 101 (6), 761-769 , 2005 , IF: 1.192
Level of theory study of magnetic resonance parameters of chalcogen XY− (X, Y = O, S and Se) defects in alkali halides , , Physical Chemistry Chemical Physics (PCCP) , 7 (2), 240-249 , 2005 , IF: 2.519
2004
Efficient Use of Bifunctional Acid−Base Properties for Alkylammonium Formation in Amine-Substituted Zeolites , , JACS (Journal of the American Chemical Society) , 126 (30), 9162–9163 , 2004 , IF: 6.903
Article Experimental and Theoretical Electron Magnetic Resonance Study on Radiation-Induced Radicals in α-l-Sorbose Single Crystals , , Journal of Physical Chemistry A , 108 (16), 3308-3314 , 2004
Reactivity and aromaticity of polyaromatics in radical cyclization reactions , , International Journal of Quantum Chemistry , 96(6), 568-576 , 2004 , IF: 1.392
Density functional theory investigation of S2− in KCl: evidence for the existence of a di-vacancy site , , Solid State Communications , 132 (11), 787-790 , 2004
Reactivity Indices for Radical Reactions Involving Polyaromatics , , Journal of Physical Chemistry A , 108 (35) , 7281-7290 , 2004 , IF: 2.639
DFT-EPR study of radiation-induced radicals in α-D-glucose , , International Journal of Quantum Chemistry , 99 (2), 102-108 , 2004 , IF: 1.392
Ab initio group contribution method for activation energies for radical additions , , AIChE Journal , 50 (2), 426-444 , 2004 , IF: 1.761
Evaluation of Different Model Space Approaches Based on DFT to Examine the EPR Parameters of a Radiation-Induced Radical in Solid-State α-Glycine , , Journal of Physical Chemistry A , 108 (51), 11321-11332 , 2004 , IF: 2.639
Density functional theory as a tool for the structure determination of radiation-induced bioradicals , , Magnetic Resonance in Chemistry , 42 (Sp. Iss. S1), S3-S19 , 2004 , IF: 1.489
2003
Electromagnetic interaction in chiral quantum hadrodynamics and decay of vector and axial-vector mesons , , Physical Review C , 67 (1), 015207 , 2003 , IF: 2.708
Ab initio investigation of electron paramagnetic resonance parameters of S2-, SSe-, and Se2- radicals in alkali halides , , Physical Review B , 67 (10), 104429 , 2003
Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations , , Journal of Physical Chemistry A , 107(17), 3139-3145 , 2003 , IF: 2.792
Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems , , International Journal of Quantum Chemistry , 91 (2), 113-118 , 2003 , IF: 1.171
Ab initio study on elementary radical reactions in coke formation , , International Journal of Quantum Chemistry , 91(3), 384-388 , 2003 , IF: 1.171
Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms , , Physical Review A , 67 (1), 012505 , 2003 , IF: 2.589
Nuclear symmetry energy and the neutron skin in neutron-rich nuclei , , Physical Review C , 68(6), 064307 , 2003 , IF: 2.708
Saturation of Nuclear Matter and Short-Range Correlations , , Physical Review Letters , 90 (15), 152501 , 2003 , IF: 7.035
Ab Initio Calculations for Hydrocarbons: Enthalpy of Formation, Transition State Geometry, and Activation Energy for Radical Reactions , , Journal of Physical Chemistry A , 107 (43), 9147-9159 , 2003 , IF: 2.792
Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity , , International Journal of Quantum Chemistry , 91(3), 363-368 , 2003 , IF: 1.171
Application of molecular cluster models to study the amino acid L-α-alanine and its derived radicals in the crystalline state , , International Journal of Quantum Chemistry , 91(3), 511-516 , 2003 , IF: 1.171
2002
Tentative Structures for the Radiation-Induced Radicals in Crystalline β-d-Fructose Using Density Functional Theory , , Journal of Physical Chemistry A , 106 (51), 12370-12375 , 2002
Compton Scattering on the Proton and Light Nuclei in the \Delta-Resonance Region , , Acta Physica Polonica B , 33(3), 847-871 , 2002
The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations , , Journal of Physical Chemistry A , 106(34), 7887-7894 , 2002
Micropatterning of polyurethanes with lasers , , Polymer International , 51(11), 1172–1177 , 2002 , IF: 1.026
Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems , , Journal of Chemical Physics , 117(9), 4095-4105 , 2002
Density-functional study of S2- defects in alkali halides , , Physical Review B , 66 (13), 134103 , 2002
Thermodegradable polycarbonates: Effect of substituents on the degradation temperature , , E-Polymers , 049 , 2002 , IF: --.---
Ab Initio Studies of Thermal Syn-Elimination Reactions in Carbonates: Effect of Structure on Reactivity , , Journal of Physical Chemistry A , 106 (51), 12370–12375 , 2002 , IF: 2.765
The Kinetics of Cyclization Reactions on Polyaromatics from First Principles , , ChemPhysChem , 3 (10), 863–870 , 2002 , IF: 3.862
Effects of self-consistency in a Green’s function description of saturation in nuclear matter , , Physical Review C , 65(5), 054316 , 2002
Ab Initio Study of Radical Reactions: Role of Coupled Internal Rotations on the Reaction Kinetics (III) , , Journal of Physical Chemistry A , 106 (38), 8945-8950 , 2002 , IF: 2.765
2001
Self-consistent solution of Dyson’s equation up to second order for atomic systems , , Journal of Chemical Physics , 115 (1), 15-25 , 2001
Short-range correlations in muclear matter using Green's functions within a discrete pole approximation , , Physics Letters B , 510 (1-4), 89-97 , 2001
Coherent Compton scattering on light nuclei in the Δ-resonance region , , Physical Review C , 65 (1), 014613 , 2001
Density Functional Calculations on Alanine-Derived Radicals: Influence of Molecular Environment on EPR Hyperfine Coupling Constants , , Journal of Physical Chemistry A , 105 (38), 8794–8804 , 2001 , IF: 2.630
v-representability of one-body density matrices , , Physical Review A , 64 (4), 042512 , 2001 , IF: 2.810
Improved lower bounds for the ground-state energy of many-body systems , , Physical Review A , 63, 062107 , 2001
Reply to "Comment on "Radiative proton-deuteron capture in a gauge invariant relativistic model" , , Physical Review C , 63 (1), 019802 , 2001
Ab Initio Study of Radical Reactions: Cyclization Pathways for the Butylbenzene Radical (II) , , Journal of Physical Chemistry A , 105 (32), 7713–7723 , 2001 , IF: 2.630
Ab Initio and Experimental Study on Thermally Degradable Polycarbonates: The Effect of Substituents on the Reaction Rates , , JACS (Journal of the American Chemical Society) , 123 (43), 10650–10657 , 2001 , IF: 6.079
2000
Ab initio study of radical addition reactions: Addition of a primary ethylbenzene radical to ethene (I) , , Journal of Physical Chemistry A , 104 (46), 10939–10950 , 2000 , IF: 2.754
1974
Comments on the effective M2 and E3 transition probabilities for the 1h11/2 single-quasiproton states , , Physical Review C , 10 (4), 1548-1550 , 1974
Non CMM publications (A1)
Radiative proton-deuteron capture in a gauge invariant relativistic model , , Physical Review C , 59 (4), 1890-1905 , 1999
Production of e+ e− pairs in proton-deuteron capture to 3He , , Physics Letters B , 441 (1-4), 17-26 , 1998
Center-of-mass effects on the quasihole spectroscopic factors in the 16O(e,e′p) reaction , , Physical Review C , 57 (5), 2308-2315 , 1998
Electroinduced two-nucleon knockout and correlations in nuclei , , Nuclear Physics A , 624 (4), 581-622 , 1997
Systematic study of Coulomb distortion effects in exclusive (e,e′p) reactions , , Physical Review C , 55 (4), 1982-1997 , 1997
Nucleon-nucleon correlations and the Coulomb Displacement Energy , , Heavy Ion Physics , 6 (1-4), 29-36 , 1997
Nuclear overlap functions determined by the asymptotic behavior of the one-body density matrix , , Physical Review C , 56 (3), 1398-1409 , 1997
Long-range correlations in finite nuclei: comparison of two self-consistent treatments , , Physics Letters B , 396, 7-14 , 1997
Natural orbitals, overlap functions, and mean-field orbitals in an exactly solvable A-body system , , Physical Review C , 53 (5), 2231-2242 , 1996
Reply to ‘‘Comment on ‘Multinucleon mechanisms in (γ,N) and (γ,NN) reactions’ ’’ , , Physical Review C , 54 (6), 3313-3314 , 1996
Single-particle properties in an exactly solvable $A$-body system , , Zeitschrift für Physik , 355 (2), 107-109 , 1996
Short-range correlations in (e,e′p) and (e,e′pp) reactions on complex nuclei , , Physics Letters B , 350 (1), 1-7 , 1995
Pion photoproduction through the Δ resonance region: relativistic versus non-relativistic unitary models , , Nuclear Physics A , 595 (2), 219-258 , 1995
Multinucleon mechanisms in (γ,N) and (γ,NN) reactions , , Physical Review C , 49 (5), 2704–2715 , 1994
On meson-exchange and Δ-isobar currents in the two-nucleon photoabsorption mechanism , , Nuclear Physics A , 580 (4), 551-576 , 1994
Effects of meson-exchange currents on the (e→,e’p) structure functions , , Physical Review C , 49 (5), 2695-2703 , 1994
Effects of the final-state interaction in (γ, pn) and (γ, pp) processes , , Nuclear Physics A , 568 (4), 828-854 , 1994
Two-nucleon knockout contributions to the 12C(e, e′p) reaction in the dip and Δ (1232) regions , , Physics Letters B , 333 (3-4), 310-315 , 1994
Absorption mechanisms in photon induced two-body knockout , , Physics Letters B , 316 (1), 17-22 , 1993
On the relationship between single-particle overlap functions, natural orbitals and the one-body density matrix for many-fermion systems , , Physics Letters B , 314 (3-4), 255-259 , 1993
Proton hole states in 208Pb, studied by means of a self-consistent solution of the second-order Dyson equation for single-particle propagators , , 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 , , Nuclear Physics A , 551 (2), 210-240 , 1993
Do proton-neutron pairs behave like quasideuterons in the photoabsorption process? , , Physics Letters B , 291 (3), 213-217 , 1992
Meson exchange currents and high-resolution (γ,p) reactions , , Physical Review C , 46 (3), R829-R832 , 1992
Self-consistent solution of the second-order Dyson equation for single-particle propagators, with application to the spectral functions of 48Ca , , Nuclear Physics A , 530 (2), 347-369 , 1991
Proton spectral functions for the hole states in 89Y using a self-consistent microscopic formalism , , Physics Letters B , 249 (2), 157-162 , 1990
Study of 116sn via neutron pickup and proton stripping reactions , , Nuclear Physics A , 510 (1), 70-92 , 1990
On the separation between the longitudinal and transverse strength in quasi-elastic (e, e′p) reactions , , Physics Letters B , 222 (2), 183-187 , 1989
Quasi-elastic 16O(e, e′ p) cross sections in a self-consistent microscopic model , , Physics Letters B , 216 (3-4), 252-256 , 1989
Coincidence 58Ni(e, e′pi) cross sections at moderate energy and momentum transfer , , Nuclear Physics A , 505 (3-4), 755-778 , 1989
(e, e' p) study of the continuum of 58Ni above the giant resonance re , , Physics Letters B , 228 (1), 31-36 , 1989
Equivalence of the spherical and deformed shell-model approach to intruder states , , 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 , , Nuclear Physics A , 503 (3-4), 694-722 , 1989
An RPA model for the description of one-nucleon emission processes and application to 16O(γ, N) reactions , , 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 , , Physical Review C , 36 (5), 1796-1806 , 1987
A shell-model description of 0+ intruder states in even-even nuclei , , Nuclear Physics A , 466 (2), 189-226 , 1987
Mixing Of The Ground Band And 2-Particle 4-Hole Intruder Band In Cd-110 , , Helvetica Physica Acta , 60 (3), 456-463 , 1987
A mean-field description of (γ, pi) cross sections at medium energies , , Physics Letters B , 194 (4), 453-458 , 1987
Rearrangement effects in shell-model calculations using density-dependent interactions , , 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) , , Physics Letters B , 166 (4), 372-378 , 1986
Charge density differences and the nulcear incompressibility , , Modern Physics Letters A (MPLA) , 01, 509 , 1986
A new prescription for determining particle-hole interactions near closed shells , , Physics Letters B , 176 (3-4), 255-259 , 1986
Mixed-symmetry states in the neutron-proton interacting boson model , , Nuclear Physics A , 438 (1), 41-77 , 1985
Multilevel description of the Rh isotopes in the interacting boson-fermion model , , Nuclear Physics A , 438 (1), 15-28 , 1985
High-spin states and the boson cutoff in rotational nuclei: Application to even-even Dy nuclei , , Physical Review C , 29 (4), 1428-1443 , 1984
The U(5) → O(6) transition in the U(612) supersymmetry scheme and its application to the odd-A Rh isotopes , , Physics Letters B , 149 (1-3), 26-30 , 1984
Interaction between neutron particle-hole and octupole core-coupled states in N = 83 nuclei , , Physics Letters B , 140 (3-4), 159-162 , 1984
Evidence for very large deformation in neutron deficient nuclei with Z≃40 , , Physical Review C , 29 (5), 1859-1871 , 1984
M1 transition strengths in the neutron-proton interacting boson model , , Physics Letters B , 144 (1-2), 1-4 , 1984
The level structure of 114Cd from (n, γ) and (d, p) studies , , Nuclear Physics A , 412 (1-2), 113-140 , 1984
An effective Skyrme-type interaction for nuclear structure calculations: (II). Excited-state properties , , Nuclear Physics A , 404 (2), 298-332 , 1983
Influence of 2p-2h ground state correlations on charge distributions of doubly-closed shell nuclei , , Physical Review C , 28 (4), 1791-1797 , 1983
An effective Skyrme-type interaction for nuclear structure calculations: (I). Ground-state properties , , 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 , , Nuclear Physics A , 401 (2), 269-302 , 1983
Nuclear temperature effects in the scission-point model of nuclear fission , , Physical Review C , 28 (4), 1640-1647 , 1983
High-spin states and the boson cutoff in rotational nuclei: Application to even-even Dy nuclei , , Physical Review C , 29 (4), 1428-1443 , 1983
Projected quasiparticles calculations in the heavy N=82 isotones , , Physical Review C , 26 (4), 1692-1700 , 1982
An extension of the interacting boson model and its application to the even-even Gd isotopes , , Nuclear Physics A , 380 (3), 383-409 , 1982
The hexadecapole degree of freedom in rotational nuclei , , Physics Letters B , 104 (1), 5-10 , 1981
Collective bands in doubly-even Sn nuclei: Energy spectra and electromagnetic decay properties , , Physical Review C , 23 (5), 2291-2304 , 1981
Collective bands in doubly-even Sn nuclei: Energy spectra and electromagnetic decay properties , , Physical Review C , 23 (5), 2291-2304 , 1981
Transition probabilities between the first excited state and the ground state in the N = 81 nuclei 139Ce, 141Nd, 143Sm and 145Gd , , Nuclear Physics A , 349 (3-4), 301-308 , 1980
Unified description of odd-mass In nuclei. III. Application to 119,121In , , 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 , , Nuclear Physics A , 324 (1), 141-159 , 1979
Possible evidence for deformed 7-/2 states in N = 29 nuclei , , Nuclear Physics A , 318 (3), 381-389 , 1979
Extended-Skyrme-force calculation: Theoretical description and application to Ca and Sn isotopes , , Physical Review C , 19 (5), 1983-2001 , 1979
Collective and noncollective excitations in odd-even N=83 nuclei , , Physical Review C , 19 (2), 498-505 , 1979
The extended Skyrme force versus realistic interactions: Application on 42Ca , , Physics Letters B , 83 (1), 9-14 , 1979
Study of isobaric analogue resonances in f-p shell nuclei: A unified-model description , , Nuclear Physics A , 303 (3), 313-332 , 1978
Unified description of odd-mass In nuclei. III. Application to 119,121In , , 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 , , Nuclear Physics A , 298 (1), 93-108 , 1978
The Jπ = 9/2+ bands in odd-mass Sb and I isotopes: Evidence for deformed states? , , Nuclear Physics A , 292 (1-2), 125-143 , 1977
Description of positive parity bands in odd-mass in isotopes , , Nuclear Physics A , 292 (1-2), 237-252 , 1977
Microscopic structure of nuclei from scattering through isobaric analogue resonances , , Physics Reports , 26 (6), 227-291 , 1976
Coexistence of spherical and deformed states near closed shells , , Physics Letters B , 64 (2), 135-139 , 1976
Equivalence of vibrational and rotational description of odd-mass In-isotopes , , Bulletin of the American Physical Society , 21 (8), 1003 , 1976
Antisymmetry in the three-nucleon-interaction matrix elements , , Physical Review C , 13 (4), 1664-1673 , 1976
Unified description of odd-mass In-nuclei , , Bulletin of the American Physical Society , 21 (8), 1002 , 1976
Coupling between collective and generalized neutron particle-hole excitations: Application to 142Nd , , Nuclear Physics A , 241 (2), 219-228 , 1975
On the systematics of the li13/2 single-particle level in the N=83 isotones , , Physics Letters B , 57 (5), 429-432 , 1975
Possible evidence for microsecond shape isomerism in Tl isotopes , , Nuclear Physics A , 241 (1), 135-143 , 1975
A phase-consistent derivation of the electromagnetic multipole operators , , Physica A , 80 (5), 465-489 , 1975
Nuclear structure of the heavyN=82 isotones:144Sm and146Gd , , Zeitschrift für Physik , 268 (1), 11-18 , 1974
Generalized neutron particle-hole states in an extended unified model , , Nuclear Physics A , 234 (1), 216-252 , 1974
Generalized neutron particle-hole states in an extended unified-model description , , Physics Letters B , 43 (1), 1–5 , 1973
Core polarization corrections to magnetic dipole moments and transitions , , Zeitschrift für Physik , 259 (1,) 37-44 , 1973
On the perturbation approach to the particle-vibration coupling model , , Annals of Physics , 78 (2), 467-495 , 1973
Isobaric analog resonance properties in a unified model calculation , , Physics Letters B , 38 (7), 467-470 , 1972
On the coexistence of quadrupole and octupole vibrations in 145Sm , , Nuclear Physics A , 196 (2), 303–311 , 1972
The Jπ=11-/2(2) isomeric state in the odd-protonN = 82 nuclei , , Physics Letters B , 41 (3), 267-270 , 1972
Shell-model calculations on the N=82 odd-proton nuclei (II) , , Nuclear Physics A , 167(3), 545–576 , 1971
On quasiparticle interactions in the spherical N = 82 doubly even nuclei , , Nuclear Physics A , 164 (1), 113–139 , 1971
On the nature of the isometric state in the doubly-even N = 82 nuclei , , Physics Letters B , 35(3), 211–213 , 1971
Shell-model calculations on the N=82 odd-proton nuclei (I) , , Nuclear Physics A , 144(3), 481–501 , 1970
A set of single-particle self-energies for the N=82 nuclei , , Physics Letters B , 29 (1969), 147-149 , 1969
A2 publications
2002
Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions , , Journal of Computational Methods in Sciences and Engineering , 2, 315 - 318 (from The Fourth European Conference on Computational Chemistry (EUCO-CC4)) , 2002
B publications
2017
A Theoretical Toolbox for a Better Catalytic Understanding , , Wiley-VCH , ISBN 978-3-527-339 , 2017
2014
Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach , , Springer [De Proft, Frank, Geerlings, Paul (Eds.)] , ISBN 9783642451485 , 2014
P1 publications
2015
Normal mode analysis of macromolecular systems with the mobile block Hessian method , , AIP Conference Proceedings , 1642 (2015), 559 , 2015
2008
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion , , Studies in Surface Science and Catalysis , 174, Part A, 741-744 , 2008
2007
Refinement of the supramolecular concept in methanol-to-olefin catalysis , , Studies in Surface Science and Catalysis , 170, 1668-1676 , 2007
2006
The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data , , LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES , Volume 7A-B, page 576 -+ , 2006
Miscellaneous
Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites” , , JOURNAL OF PHYSICAL CHEMISTRY C , 2017 , pubs.acs.org
2019
Invited talk
Unraveling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , , FlexMOF Symposium 2019 , Dresden, Germany , Tue, 03/12/2019 to Thu, 05/12/2019 2018
Invited talk
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , CECAM workshop: Multi-scale modelling of flexible and disordered porous materials , Paris, France , Mon, 11/06/2018 to Wed, 13/06/2018 2015
Keynote
Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights , , CHITEL2015 , Torino, Italy , Sun, 26/07/2015 to Fri, 31/07/2015 2014
Invited talk
Critical analysis of liquid structure models , , WATOC 2014 , Santiago de Chile, Chile , Sun, 05/10/2014 to Fri, 10/10/2014 Invited talk
Ab initio modeling for the design of TCO’s: structural properties , , The future of transparent conducting oxides , Hasselt, Belgium , Tue, 26/08/2014 Invited talk
Polonium in Accelerator Driven Systems: computer experiments meet lab experiments , , PSI-seminar , Villigen (Switzerland) , Fri, 09/05/2014 2013
Invited talk
Extended Hirshfeld: robust charges & accurate ESPs , , Visit Guillaume Maurin , Montpellier, France , Tue, 01/10/2013 to Thu, 03/10/2013 Invited talk
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order , , Visit Guillaume Maurin , Montpellier, France , Tue, 01/10/2013 to Sun, 03/11/2013 Invited talk
The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics , , 4th Annual Global Congress of Catalysis (GCC-2013) , Dalian, China , Sat, 29/06/2013 to Mon, 01/07/2013 Invited talk
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order , , Visit Konstantin Smirnov , Lille, France , Fri, 18/01/2013 2012
Invited talk
Finding candidate materials for the first wall of fusion reactors by an inverse strategy , , (presenting author S. Cottenier) MRS Fall Meeting , Boston, USA , Sun, 25/11/2012 to Fri, 30/11/2012 Invited talk
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order , , Visit Martin Müser , Jülich, Germany , Mon, 29/10/2012 to Tue, 30/10/2012 2005
Invited talk
Identification of radiation-induced radicals in crystalline sugars: comparing ab-initio calculations with magnetic resonance experiments , , , Invited stay in the group of Prof. G. Grampp, ESR and Photochemistry group, Technische Universität Graz, Austria , Tue, 13/12/2005 to Wed, 14/12/2005 2002
Invited talk
Kinetics of 1-hexene isomerization with methane sulphonic acid from first principles , , Eurokin meeting , Terneuzen, The Netherlands , Mon, 25/11/2002 2021
How Acidity Influences Light Olefin Diffusion in H-SAPO-34 Zeolites , , 8th Conference of the Federation of European Zeolite Associations (FEZA 2021) , Online , Mon, 05/07/2021 to Fri, 09/07/2021
2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , , 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 , , The Grey Group , Cambridge, United Kingdom , Tue, 20/08/2019
The crucial role of carbocations in zeolite catalyzed alkene cracking , , 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 , , 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 , , The Goodwin Group , Oxford, United Kingdom , Mon, 22/07/2019
Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , , UK Porous Materials Conference , Cardiff, United Kingdom , Mon, 01/07/2019 to Tue, 02/07/2019
Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential , , MMC , Oxford, United Kingdom , Tue, 04/06/2019
2018
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks , , 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 , , MOF2018 , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks , , Congrès français des MOFs , Paris, France , Wed, 16/05/2018 to Thu, 17/05/2018
Variational Hirshfeld Partitioning & Weak Interactions , , visit Fredy Manbey , Bristol, UK , Wed, 16/05/2018 to Thu, 17/05/2018
A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs , , docMOF Symposium , Raitenhaslach, Germany , Mon, 30/04/2018 to Wed, 02/05/2018
Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy , , From Electrons to Phase Transitions , Vienna, Austria , Wed, 04/04/2018 to Fri, 06/04/2018
Intermolecular interactions with coarse-grained electron densities , , Institute of Physical Chemistry seminar series, Department of Chemistry, University of Basel , Basel, Switzerland , Tue, 03/04/2018 to Thu, 05/04/2018
From electron densities to inter-molecular force felds , , ACS National Meeting , New Orleans, US , Sun, 18/03/2018 to Thu, 22/03/2018
Non-covalent force field expressed in terms of spherical density functions , , 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
2017
Non-covalent force feld expressed in terms of spherical density functons , , Visit Fritz-Haber-Insttut der Max-Planck-Gesellschaf, Theory Group , Berlin, Germany , Wed, 13/12/2017 to Fri, 15/12/2017
Thermodynamic Insight into Stimuli-Responsive Behavior of Soft Porous Crystals , , 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 , , EUROMAT 2017 , Thessaloníki, Greece , Thu, 21/09/2017
Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature , , 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 , , 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 , , 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 , , Thermodynamics 2017 , Edinburgh, UK , Wed, 06/09/2017
Analyzing the stability and reactivity of carbenium ion intermediates in H-ZSM-5 catalyzed octene cracking , , 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 , , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
The extraordinary amphoteric nature of defective UiO-66 in catalytic reactions , , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017
Active sites engineering in UiO-66 and their application in catalysis , , 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 , , XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017
First principle characterization of active sites on UiO-66 and their role in the catalysis of Fischer esterification , , 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 , , 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 , , DAMP , Montpellier, France , Thu, 17/11/2016
A theoretical study of reactive intermediates in H-ZSM-5 catalyzed alkene cracking , , 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. , , 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 , , Annual IAP Meeting IAP-PAI P7/05 , Liège, Belgium , Mon, 12/09/2016
Exploring the nature of active sites for catalysis in UiO-66 , , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA , Sun, 21/08/2016 to Thu, 25/08/2016
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 , , 252nd American Chemical Society (ACS) National Meeting , Philadelphia, PA, USA , Sun, 21/08/2016 to Thu, 25/08/2016
Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration , , DAMP , Montpellier, France , Mon, 18/07/2016
Constructing complete non-covalent force fields based on ab initio monomer densities , , Many-Body Interactions: From Quantum Mechanics to Force Fields , Telluride (CO), US , Tue, 12/07/2016 to Sat, 16/07/2016
Unraveling the nature of reactive intermediates in H-MFI catalyzed pentene cracking using molecular dynamics simulations , , 18th International Zeolite Conference (IZC18) , Rio de Janeiro, Brazil , Sun, 19/06/2016 to Fri, 24/06/2016
Constructing complete non-covalent force fields based on ab initio monomer densities , , Solvay Workshop - Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future , Brussels, Belgium , Tue, 05/04/2016 to Fri, 08/04/2016
Metal-organic frameworks under pressure: A thermodynamic exploration , , MolSim 2016: Understanding Molecular Simulations , Amsterdam, The Netherlands , Fri, 08/01/2016
2015
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights , , EUROMAT2015 , Warsaw, Poland , Sun, 20/09/2015 to Thu, 24/09/2015
Computational insight into the polymerization of conjugated electroluminescent polymer PPV: Diradical character of monomers and dimers , , 250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL) , Boston, MA, USA , Sun, 16/08/2015 to Thu, 20/08/2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , , ZMPC2015 , Sapporo, Japan , Sun, 28/06/2015 to Thu, 02/07/2015
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 , , IAP work meeting of WP2 “Supramolecular catalysis, photocatalysis and advanced separations" , Leuven, Belgium , Mon, 11/05/2015
Intentional creation of defects within UiO-66 metal-organic frameworks: a theoretical rationalization , , 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 , , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XV) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Au@UiO-66 : a base free oxidation catalyst , , 16th Netherlands' Catalysis and Chemistry Conference (NCCC-XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Molecular Dynamics Study of Butene Cracking Intermediates in H-ZSM-5 , , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , 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 , , IAP PL3 meeting , Mons, Belgium , Thu, 05/02/2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via Molecular Dynamics , , IAP, joint WP1/PL1 meeting , Mons, Belgium , Thu, 05/02/2015
The influence of proton mobility on the zeolite-catalyzed methanol conversion process , , 2nd Euro-Asia Zeolite Conference 2015 , Nice, France , Sun, 25/01/2015 to Wed, 28/01/2015
2014
Thermal Equilibration of Endiandric Acids and the [1,5] Sigmatropic Shift in Bicyclo[4.2.0]octa-2,4-dienes , , MOLCHEM2014 , Istanbul, Turkey , Fri, 19/12/2014
Activity and selectivity for the aldol condensation on UiO-66 versus UiO-66-NH2 , , Winter School for Theoretical Chemistry and Spectroscopy , Han-sur-Lesse, Belgium , Mon, 08/12/2014 to Fri, 12/12/2014
Modeling Electrostatic Penetration Effects with Atoms in Molecules , , Symposium on Molecular Electrostatic Potentials , Brussels, Belgium , Wed, 22/10/2014
Computational Study of the Reversible Opening and Closing of the COK-14 zeolite , , WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems , Concepción, Chili , Mon, 13/10/2014 to Tue, 14/10/2014
Au@UiO-66: a base free oxidation catalyst , , DZA2014 , Ghent, Belgium , O4 , Tue, 07/10/2014 to Fri, 07/11/2014
Molecular dynamics study of shape-selective diffusion in 8-ring acidic zeolites , , 6 th FEZA Conference 2014 , Leipzig, Germany , 105 , Mon, 08/09/2014 to Thu, 11/09/2014
Computational study of the reversible opening-closing of the COK-14 zeolite , , ACS Fall 2014 , San Francisco, USA , Sun, 10/08/2014 to Thu, 14/08/2014
Molecular dynamics kinetic study on the zeolite-catalyzed methanol conversion process , , 15th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-15) , London, United Kingdom , Mon, 30/06/2014 to Fri, 04/07/2014
QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal-Organic Frameworks from Ab Initio Input , , 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
Charge transfer in polarizable force fields: Importance of the electronic kinetic energy , , 247th ACS National Meeting & Exposition , Dallas, USA , COMP43 , Sun, 16/03/2014 to Thu, 20/03/2014
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability , , 247th National spring meeting of the American Chemical Society (ACS) , Dallas, TX, USA , Sun, 16/03/2014 to Thu, 20/03/2014
A theoretical assignment scale of aromatic and aliphatic MTO intermediates , , 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 , , 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 , , NCCC XV , Noordwijkerhout , 1 , Mon, 10/03/2014 to Wed, 12/03/2014
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 , , 12th Chemistry Conference for Young Scientists , Blankenberge, Belgium , Thu, 27/02/2014 to Fri, 28/02/2014
Modeling aldol condensations in UiO-66 type materials , , ChemCys , Blankenberge, Belgium , Thu, 27/02/2014 to Fri, 28/02/2014
ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order , , 11th Quantum Chemistry in Belgium Meeting , Namur, Belgium , - , Thu, 23/01/2014
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 , , 17th Sigma-Aldrich Organic Synthesis Meeting , Blankenberge, Belgium , Thu, 05/12/2013 to Fri, 06/12/2013
Kinetic and Mechanistic Study on the radical PPV polymerization via the Gilch route including diradical character of different monomers and dimers , , 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 , , XIth European Congress on Catalysis , Lyon - France , Sun, 01/09/2013 to Fri, 06/09/2013
Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , , Gordon Research Seminar Nanoporous Materials & Their Applications , Holderness, NH, USA , Sat, 10/08/2013 to Sun, 11/08/2013
Design of zeolite by inverse sigma transformation , , IZC17 , Moscow, Russia , p. 70 , Sun, 07/07/2013 to Fri, 12/07/2013
Design of enantioselective catalysts in MOF architectures: a combined computational and experimental approach , , 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 , , MACADEMIA Annual Meeting , Brussels, Belgium , Mon, 10/06/2013 to Tue, 11/06/2013
Theoretical thermochemistry of Po interacting with LBE and filter materials , , 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 , , TD-DFT Conference , Nantes, France , Tue, 23/04/2013 to Fri, 26/04/2013
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics , , XIVth Netherlands' Catalysis and Chemistry Conference (NCCC XIV)) , Noordwijkerhout, The Netherlands , p. 140 , Mon, 11/03/2013 to Wed, 13/03/2013
Derivation of generic force field terms & Applications to describe thermodynamics of nanoporous materials , , IAP P7/05 Platform 3 meeting , Namur, Belgium , Thu, 10/01/2013
2012
Theorethical thermochemistry of Po interacting with LBE and filter materials , , 11th International Workshop on Spallation Materials Technology , Gent, Belgium , Mon, 05/11/2012 to Fri, 09/11/2012
Bond Dissociation & Electronegativity Equalization , , 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 , , 17th ETSF Workshop on Electronic Excitations , Coimbra, Portugal , Tue, 02/10/2012 to Fri, 05/10/2012
Electronic modification and controlled defect introduction improve the catalytic activity of Zr-MOFs , , 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? , , 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 , , 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 , , 15th International Congress on Catalysis (ICC2012) , München, Germany , p. ** , Sun, 01/07/2012 to Fri, 06/07/2012
Effect of carbon fouling of cobalt surfaces on the reactivity of CO in Fischer-Tropsch synthesis , , 14th International Conference on Theoretical Aspects of Catalysis (ICTAC-14 - 2012) , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Identification of Carbonaceous Compounds in H-SAPO-34: a Combined TDDFT and In-situ Spectroscopy Study , , ICTAC-14 , Vlissingen, The Netherlands , p. 44-45 , Tue, 26/06/2012 to Sat, 30/06/2012
Valence Force Fields for Microporous Materials , , ICTAC-14 , Vlissingen, The Netherlands , p. 114-115 , Tue, 26/06/2012 to Sat, 30/06/2012
An REMD and QM/MM study into the sequence effect on asparagine deamidation , , Enhancing Organocatalysis by Joining Advanced Theorectical and Experimental Approches , Lugano, Zwitseland , p. 9-10 , Wed, 13/06/2012 to Fri, 15/06/2012
The role of Kohn-Sham response in polarizable force fields , , Current Status of Conceptual Density Functional Theory , Ghent, Belgium , Fri, 13/04/2012
ACKS2: atom-condensed Khon Sham DFT approximated to second order , , DFTM2012 , Ghent Univeristy, Het Pand, Ghent, Belgium , O11 , Sun, 01/04/2012 to Fri, 06/04/2012
Effect of the (n +1) residue on peptide deamidation , , ACS Spring 2012 National Meeting & Exposition , San Diego, USA , Sun, 25/03/2012 to Thu, 29/03/2012
Kinetic study on key reaction steps in methanol-to-olefin conversion: influence of catalyst topology , , 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 , , WOG meeting 'Fundamental and Applied Aspects of Density Functional Theory' , Ghent, Belgium , Fri, 28/10/2011
Investigation of Confinement Effects on Zeolite-Catalyzed Methylation Reactions , , 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 , , DN-NSM 2011 international workshop , Poitiers, France , p. 27 , Thu, 23/06/2011 to Sat, 25/06/2011
Molecular modeling of flavin ring plasticity: in-silico mutation of an Old Yellow Enzyme , , 2nd Belgian Biophysical Society Young Scientist Day , Ghent, Belgium , Tue, 31/05/2011
Kinetic study of methylation reactions in zeolites , , 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 , , ACS Spring 2011 National Meeting & Exposition , Anaheim, California, USA , 14-COMP , Sun, 27/03/2011 to Thu, 31/03/2011
Advanced normal mode analysis for multi-scale modeling , , ACS Spring 2011 National Meeting & Exposition , Anaheim, California, USA , Abstract COMP309 , Sun, 27/03/2011 to Thu, 31/03/2011
Modeling Lewis catalyzed reactions in Metal Organic Frameworks , , XIIth Netherlands' Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , p. 120 , Mon, 28/02/2011 to Wed, 02/03/2011
Growth of large aromatics in the H-ZSM-5 and H-SAPO-34 catalyst during methanol conversion: a combined DFT and experimental study , , XIIth Netherlands' Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , p. 119 , Mon, 28/02/2011 to Wed, 02/03/2011
2010
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian method , , 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 , , 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 , , 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 first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics , , Metal Organic Frameworks (MOF 2010) , Marseille, France , Sun, 05/09/2010 to Wed, 08/09/2010
Crystalline Fe under TPa pressures: simple or complex? , , 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
Ab initio study of the growth of fused bicyclic species within a zeolite-type catalyst: the influence of confinement and material composition , , IZC-IMMS 2010 , Sorrento, Italy , 691-692 , Sun, 04/07/2010 to Fri, 09/07/2010
The electronegativity equalization method and the split charge equilibration applied to organic systems: parameterization, validation and comparison , , Advances in the Implementation of Polarizable Force Fields for Molecular Simulations , Lausanne, Switzerland , Mon, 07/06/2010 to Wed, 09/06/2010
Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites , , IZC-IMMS 2010 , Napoli, Italy , p. 699-700 , Fri, 04/06/2010 to Wed, 09/06/2010
Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT (invited talk) , , The 11th International Workshop on Radiation Damage to DNA , Atlanta, Georgia, USA , Sat, 15/05/2010 to Wed, 19/05/2010
QM metadynamics study on asparagine deamidation in proteins , , ACS Spring 2010 National Meeting & Exposition , San Francisco, California, USA , Wed, 17/03/2010 to Thu, 25/03/2010
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , , 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 , , 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 , , The 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 , , Quantum Chemistry in Belgium 9th edition (QCB9) , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
2009
Elucidation of radiation-induced processes using DFT calculations , , 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 , , International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009) , Rhodos, Greece Tue, 29/09/2009 to Sun, 04/10/2009
4 pages
Thermally activated reactions of radiation-induced radicals in sugar single crystals: an electron magnetic resonance and DFT study , , 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
Growth of naphthalenic HP species: influence of the CHA topology from a molecular perspective , , InGAP NANOCAT Summerschool , Trondheim, Norway , Sun, 21/06/2009 to Fri, 26/06/2009
Radiation-induced radical formation in solid state sugars: a review of recent EMR and DFT results (Invited talk) , , 11th International Workshop on Electron Magnetic Resonance Of Disordered Systems (EMARDIS) , Sofia-Boyana, Bulgaria , Thu, 11/06/2009 to Thu, 18/06/2009
Elucidation of radiation-induced processes using DFT calculations , , 11th International Workshop on Electron Magnetic Resonance Of Disordered Systems (EMARDIS) , Sofia-Boyana, Bulgaria , Thu, 11/06/2009 to Wed, 17/06/2009
Deactivation of the catalyst during the MTO process from a molecular modeling perspective , , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Thu, 05/03/2009
2008
Identifying radiation-induced radicals and their formation mechanisms in sugars and sugar derivatives using DFT methods , , Symposium DFT in Chile and Flanders , VUB, Brussels , Fri, 28/11/2008
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) , , ERR 2008 congres (The 36th annual meeting of the European Radiation Research) , Tours, France , Mon, 01/09/2008 to Thu, 04/09/2008
On the development of a partial vibrational analysis within a QM/MM approach , , 3rd CMM 'Users Meet Developers' Workshop on QM/MM Simulations , Philadelphia, Pennsylvania, US , Thu, 21/08/2008 to Sat, 23/08/2008
The Formation of Trans-Fused Macrocycles from N(3),N’(3)-Polymethylenebishydantoins Using Second-Generation Grubbs’ Catalyst , , 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 , , 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 , , 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 , , 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 , , Thermodynamics 2007 , Rueil-Malmaison, France , Wed, 26/09/2007 to Fri, 28/09/2007
Nanoslab formation from MFI precursors with interacting TPAOH , , Advanced micro- and mesoporous materials , Varna, Bulgaria , Thu, 06/09/2007 to Sun, 09/09/2007
New force-field models for biporous zeolites with guest molecules , , 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 , , 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 , , 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 , , 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 , , 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 , , National Meeting of the Scientific Research Network(WOG) on Quantum Chemistry , Thu, 24/05/2007
Rationalization of the polymerization of acrylates , , 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
The methanol-to-olefin process from theoretical perspective , , 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 , , 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 , , 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 , , 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 , , 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 , , 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 , , 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 , , 3rd International conference on Foundations of Molecular Modeling and Simulation (FOMMS 2006) , Blaine, WA, USA , Sun, 09/07/2006 to Fri, 14/07/2006
On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts , , 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? , , 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 , , 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 , , Reactivity Symposium, Theoretical aspects of reactivity , Brussels (Belgium) , Wed, 05/04/2006 to Fri, 07/04/2006
2005
Understanding the failure of direct mechanisms in the zeolite-catalysed MTO process through ab initio calculations , , 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 , , 9th International workshop on Electron Magnetic Resonance of Disordered Systems (EMARDIS) , Sofia, Bulgaria , Wed, 08/06/2005 to Wed, 15/06/2005
Exploring the possibilities of organic-functionalized zeolites through ab initio calculations , , 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 , , School of Chemistry , University of Sydney, Australia , Wed, 09/02/2005
2004
Calculation of hydrocarbon bond dissociation energies in a computationally efficient way , , 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 , , 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 , , 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 , , 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 , , DFT2003 conference: "The applications of Density Functional Theory in Chemistry and Physics , Brussels (Belgium) , Sun, 07/09/2003 to Fri, 12/09/2003
2002
Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions , , 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 , , 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 , , 223rd ACS National Meeting , Orlando, Florida, US , Sun, 07/04/2002 to Thu, 11/04/2002
2001
Ab-initio static and dynamic molecular simulations on elementary radical reactions in the coke formation , , 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 study of some elementary radical reactions in the coke formation: Influence of internal rotations on the reaction rates , , DFT2001 , Vienna, Italy , Sun, 14/01/2001 to Wed, 17/01/2001
2019
Unravelling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft-Porous Crystals , , EUROMOF 2019 , Paris, France , Mon, 28/10/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , , ML4MS , Helsinki, Finland , Mon, 06/05/2019 to Fri, 10/05/2019
Unraveling the Thermodynamic Criteria for Size-Dependent Spontaneous Phase Separation in Soft Porous Crystals , , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , , MOFSIM , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019
Systematically identifying the collective variables describing phase transformations in flexible materials , , MOLSIM2019 , Amsterdam, Netherlands , Mon, 07/01/2019 to Fri, 18/01/2019
2018
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66 , , NCCC XIX , Noordwijkerhout,The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018
Unraveling the preferred reaction pathways in H-ZSM-5 catalyzed alkene cracking , , XIXth Netherlands' Catalysis and Chemistry Conference (NCCC XIX) , Noordwijkerhout, The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018
2017
Assessing the flexibility and loss of crystallinity in metal-organic frameworks from a thermodynamic point of view , , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017
Investigating the outstanding dynamic behavior of protons on UiO-66 defective sites , , EuroMOF 2017 , Delft, The Netherlands , Sun, 29/10/2017 to Wed, 01/11/2017
Remarkable flexible behavior of UiO-66 linkers during the dehydration process and the influence of the created active sites on the reaction mechanisms , , Euromof 2017 , Delft, The Netherlands , Sun, 29/10/2017 to Wed, 01/11/2017
On the nature and stability of butene cracking intermediates in H-ZSM-5 , , FEARS2017 , Ghent, Belgium , Wed, 15/02/2017
2016
Generation of active sites in UiO-66 with their application in catalysis , , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations , , MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, CA, USA , Mon, 12/09/2016
Molecular simulations elucidate the nature and stability of alkene cracking intermediates on H-ZSM-5 , , IAP Annual Meeting , Luik, Belgium , Mon, 12/09/2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity , , MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds , Long Beach, CA, USA , Mon, 12/09/2016
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity , , Theory and Applications of Computational Chemistry 2016 , Seattle, WA, USA , Wed, 31/08/2016
Ab initio computed AIM densities as the basis for complete non-covalent force fields , , 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
Catalytic role of UiO-66 and UiO-66-NH2 in Fischer esterification: a mechanistic study , , NCCC XVII , Noordwijkerhout, The Netherlands , Mon, 07/03/2016 to Wed, 09/03/2016
Extracting complete non-covalent force fields from ab initio computed electron densities , , Quantum Chemistry in Belgium 12 , Leuven, Belgium , Tue, 16/02/2016
Minimal Basis Iterative Stockholder (MBIS) Atoms-in-Molecules for Force-Field Development , , Quantum Chemistry in Belgium 12 , Leuven, Belgium , Tue, 16/02/2016
2015
Predicting sound in planetary inner cores using quantum physics , , VSC user day , Antwerp, Belgium , Mon, 30/11/2015
Active site genesis within UiO-66 type Metal-Organic Frameworks: a theoretical rationalization , , 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 , , 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 , , Euromat2015 , Warschau, Poland , Mon, 21/09/2015 to Wed, 23/09/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks , , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process , , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Minimal Basis Iterative Stockholder: a Concise and Reliable Representation of the Electron Density , , Annual IAP Meeting , Hasselt, Belgium , Fri, 11/09/2015
A comparison of barostats for the mechanical characterisation of MOFs , , 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
The vibrational fingerprint of the electronic excitation energy of molecular systems via molecular dynamics , , Next generation quantum based molecular dy-namics: challenges and perspectives , Bremen, Germany , Mon, 13/07/2015 to Fri, 17/07/2015
Static and dynamic study of alkene cracking intermediates in H-ZSM-5 , , 9th International Conference on Chemical Kinetics (ICCK 2015) , Ghent, Belgium , Sun, 28/06/2015 to Thu, 02/07/2015
Modeling breathing of Mil-53: from force fields to thermodynamic insights , , Flexibility and disorder in Metal-Organic Frameworks , Paris, France , Wed, 03/06/2015 to Fri, 05/06/2015
2014
Complete non-bonding force field derived from monomer electron densities , , 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 , , 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 , , Ab Initio Description of Iron and Steel 2014 , Ringberg, Germany , Sun, 26/10/2014 to Fri, 31/10/2014
Enhanced base catalytic activity of M2(BTC)(NO3)(DMF) via controlled structure modification , , DZA2014 , Ghent, Belgium , Tue, 07/10/2014
Theoretical study of aldol condensations on UiO-66 and UiO-66-NH2 , , DZA2014 , Ghent, Belgium , Tue, 07/10/2014
Combined theoretical and experimental study on the influence of catalyst acid strength on the zeolite-catalyzed methanol conversion process , , DZA14 meeting (Dutch Zeolite Association) , Gent, 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 , , Dutch Zeolite Association 2014, Ghent, Belgium , Ghent, Belgium , Tue, 07/10/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , , DZA14 meeting (Dutch Zeolite Association) , Ghent, Belgium , Tue, 07/10/2014
Computational Study of the Reversible Opening and Closing of the COK-14 zeolite , , 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 , , MOF2014 , Kobe, Japan , Sun, 28/09/2014 to Wed, 01/10/2014
New quasi-1D materials: DFT-study of breathing metal-organic frameworks , , IAP P7/05 Annual meeting 2014 , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
Theoretical study of aldol condensations on UiO-66 and UiO-66-NH2 , , IAP 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 , , IAP P7/05 , Louvain La Neuve, Belgium , Fri, 19/09/2014
Computational Study of the Reversible Opening-Closing of the COK-14 zeolite. , , IAP meeting , Louvain-La-Neuve , Fri, 19/09/2014
First-principle kinetic study of butene cracking on H-ZSM-5 , , 6th FEZA Conference 2014 , Leipzig, Germany , Mon, 08/09/2014 to Thu, 11/09/2014
Characterisation of aromatic and aliphatic MTO intermediates using theoretical excitation and emission spectra , , 6 th FEZA Conference 2014 , Leipzig, Germany , Mon, 08/09/2014 to Thu, 11/09/2014
PPV Polymerization via the Gilch Route: Effect of Diradical Character of Monomers and Dimers , , Promoting Female excellence in Theoretical and Computational Chemistry II , Oslo, Norway , Fri, 13/06/2014 to Mon, 16/06/2014
Extended Hirshfeld: Atomic charges that combine accurate electrostatics with transferability , , 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 , , Long time dynamics from short time simulations , Lugano, Switzerland , Wed, 12/03/2014 to Fri, 14/03/2014
Modeling aldol condensations in UiO-66 type materials , , 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 , , MolSim2014 , Amsterdam, The Netherlands , Mon, 06/01/2014 to Fri, 17/01/2014
2013
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV , , Structure-property relationships of molecular precursors to organic electronics , Lausanne, Switzerland , Tue, 22/10/2013 to Fri, 25/10/2013
Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Functionalized Metal-Organic Frameworks: MIL-47(V)+X : a computational investigation of its properties , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Detail insight in the catalytic activity of UiO-66 type materials , , 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 , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
QuickFF: a generally applicable methodology to quickly derive accurate force fields from ab initio input , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Vibrational fingerprint of spectroscopic properties , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
ACKS2: Atom-condensed Kohn-Sham DFT approximated to 2nd order , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Atom-Condensed Kohn Sham DFT approximated to second order , , DFT2013 , Durham, UK , Mon, 09/09/2013 to Wed, 13/11/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5 , , Molecular Kinetics 2013 , Berlin, Germany , Mon, 02/09/2013 to Thu, 05/09/2013
Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , , Gordon Research Conference Nanoporous Materials & Their Applications , Holderness, NH, USA , Sun, 11/08/2013 to Fri, 16/08/2013
Computational Rationalization of the Ring Transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams , , 44th IUPAC World Chemistry Congress , Istanbul, Turkey , Sun, 11/08/2013 to Fri, 16/08/2013
Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , , IZC17 , Moscow, Russia , Sun, 07/07/2013 to Fri, 12/07/2013
Computational Approach of the Inverse Sigma Transformation of Zeolites , , IZC17 , Moscow, Russia , Sun, 07/07/2013 to Fri, 12/07/2013
Unraveling the Reaction Mechanism of Methanol Conversion: the Synergy between Extended Cluster Models and Molecular Dynamics , , 23rd North American Catalysis Society Meeting (NAM23) , Louisville, Kentucky, USA , Sun, 02/06/2013 to Fri, 07/06/2013
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order , , GRC Meeting on Electron Distribution & Chemical Bonding , Les Diablerets, Switzerland , Sun, 02/06/2013 to Fri, 07/06/2013
Vibrational Fingerprint of Spectroscopic Properties , , TD-DFT , Nantes , Tue, 23/04/2013 to Fri, 26/04/2013
Materials for Energy: The Role of Computational Materials Design , , (presenting author K. Lejaeghere), Colloquium Physics and the Energy Challenge , Brussels, Belgium , Sat, 20/04/2013
Modelling the effect of linker substituents on reactions in MOFs , , Hybrid Materials , Sorrento, Italy , Sun, 03/03/2013 to Thu, 07/03/2013
Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment , , CUSO School - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations , Villars, Switzerland , Sun, 03/02/2013 to Fri, 08/02/2013
Zeolite-Catalyzed Reactions: Insight by Means of Molecular Dynamics Simulations , , CECAM Workshop - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations , Villars, Switzerland , Sun, 03/02/2013 to Fri, 08/02/2013
DFT calculations on Aziridines within the supermolecule approach , , MolSim-2013 , Amsterdam, The Netherlands , Mon, 07/01/2013 to Fri, 18/01/2013
2012
Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan , , New insights on metals under extreme conditions , Paris, France , Thu, 13/12/2012 to Sat, 15/12/2012
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points , , MOF2012 , Edinburgh UK , Sun, 16/09/2012 to Wed, 19/09/2012
Synthesis, characterization, adsorption and catalytic properties of an amino functionalized Metal-Organic Framework: NH2-MIL-47 , , MOF2012 , Edinburgh UK , Sun, 16/09/2012 to Wed, 19/09/2012
Ab initio parametrised force field for the flexible Metal-Organic Framework MIL-53(Al) , , MOF2012 , Edinburgh, United Kingdom , Sun, 16/09/2012 to Wed, 19/09/2012
A new series of V IV based metal-organic frameworks having framework flexibility and high CO2 adsorption capacity , , MOF2012 , Edinburgh UK , Sun, 16/09/2012 to Wed, 19/09/2012
A new approach towards basic metal-organic frameworks , , MOF2012 , Edinburgh, UK , Sun, 16/09/2012 to Wed, 19/09/2012
Crystal structure prediction for iron as inner core material in the Earth and exoplanets , , 19th wien2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
Crystal structure prediction for supersaturated Al-doped ZnO: the case of Zn3Al2O6 , , 19th wien2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
Pragmatic band gap calculations as a sieve for experimental tabulations , , 19th wien2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
DFT calculations on Aziridines within the supermolecule approach , , Theory and Applications of Comoutational Chemistry (TACC-2012) , Pavia, Italy , Sun, 02/09/2012 to Fri, 07/09/2012
Computation of chemical kinetics: Olefin producing reaction routes during Methanol conversion as a case study , , Theory and Applications of Computational Chemistry (TACC-2012) , Pavia, Italy , Sun, 02/09/2012 to Fri, 07/09/2012
Selective Transformation of 2-Bromomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines , , BOSS XIII - Belgian Organic Synthesis Symposium , KU Leuven Belgium , Sun, 15/07/2012 to Fri, 20/07/2012
Trans effect: withdrawing electrons from the reactive region , , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility , , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Ab initio study on the active olefin producing reaction cycles during methanol conversion in H-SAPO-34 , , 14th Int. Conference of Theoretical Aspects of Catalysis (ICTAC-14) , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Selectivity prediction for the citronellal cyclization on Cu3BTC2: a comparison between extended cluster and periodic calculations , , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Thermodynamics of "breathing" of metal-organic frameworks: free energy model for adsorption induced transitions , , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Mechanistic investigation of the enantioselective titaniumtartrate catalyst , , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Kinetic study on the effects of zeolite topology on methylation reactions in the methanol-to-olefins process , , ICTAC-14 , Vlissingen, The Netherlands , Tue, 26/06/2012 to Sat, 30/06/2012
Selectivity prediction: making the comparison between extended cluster and periodic calculations , , ICAMM 2012 & VASP Workshop , Nantes, France , Mon, 11/06/2012 to Fri, 15/06/2012
Structural trends and band gaps within the Al-Zn-O system , , ICAMM 2012 & VASP Workshop , Nantes, France , Mon, 11/06/2012 to Sat, 16/06/2012
Using density functional theory for estimating force field parameters , , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Improving spin-(other)-orbit contributions to the g-tensor in a periodic DFT approach , , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Free energy profile of "breathing" flexible porous frameworks , , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Trans effect: withdrawing electrons from the reactive region , , DFTM2012 , Ghent University, Het Pand, Ghent, Belgium , Sun, 01/04/2012 to Fri, 06/04/2012
Molecular modeling of the Enantioselective titaniumtartrate catalyst , , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2012 to Wed, 07/03/2012
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis , , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2012 to Wed, 07/03/2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study , , XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2012 to Wed, 07/03/2012
Computational Study on the Formation of N-spiro bis-Aziridinium Ions and Their Nucleophile-induced Ring Opening Reactions , , QCB10 , Brussels, Belgium , Fri, 10/02/2012
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis , , MolSim2012 , Amsterdam , Mon, 09/01/2012 to Fri, 20/01/2012
Active olefin producing reaction cycles during methanol conversion in H-SAPO-34: an ab initio study , , MOLSIM 2012 - Understanding Molecular Simulations , Amsterdam, the Netherlands , Mon, 09/01/2012 to Fri, 20/01/2012
Molecular modeling of the Enantioselective titaniumtartrate catalyst , , MolSim 2012 , Amsterdam, NL , Mon, 09/01/2012 to Fri, 20/01/2012
2011
Selective Transformation of 2-Halomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines , , 15th Sigma-Aldrich Organic Synthesis Meeting , Spa, Belgium , Thu, 01/12/2011 to Fri, 02/12/2011
Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines , , 15th Sigma-Aldrich Organic Synthesis Meeting , Spa, Belgium , Thu, 01/12/2011 to Fri, 02/12/2011
Introducing BSSE as an extra energy term in molecular dynamics , , IAP Annual Meeting , Leuven, Belgium , Mon, 21/11/2011 to Tue, 22/11/2011
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV , , Belgium Science Policy (Belspo)–Annual Meeting for Interuniversity Attraction Poles (IUAP) , Leuven, Belgium , Mon, 21/11/2011 to Tue, 22/11/2011
Selectivity prediction for the citronellal cyclization on various catalysts , , IAP Annual Meeting , Leuven, Belgium , Mon, 21/11/2011 to Tue, 22/11/2011
Electronic effects of ligand substitution on Lewis acid catalysis with metal-organic frameworks , , IAP Annual Meeting , Leuven, Belgium , Mon, 21/11/2011 to Tue, 22/11/2011
Peptide Deamidation: Effect of Neighboring Residues , , Conference on Molecular Simulations in Biosystems and Material Science (SimBioMa) , Konstanz, Germany , Wed, 28/09/2011 to Sat, 01/10/2011
Deamidation of Peptides: Succinimide Hydrolysis Pathways , , CPMD 2011 , Barcelona, Spain , Mon, 05/09/2011 to Fri, 09/09/2011
Reactivity of Three-membered Heterocyclic Rings with respect to Sodium Methoxide , , 14th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Athens, Greece , Mon, 29/08/2011 to Fri, 02/09/2011
Monte carlo simulations to understand "breathing" phenomenon of metal organic Frameworks , , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Sun, 17/07/2011 to Fri, 22/07/2011
Competitive Pathways For Peptide Deamidation , , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Sun, 17/07/2011 to Fri, 22/07/2011
Modeling Ring-chain-ring Tautomerization of N-(o-aryl)-4-Hydroxy-2-oxazolidinone Derivatives , , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Sun, 17/07/2011 to Fri, 22/07/2011
Ab initio study on the deactivation of zeolite and zeotype catalysts during the MTO process , , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
Effect of linker substituents on the epoxidation performance of V-MIL-47 , , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47 , , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
A theoretical and experimental spectroscopy study on methanol conversion over H-SAPO-34 , , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
Molecular modeling of enantioselective catalysis in chiral MOFs , , 5th Int. FEZA Conference , Valencia, Spain , Sun, 03/07/2011 to Thu, 07/07/2011
Influence of protein environment on the EPR properties of flavine radicals: a QM/MM study , , 5th symposium on Theoretical Biophysics (TheoBio 2011) , Madeira, Portugal , Wed, 08/06/2011 to Sun, 12/06/2011
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , , Umicore Scientific Awards Ceremony , Brussels, Belgium , Thu, 31/03/2011
Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47 , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
Molecular modeling of enantioselective catalysis in chiral MOFs , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
First principle study on the kinetics of zeolite-catalyzed methylation reactions , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
Modelling citronellal cyclization in Cu3(BTC)2 , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
Ab initio study on the deactivation of an H-SSZ-13 and H-SAPO-34 catalyst during the MTO process , , XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII) , Noordwijkerhout, The Netherlands , Mon, 28/02/2011 to Wed, 02/03/2011
Predicting breathing with MOFs with Monte Carlo simulations , , 2011 Mini Stat Mech Meeting , Berkeley, California, US , Fri, 14/01/2011 to Sun, 16/01/2011
2010
Insight into zeolite nanogrowth through the analysis of vibrational spectra in terms of internal coordinates , , FirW PhD symposium 2010 , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 01/12/2010
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: the Fe-Mo system , , FirW PhD symposium 2010 , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 01/12/2010
Modeling citronellal cyclization in Cu3BTC2 and UiO-66 , , IAP FS2 6/27 Annual Network Meeting , Brussels, Belgium , Mon, 29/11/2010 to Tue, 30/11/2010
Crystalline Fe under TPa pressures: simple or complex? , , Ab initio modelling of iron and steel (ADIS) 2010, 468th Wilhelm und Else Heraeus-Seminar , Ringberg Castle, Tegernsee, Germany , Sun, 24/10/2010 to Fri, 29/10/2010
Crystalline Fe under TPa pressures: simple or complex? , , Psi-k Conference , Berlin, Germany , Sun, 12/09/2010 to Thu, 16/09/2010
How does alkene epoxidation with TBHP occur in MIL-47? , , MOF2010 conference , Marseille, France , Sun, 05/09/2010 to Wed, 08/09/2010
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics , , MOF2010 conference , Marseille, France , Sun, 05/09/2010 to Wed, 08/09/2010
The catalytic performance of MIL-47 in the liquid phase oxidation of cyclohexene , , MOF2010 conference , Marseille, France , Sun, 05/09/2010 to Wed, 08/09/2010
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian , , Gordon Research Conference - Computational Chemistry , Les Diablerets, Switzerland , Sun, 29/08/2010 to Fri, 03/09/2010
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , , CAMD Summer School 2010 , Lyngby, Denmark , Sat, 14/08/2010 to Fri, 20/08/2010
Assessment of a computationally efficient protocol for the study of adsorption complexes in zeolites , , IZC16 & IMMS7 , Sorrento, Italy , Sun, 04/07/2010 to Fri, 09/07/2010
Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study , , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , Wed, 30/06/2010 to Sat, 03/07/2010
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , Wed, 30/06/2010 to Sat, 03/07/2010
QM Metadynamics Study on Succinimide Hydrolysis , , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , Wed, 30/06/2010 to Sat, 03/07/2010
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG) , , OCAS PhD Day , Zelzate, Belgium , Thu, 10/06/2010
Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites , , Frontiers of Chemistry (P042) , Paris, France , Fri, 21/05/2010
Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT , , The 11th International Workshop on Radiation Damage to DNA , Atlanta, Georgia, USA , Sat, 15/05/2010 to Wed, 19/05/2010
Theoretical study of adsorption complexes in H-ZSM-5 , , XIth Netherlands' Catalysis and Chemistry Conference (NCCC XI) , Noordwijkerhout, The Netherlands , Mon, 01/03/2010 to Wed, 03/03/2010
Theoretical validation of a fully functional route to both ethene and propene formation for MTO conversion in H-ZSM-5 , , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective , , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method , , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
Which role do excited states play in radiation damage to organic solid-state compounds? , , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
Modelling of Lewis-Acid Catalyzed Ring Opening of Oxanorbornenes in the Synthesis of Azaheterocyclic Phosphonates , , Quantum Chemistry in Belgium 9th edition , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
2009
DFT insight into the mechanism towards the synthesis of the conjugated electroluminescent polymer PPV , , IAP-PAI P6/27 Annual Meeting , Leuven, Belgium , Mon, 14/12/2009 to Tue, 15/12/2009
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices , , Comp.Chemistry Summer School , Essen, Germany , Tue, 22/09/2009 to Fri, 25/09/2009
Ab-initio study of Cr(CN)6 centers in NaCl crystals , , Comp.Chemistry Summer School , Essen, Germany , Tue, 22/09/2009 to Fri, 25/09/2009
Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool in methanol-to-olefin conversion , , International Symposium on Relations between Homogeneous and Heterogeneous Catalysis XIV , Stockholm, Sweden , Sun, 13/09/2009 to Fri, 18/09/2009
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices , , 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
QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT09) , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT09) , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
Theoretical identification of the interactions between the zeolite framework and the hydrocarbon pool in methanol-to-olefin conversion , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
Combined Electron Magnetic Resonance and Density Functional Theory Study of Thermally Induced Free Radical Reactions in Fructose and Trehalose Single Crystals , , European conference on the spectroscopy of biological molecules , Palermo, Italy , Fri, 28/08/2009 to Wed, 02/09/2009
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method , , 7th Canadian Computational Chemistry Conference , Halifax, Canada , Mon, 20/07/2009 to Fri, 24/07/2009
Cleavage of the Oxanorbornene Oxygen Bridge with Lewis Acids: Computation and Experiment , , 13th ICQC congres , Helsinki, Finland , Mon, 22/06/2009 to Sat, 27/06/2009
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations , , 13th ICQC congres , Helsinki, Finland , Mon, 22/06/2009 to Sat, 27/06/2009
Adsorption behaviour of xylene isomers in MIL-47 from a theoretical perspective , , inGAP NANOCAT Summerschool 2009 , Trondheim, Norway , Sun, 21/06/2009 to Fri, 26/06/2009
Growth of naphthalenic HP species: influence of the CHA topology from a molecular modeling perspective , , inGAP NANOCAT Summerschool 2009 , Trondheim, Norway , Sun, 21/06/2009 to Fri, 26/06/2009
Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents , , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Wed, 04/03/2009
The adsorption behavior of xylene isomers in MIL-47 from a theoretical perspective , , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Wed, 04/03/2009
Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke? , , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Wed, 04/03/2009
Theoretical verification of the alkene hydrocarbon pool cycle for MTO conversion in ZSM-5 , , Xth Netherlands' Catalysis and Chemistry Conference (NCCC X) , Noordwijkerhout, The Netherlands , Mon, 02/03/2009 to Wed, 04/03/2009
An efficient approach for the calculation of frequencies in macromolecules , , MolSim 2009 course , Universiteit Amsterdam, The Netherlands , Mon, 05/01/2009 to Fri, 16/01/2009
2008
A combined experimental and theoretical investigation of the stereoselectivity in the synthesis of azahetrocyclic phosphonates , , 12th Sigma-Aldrich Organic Synthesis Meeting , Spa, Belgium , Thu, 04/12/2008 to Fri, 05/12/2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites , , Annual meeting of the Dutch Zeolite Association , Brussels, Belgium , Fri, 31/10/2008
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion , , Annual meeting of the Dutch Zeolite Association , Brussels, Belgium , Fri, 31/10/2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites , , 4th International FEZA Conference , Paris, France , Tue, 02/09/2008 to Sat, 06/09/2008
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion , , 4th International FEZA Conference , Paris, France , Tue, 02/09/2008 to Sat, 06/09/2008
Use of ring-closing metathesis to form trans-fused macrocyclic bis(hydantoins): synthesis and theory , , 11th Belgian Organic Synthesis Symposium (BOSS XI) , Ghent University, Ghent, Belgium , Sun, 13/07/2008 to Fri, 18/07/2008
Radicals induced in sucrose single crystals by X-irradiation: unravelling radical formation mechanisms using EMR experiments and DFT calculations , , Radiation Chemistry Conference , Waterville Valley, NH, US , Sun, 06/07/2008 to Fri, 11/07/2008
Combined Electron Magnetic Resonance and Density Functional Theory Study of intermediate radicals in X-irradiated beta-D-Fructose single crystals , , Euromar 2008, Magnetic Resonance Conference , St.Petersburg, Russia , Sun, 06/07/2008 to Fri, 11/07/2008
Elucidation of radiation induced processes in alanine using DFT calculations , , Radiation Chemistry Conference , Waterville Valley, NH, US , Sun, 06/07/2008 to Fri, 11/07/2008
Schonland ambiguity in the determination of A tensors from angular dependence of ENDOR spectra: application to the stable T1 radical in sucrose single crystals , , Benelux EPR 2008 , Leuven (Heverlee), Belgium , Fri, 16/05/2008
The Formation of Trans-Fused Macrocycles from N(3),N’(3)-Polymethylenebishydantoins Using Ring-Closing Metathesis , , VJC Vlaams Jongerencongres voor de Chemie , UA, Antwerp, Belgium , Tue, 08/04/2008
Normal modes in partially optimized molecular systems , , SimBioMa 2008 , Konstanz, Germany , Wed, 02/04/2008 to Sat, 05/04/2008
Searching for an ideal source of methyl groups for olefin synthesis in an MTO-like setting , , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
Theoretical investigation of silica nanoparticles in zeolite aggregation , , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
The Formation of Trans-Fused Macrocycles from N(3),N’(3)-Polymethylenebishydantoins Using Second-Generation Grubbs’ Catalyst , , IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX) , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites , , IXth Netherlands' Catalysis and Chemistry Conference , Noordwijkerhout, The Netherlands , Mon, 03/03/2008 to Wed, 05/03/2008
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach , , QCB8 , Hasselt, Belgium , Fri, 08/02/2008
2007
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 05/12/2007
Normal modes in partially optimized molecular systems , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Wed, 05/12/2007
Molecular modeling in homogeneous and heterogeneous catalysis , , Umicore network event , Ghent, Belgium , Thu, 20/09/2007
Impact of temperature and molecular envirionment on simulated EPR properties of a solid-state glycine radical , , DFT2007 , Amsterdam, the Netherlands , Sun, 26/08/2007 to Thu, 30/08/2007
First-principles molecular dynamics calculations of EPR parameters with the Gaussian and augmented-plane-wave method , , DFT2007 , Amsterdam, the Netherlands , Sun, 26/08/2007 to Thu, 30/08/2007
Electrophilicity and Nucleophilicity Index for Radicals , , DFT2007 , Amsterdam, the Netherlands , Sun, 26/08/2007 to Thu, 30/08/2007
Modeling of PAH growth: hydrogen abstraction reactions leading to phenyl and benzyl radicals , , DFT2007 , Amsterdam, the Netherlands , Sun, 26/08/2007 to Thu, 30/08/2007
Normal modes in partially optimized molecular systems , , Molecular Quantum Mechanics Conference , Budapest, Hungary , Tue, 29/05/2007 to Sun, 03/06/2007
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Tue, 24/04/2007
How do X-rays damage sugars on the molecular level ? A model study for radiation damage to the DNA sugar units , , Doctoral Symposium , Ghent Univeristy, Faculty of Engineering, Ghent, Belgium , Tue, 24/04/2007
Impact of temperature and molecular environment on simulated EPR properties of a solid-state glycine radical , , Progress in ab initio modelling of biomolecules: towards computational spectroscopy , Rome, Italy , Mon, 02/04/2007 to Wed, 04/04/2007
Electron Magnetic Resonance Study of Stable Radicals in X-Irradiated Beta-D-Fructose Single Crystals , , Electron Magnetic Resonance Study of Stable Radicals in X-Irradiated Beta-D-Fructose Single Crystals , Oxford, UK , Sun, 25/03/2007 to Thu, 29/03/2007
From gem-methylation to olefin elimination in the MTO process , , VIIIth Netherlands' Catalysis and Chemistry Conference (NCCC VIII) , Noordwijkerhout, The Netherlands , Mon, 05/03/2007 to Wed, 07/03/2007
2015
Normal mode analysis of macromolecular systems with the mobile block Hessian method , , AIP Conference Proceedings , 1642 (2015), 559 , 2015
2008
Recent theoretical insights into the role of the zeolite framework on methanol-to-olefin conversion , , Studies in Surface Science and Catalysis , 174, Part A, 741-744 , 2008
2007
Refinement of the supramolecular concept in methanol-to-olefin catalysis , , Studies in Surface Science and Catalysis , 170, 1668-1676 , 2007
2006
The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data , , LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES , Volume 7A-B, page 576 -+ , 2006
2005
Identification of radiation-induced radicals in crystalline sugars : confronting ab-initio calculations with magnetic resonance experiments , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
An extended hindered rotor model involving Coriolis and vibrational-rotational coupling , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
Coupling of electrons to RPA excitations in atoms , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
First-principles calculation of EPR parameters in extended periodic systems , , DFT2005 / Physicalia Magazine 28, 165-181 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
Ab initio investigation of chalcogen doped alkali halides , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
A new class of density functionals, based on the energy-dependence of the electronic self-energy , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
Extensive DFT study on the failure of direct mechanisms in the zeolite-catalyzed MTO process , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
First-principles calculation of EPR parameters in extended periodic systems , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
An Evaluation of the Level of Theory on DFT-based Reactivity Descriptors , , DFT2005 , Geneva, Switzerland , Sun, 11/09/2005 to Thu, 15/09/2005
An Evaluation of the Influence of the Level of Theory on DFT-based Reactivity Descriptors , , Reactivity Symposium, Theoretical aspects of reactivity , Brussels, Belgium , Tue, 05/04/2005 to Thu, 07/04/2005
DFT inverstigation of alkoxide versus alkylammonium formation in amine-substituted zeolites , , VIth Netherlands' Catalysis and Chemistry Conference (NCCC VI) , Noordwijkerhout, The Netherlands , Mon, 07/03/2005 to Wed, 09/03/2005
Zeobuilder: an extensible GUI-toolkit with building algortihms for the construction of hierachical zeolite models , , VIth Netherlands' Catalysis and Chemistry Conference (NCCC VI) , Noordwijkerhout, The Netherlands , Mon, 07/03/2005 to Wed, 09/03/2005
2004
Modeling elementary reactions in coke formation from first principles , , 228th Meeting of the American Chemical Society , Philadelphia, Pennsylvania, US , Sun, 22/08/2004 to Thu, 26/08/2004
Ab initio study on the chemical properties and possible applications of amine-functionalized zeolites , , Mu-TheoChem, Modelling and Understanding in Theoretical Chemistry , Lucca, Italy , Sun, 01/08/2004 to Wed, 04/08/2004
Ab-initio investigation of X- (X = O, S, Se) ions in alkali halide lattices , , Molecular Quantum Mechanics conference : The No Nonsense Path to Progress , Cambridge, UK , Sat, 24/07/2004 to Thu, 29/07/2004
A Closer Look at Chemical Reactivity and Reaction Mechanisms using DFT-based Reactivity Indices , , 15th Canadian Symposium of Theoretical Chemistry (CSTC) , Quebec, Canada , Sat, 10/07/2004 to Wed, 14/07/2004
Ab-initio investigation of X- (X = O, S, Se) ions in alkali halide lattices , , Twelfth Meeting Of the Benelux EPR Society , Antwerp, Belgium , Fri, 23/04/2004
2006
Theoretical study on elementary reactions in the methanol-to-olefin process , , 2006 AIChE annual meeting , San Francisco, California, USA , Sun, 12/11/2006 to Fri, 17/11/2006
Formation of Structural Defects in Poly(Vinyl Chloride): a Microscopic Investigation , , International Symposium on Radical Polymerization: Kinetics and Mechanism , Il Ciocco (Lucca) Tuscany, Italy , Sun, 03/09/2006 to Fri, 08/09/2006
Ab Initio Rate Coefficients for H-abstraction reactions , , FOMMS (Foundations of Molecular Modeling and Simulation) , Semiahmoo Resort, US , Sun, 09/07/2006 to Fri, 14/07/2006
The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data , , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process , , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
Theoretical study on the effect of methylene functionalization in zeolites , , 11th International Conference on Theoretical Aspects of Catalysis , Berlin, Germany , Sun, 11/06/2006 to Wed, 14/06/2006
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process , , Chemical Reactivity , Brussels, Belgium , Wed, 05/04/2006 to Fri, 07/04/2006
Ab initio Study of Polymer Propagation Reactions , , Chemical Reactivity , Brussels, Belgium , Wed, 05/04/2006 to Fri, 07/04/2006
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process , , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2006 to Wed, 08/03/2006
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process , , VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2006 to Wed, 08/03/2006
Identification of radiation-induced radicals in crystalline sugars: comparing ab-initio calculations with magnetic resonance experiments , , Quantum Chemistry in Belgium VII , Mons, Belgium , Fri, 27/01/2006