C1, C3 (posters, talks & invited talks)

Keynote / Plenary / Invited talks

2017

Keynote

Towards a molecular level understanding of metal-organic frameworks, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Molecular Modeling in Methanol to Olefins reaction, V. Van Speybroeck, Europacat 2017, Florence, Italy, Sun, 27/08/2017 to Thu, 31/08/2017

Invited talk

The Delta project: current status and future directions, K. Lejaeghere, S. Cottenier, the Delta collaboration, Abidev 2017, Fréjus, France, Tue, 09/05/2017 to Fri, 12/05/2017
Richardson-Gaudin models and topological superconductivity, P. Claeys, S. De Baerdemacker, D. Van Neck, Q-Top: Quantum and Topological Matter meeting, Leiden University, The Netherlands, Fri, 03/02/2017

2016

First priniciples simulations of complex catalytic transformations in nanoporous materials, V. Van Speybroeck, UK Catalysis Hub Winter Cofernence, Harwell Campus, United Kingdom, Tue, 06/12/2016 to Wed, 07/12/2016
Richardson-Gaudin models: What can we learn from (breaking) symmetry?, P. Claeys, S. De Baerdemacker, D. Van Neck, Institute of Physics, Amsterdam, The Netherlands, Wed, 23/11/2016
Research at the Center for Molecular Modeling, K. De Wispelaere, ExxonMobil European R&D Days 2016, Brussels, Belgium, Mon, 14/11/2016 to Thu, 17/11/2016
First principle modeling of catalysis and materials at the nanoscale, V. Van Speybroeck, Chemical Research in Flanders Symposium, Blankenberge, Mon, 24/10/2016 to Wed, 26/10/2016
Richardson-Gaudin models: What can we learn from (breaking) symmetry?, P. Claeys, S. De Baerdemacker, D. Van Neck, Institut de Recherche en Mathématique et Physique, Louvain-la-Neuve, Belgium, Wed, 12/10/2016
Orthogonal band gap engineering of UiO-66 frameworks through active control of defects, K. Lejaeghere, A. De Vos, K. Hendrickx, S.M.J. Rogge, P. Van der Voort, V. Van Speybroeck, EMN Meeting 2016 on Active Matter, Las Vegas, NV, USA, Mon, 10/10/2016 to Fri, 14/10/2016
Density-functional theory and experiment: a match made in heaven or in hell?, K. Lejaeghere, V. Van Speybroeck, L. Vanduyfhuys, T. Verstraelen, the Delta collaboration, S. Cottenier, EMN Meeting 2016 on Computation and Theory, Las Vegas, NV, USA, Mon, 10/10/2016 to Fri, 14/10/2016
Everything you need to remember about density-functional theory and its reliability, S. Cottenier, ViCoM Young Researchers Meeting 2016, Vienna, Austria, Thu, 22/09/2016 to Fri, 23/09/2016
Molecular level insights into the MTO process from advanced molecular dynamics simulations, K. De Wispelaere, Visit to State Key Laboratory of Coal Conversion , Taiyuan, China, Tue, 12/07/2016 to Fri, 15/07/2016
Recent advances in the elucidation of the methanol conversion mechanism: molecular simulations lead the way, K. De Wispelaere, Post-symposium on Catalysis for Syngas and Methanol Conversion (PSCSMC-2016) of the 16th International Congress on Catalysis (ICC), Beijing, China, Sat, 09/07/2016 to Mon, 11/07/2016
Error overload? Dealing with DFT uncertainty, K. Lejaeghere, visit to the group of Prof. Jörg Neugebauer at MPIE Düsseldorf, Düsseldorf, Germany, Tue, 14/06/2016
First principle modeling of complex chemical transformations in zeolites and metal-organic frameworks, V. Van Speybroeck, French Conference on Catalysis (FCCat1), Frejus, France, Mon, 23/05/2016 to Fri, 27/05/2016
Density matrix embedding theory: accurate reaction paths and a second-quantized formulation for the local density of states, S. Wouters, G. K.-L. Chan, ACS - Division of Computers in Chemistry, San Diego, USA, Sun, 13/03/2016 to Thu, 17/03/2016
Quality Control: Has Your DFT Code Been Δ-approved?, K. Lejaeghere, V. Van Speybroeck, W. Poelmans, S. Cottenier, 2016 TMS Annual Meeting & Exhibition, Nashville, TN, USA, Sun, 14/02/2016 to Thu, 18/02/2016

2015

Introduction to theoretical methods for calculating structure and properties of framework materials, K. Lejaeghere, DEFNET workshop 1 & 2 - Introduction to porous materials, Heverlee, Belgium, Tue, 01/12/2015 to Wed, 02/12/2015
First-Principle Modeling of Chemical and Physical Transformations in Complex Molecular Environments, V. Van Speybroeck, Challenges in Computational Homogeneous Catalysis, Stockholm, Sweden, Thu, 03/09/2015 to Fri, 04/09/2015
First-Principle Modeling of Chemical and Physical Transformations in Complex Molecular Environments, V. Van Speybroeck, 3rd meeting on Challenges in Computational Homogeneous Catalysis, Stockholm, Sweden, Thu, 03/09/2015 to Fri, 04/09/2015
N-representability conditions on the three-particle density matrix constrained to wave functions of the DOCI class, D. Van Neck, Workshop on Quantum Marginals and Numerical Ranges, Guelph, Canada, Mon, 17/08/2015 to Fri, 21/08/2015
The density matrix renormalization group for ab initio quantum chemistry, S. Wouters, Workshop on Quantum Marginals and Numerical Ranges, Guelph, ON, Canada, Mon, 17/08/2015 to Fri, 21/08/2015
Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD), L. Joos, K. Lejaeghere, J. Huck, V. Van Speybroeck, B. Smit, Visit group of Prof. Geoffroy Hautier, Louvain-la-Neuve, Tue, 23/06/2015
What can DMRG learn from (post-)Hartree-Fock theory?, S. Wouters, Workshop and Symposium on DMRG Technique for Strongly Correlated Systems in Physics and Chemistry, Natal, Brazil, Mon, 22/06/2015 to Sat, 27/06/2015
Can catalysts be designed using theory?, , Satellite Meeting “Catalysis making the world a better place”, Chicheley Hall, Buckinghamshire, Wed, 10/06/2015 to Thu, 11/06/2015
Can catalysts be designed using theory? , V. Van Speybroeck, Satellite Meeting “Catalysis making the world a better place”, Chicheley Hall, Buckinghamshire, Wed, 10/06/2015 to Thu, 11/06/2015
Bringing DFT codes back to the testbench: what did we learn?, S. Cottenier, Future Technologies in Automated Simulations - CECAM, Lausanne, Switzerland, Mon, 08/06/2015 to Wed, 10/06/2015
DFT and experiment: a match made in heaven or in hell?, K. Lejaeghere, L. Vanduyfhuys, V. Van Speybroeck, S. Cottenier, Abidev2015, Liège, Belgium, Tue, 28/04/2015 to Thu, 30/04/2015
Exploring new frontiers in modeling complex chemical transformations in nanoporous materials, V. Van Speybroeck, UC Berkeley, Berkeley, USA, Thu, 26/02/2015
Exploring new frontiers in modeling complex chemical transformations in nanoporous materials, V. Van Speybroeck, Machine Learning for Many-Particle Systems, Los Angeles, CA, USA, Mon, 23/02/2015 to Fri, 27/02/2015
Exploring new frontiers in modeling complex chemical transformations in nanoporous materials, V. Van Speybroeck, Machine Learning for Many-Particle Systems (http://www.ipam.ucla.edu/programs/workshops/machine-learning-for-many-particle-systems/?tab=overview), IPAM, UCLA, USA, Mon, 23/02/2015 to Fri, 27/02/2015
Computational Materials Science: Where Theory meets Experiment, D.E.P. Vanpoucke, 39th International Conference and exposition on Advanced Ceramics and Composites, Daytona Beach, Florida, USA, Sun, 25/01/2015 to Fri, 30/01/2015

2014

How to Ensure the Accuracy of Polarizable Force Fields?, T. Verstraelen, S. Vandenbrande, P.W. Ayers, Visit ALGC, Free University of Brussels (VUB), Brussels, Belgium, Fri, 21/11/2014
Towards simulations of complex chemical conversions in zeolites, V. Van Speybroeck, K. De Wispelaere, Dutch Zeolite Association “On Hybrids and Zeolites”, Gent, Tue, 07/10/2014
Critical analysis of liquid structure models, M. Van Houteghem, A. Ghysels, T. Verstraelen, W. Poelmans, M. Waroquier, V. Van Speybroeck, WATOC 2014, Santiago de Chile, Chile, Sun, 05/10/2014 to Fri, 10/10/2014
Three years of computer experiments about Po and LBE: what did we learn?, K. Rijpstra, A. Van Yperen-De Deyne, V. Van Speybroeck, S. Cottenier, SEARCH/MAXIMA 2014 International Workshop, Karlsruhe, Germany, Fri, 03/10/2014
What can Hartree-Fock theory tell us about the density matrix renormalization group?, S. Wouters, European Seminar on Computational Methods in Quantum Chemistry, 16th edition, 2014, Houffalize, Belgium, Wed, 10/09/2014 to Sat, 13/09/2014
Ab initio modeling for the design of TCO’s: structural properties, K. Rijpstra, K. Lejaeghere, M. Waroquier, V. Van Speybroeck, S. Cottenier, The future of transparent conducting oxides, Hasselt, Belgium, Tue, 26/08/2014
Segregation-induced embrittlement in RPV steels: assessment by atomistic simulations, A. Bakaev, D. Terentyev, G. Bonny, E. Zhurkin, D. Van Neck, 8th ENEN PhD Event 2014, Burgos, Spain, Wed, 09/07/2014 to Thu, 10/07/2014
Hyperfine interactions , S. Cottenier, 21st WIEN2k workshop, Nantes, France, Wed, 02/07/2014 to Sat, 05/07/2014
Model guided design of nanomaterials for catalysis and adsorption, V. Van Speybroeck, 5th International conference on advanced nanomaterials, Aveiro, Portugal, Wed, 02/07/2014 to Fri, 04/07/2014
Hyperfine interactions (and how to calculate them in WIEN2k), S. Cottenier, 21st WIEN2k workshop, Nantes (France), Wed, 02/07/2014 to Sat, 05/07/2014
Polonium in Accelerator Driven Systems: computer experiments meet lab experiments, K. Rijpstra, A. Van Yperen-De Deyne, M. Waroquier, V. Van Speybroeck, S. Cottenier, PSI-seminar, Villigen (Switzerland), Fri, 09/05/2014
Towards applications of Metal-organic Frameworks through model-guided design, V. Van Speybroeck, , Ruhr-Universität Bochum, Germany, Fri, 21/02/2014
Unraveling the reaction mechanism of methanol conversion: insights from static models and molecular dynamics simulations, K. De Wispelaere, ACMM Winter Symposium, Amsterdam, The Netherlands, Fri, 07/02/2014
The Delta parameter: which precision has a meaning on physical results?, S. Cottenier, K. Lejaeghere, V. Van Speybroeck, (presenting author: S. Cottenier), Pseudopotentials and PAW atomic data: beyond a "black art"?, Paris, France, Tue, 28/01/2014 to Wed, 29/01/2014
How to validate pseudopotentials? Methods of comparison, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, (presenting author: K. Lejaeghere), CFCAM workshop 'Pseudopotentials and PAW atomic data: beyond a "black art"?', Paris, France, Tue, 28/01/2014 to Wed, 29/01/2014
The value of HPC for Molecular Modeling applications, V. Van Speybroeck, VSC Users Day, Brussels, Internationaal Auditorium, Thu, 16/01/2014
DFT vs. reality: the error budget, S. Cottenier, K. Lejaeghere, J. Jaeken, V. Van Speybroeck, International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne, Switzerland, Thu, 09/01/2014 to Sat, 11/01/2014

2013

DFT-based Thermal Properties: Three Levels of Error Management, K. Lejaeghere, Workshop on Uncertainty Quantification in Materials Modeling, Minneapolis, MN, USA, Mon, 16/12/2013 to Tue, 17/12/2013
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Visit Guillaume Maurin, Montpellier, France, Tue, 01/10/2013 to Sun, 03/11/2013
Extended Hirshfeld: robust charges & accurate ESPs, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Visit Guillaume Maurin, Montpellier, France, Tue, 01/10/2013 to Thu, 03/10/2013
First principle chemical kinetics of reactions in gas phase, solution and nanoporous materials, V. Van Speybroeck, School on Atomistic Simulation Techniques, University of Antwerp, Mon, 23/09/2013 to Tue, 24/09/2013
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, (presenting author K. Lejaeghere), NIST Workshop on Atomistic Simulations for Industrial Needs, Gaithersburg, MD, USA, Tue, 13/08/2013 to Wed, 14/08/2013
The Mechanism of Methanol Conversion: Insight from Extended Cluster Models and Molecular Dynamics, K. De Wispelaere, K. Hemelsoet, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, 4th Annual Global Congress of Catalysis (GCC-2013), Dalian, China, Sat, 29/06/2013 to Mon, 01/07/2013
Molecular Modeling in Heterogeneous Catalysis: the Methanol-to-Olefins Process as a Case Study, K. Hemelsoet, Escola Tecnica Superior d'Enginyeria Quimica (ETSEQ), Tarragona, Spain, Fri, 14/06/2013
Inverse Materials Design for Tungsten Alloys, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, (presenting author S. Cottenier) International Workshop on High-throughput Materials Development, Ghent, Belgium, Tue, 11/06/2013 to Wed, 12/06/2013
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Visit Konstantin Smirnov, Lille, France, Fri, 18/01/2013

2012

Finding candidate materials for the first wall of fusion reactors by an inverse strategy, K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, (presenting author S. Cottenier) MRS Fall Meeting, Boston, USA, Sun, 25/11/2012 to Fri, 30/11/2012
Computational Materials Science: are you being served?, S. Cottenier, OCAS PhD Day 2012, Gent, Belgium, Tue, 06/11/2012
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Visit Martin Müser, Jülich, Germany, Mon, 29/10/2012 to Tue, 30/10/2012
Error bars for solid-state density-functional theory predictions, K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier, (presenting author S. Cottenier), 17th ETSF Workshop on Electronic Excitations, Coimbra, Portugal, Mon, 01/10/2012 to Fri, 05/10/2012
Model-guided design of Metal-organic Frameworks, V. Van Speybroeck, Universiteit van Amsterdam, Amsterdam, Wed, 26/09/2012
Model-guided design of Metal-Organic Framework, V. Van Speybroeck, Invited seminar at van 't Hoff Institute for Molecular Sciences - University of Amsterdam, Amsterdam, Wed, 26/09/2012
Ab intio calculation of electric-field gradients: past, present and future, S. Cottenier, HFI/NQI 2012 International Conference, Beijing, China, Mon, 10/09/2012 to Fri, 14/09/2012
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, (presenting author K. Lejaeghere), CECAM Workshop on Validation and Verification in Electronic-Structure calculations: state of the art and perspectives, Lausanne, Switzerland, Wed, 05/09/2012 to Fri, 07/09/2012
Hyperfine interactions -- and how to do it in WIEN2k, S. Cottenier, 19th wien2k Workshop, Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
Error bars on DFT predictions: sense or nonsense?, K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier, (presenting author S. Cottenier), 19th WIEN2k Workshop, Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
Hyperfine Interactions, S. Cottenier, School on "Functional Properties at the Atomic Scale", Vaalbeek, Belgium, Mon, 21/05/2012 to Fri, 25/05/2012
Matrix product states and their uses in quantum chemistry, S. Wouters, Quantum Chemistry in Belgium 10th edition, Brussels, Belgium, Fri, 10/02/2012
First principle chemical kinetics in zeolites: The MTO process as a case study, V. Van Speybroeck, Technische Universität Munchen (J. Lercher group), München, Germany, Tue, 10/01/2012

2011

Computational materials design for electricity generation in the 22nd century, S. Cottenier,K. Lejaeghere,V. Van Speybroeck, (presenting author S. Cottenier) 4th Workshop on novel methods for electronic structure calculations, and 1st southamerican congress on materials, La Plata (Argentina), Wed, 02/11/2011 to Fri, 04/11/2011
Nonstandard N-representability constraints and their application to chemical and physical systems, D. Van Neck,B. Verstichel,H. van Aggelen,P. Bultinck,P.W. Ayers, ACS Fall Meeting, Symposium on Reduced Density Matrices in Quantum Chemistry and Physics, Denver, USA, Sun, 28/08/2011 to Thu, 01/09/2011
Hirshfeld-like partitioning schemes, T. Verstraelen, McMaster University, Departement of Chemistry, Visit Prof. P. Ayers, Hamilton, Ontario, Canada, Wed, 06/07/2011
Faster Potential Energy Surfaces: The 'art' of Making Force Fields, T. Verstraelen, McMaster University, Departement of Chemistry, Visit Prof. P. Ayers, Hamilton, Ontario, Canada, Wed, 29/06/2011
Faster Potential Energy Surfaces: The 'art' of Making Force Fields, T. Verstraelen, Intel corp., Santa Clara, CA, US, Tue, 14/06/2011
First principle kinetic studies of zeolite catalyzed reactions, V. Van Speybroeck, Department of Chemistry, University of Oslo, Oslo, Norway, Mon, 14/02/2011 to Wed, 16/02/2011
Electron penetration into the nucleus and its effect on the quadrupole interaction, K. Koch,S. Cottenier, Seminar at the Zernike Institute for Advanced Materials, Rijksuniversiteit Groningen, Groningen, The Netherlands, Fri, 14/01/2011

2010

Calculating EPR properties: accounting for molecular environment and temperature in DFT, E. Pauwels, Invited stay at Theoretical and Computational Chemistry Group of Prof. Dr. Martin Kaupp, Technische Universitat Berlin, Germany, Mon, 06/12/2010 to Wed, 08/12/2010
Charge Equilibration in Polarizable Force Fields, T. Verstraelen, Visit Université P. et M. Curie, Paris, France, Mon, 18/10/2010 to Fri, 22/10/2010
First principle modeling of conjugated polymer formation, V. Van Speybroeck, Boğaziçi University, Bebek, Istanbul, Turkey, Wed, 22/09/2010
Development of Polarizable Force Fields, T. Verstraelen, Visit Saarbruecken, Saarbruecken, Germany, Tue, 06/04/2010

2009

Gamma'-Fe4N: facts, hypotheses and open questions, S. Cottenier, Seminar at the Leibniz Institute for Solid State and Materials Research, Dresden, Germany, Mon, 21/09/2009

2008

The methanol to olefin process from theoretical perspective, V. Van Speybroeck, ESEP European Symposium 2008, Advanced Materials, Exxon Mobil, Belgium, Wed, 17/12/2008
Research activities CMM, V. Van Speybroeck, Jülich Forschungszentrum, Jülich, Germany, Fri, 29/08/2008
Ab initio reaction kinetics : Use of internal hindered rotors, V. Van Speybroeck, Combustion Chemistry Centre, National University of Galway, Galway, Ireland, Mon, 11/02/2008 to Tue, 12/02/2008

2007

Normal modes in partially optimized molecular structures: the mobile block Hessian (MBH) approach, A. Ghysels, Group meeting at research group of B. Brooks, Lab. of Comp. Biology, NHLBI, NIH, Maryland, US, Tue, 06/11/2007
Normal modes in partially optimized systems: the Mobile Block Hessian (MBH) approach, A. Ghysels, Meeting with SCM, Amsterdam, the Netherlands, Sat, 22/09/2007
Simulating reactions in organic solvents, V. Van Speybroeck, IInvited stay in the group of Prof. Aviyente, Bogazici University, Bebek, Istanbul, Turkey, Thu, 26/04/2007

2006

Reactivity of Cationic Rhodium/MonoPhos Lewis-acid catalysts for hydrogenation of olefins, V. Van Speybroeck, Workshop, Center for Surface Chemistry and Catalysis, Leuven, Thu, 07/12/2006 to Fri, 08/12/2006
New developments in the parameterization of force fields based on ab initio training data, T. Verstraelen, Eindhoven, The Netherlands, Fri, 24/11/2006
On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts, V. Van Speybroeck, DSM, Geleen, The Netherlands, Tue, 17/10/2006
First-principles calculations of EPR Parameters in extended systems, R. Declerck, Invited stay in the group of Daniel Sebastiani at the Max Planck Institute for Polymer Research, Mainz, Germany, Wed, 18/01/2006 to Sat, 21/01/2006

2005

Identification of radiation-induced radicals in crystalline sugars: comparing ab-initio calculations with magnetic resonance experiments, E. Pauwels, V. Van Speybroeck, M. Waroquier, 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
Electron Paramagnetic Resonance parameters in CPMD, R. Declerck, Hutter group seminar at the Institute of Physical Chemistry, Zürich, Switzerland, Wed, 30/03/2005

2004

Zeobuilder: A GUI-toolkit with building algorithms for the construction of complex zeolite models, T. Verstraelen, V. Van Speybroeck, M. Waroquier, Friday lecture at EMAT, Antwerp, Belgium, Thu, 30/09/2004

2001

Thermal degradable polycarbonates, V. Van Speybroeck, Agfa Gevaert, Belgium, Thu, 29/11/2001

Talks

2017

A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloníki, Greece, Thu, 21/09/2017
A thermodynamic characterization of mechanical, thermal and adsorption properties of flexible metal-organic frameworks, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Missing linkers: an alternative pathway to UiO-66 electronic structure engineering, A. De Vos, K. Hendrickx, P. Van der Voort, V. Van Speybroeck, K. Lejaeghere, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations, J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Impact of the mechanical pressure under various conditions on the flexibility of various metal-organic frameworks, P.G. Yot, P. Ramaswamy, J. Wieme, L. Vanduyfhuys, C. Serre, V. Van Speybroeck, G. Maurin, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Unraveling the behavior of UiO-66 during the dehydration process at elevaed temperature, J. Hajek, K. De Wispelaere, R. Demuynck, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Thermodynamic approach to accurately determine pressure profiles for metal-organic frameworks to assess their flexibility and loss of crystallinity, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, Thermodynamics 2017, Edinburgh, UK, Wed, 06/09/2017
Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study, S. Bailleul, K. De Wispelaere, R. Demuynck, V. Van Speybroeck, Europacat 2017, Florence, Italy, Sun, 27/08/2017 to Thu, 31/08/2017
The extraordinary amphoteric nature of defective UiO-66 in catalytic reactions, J. Hajek, B. Beuken, M. Waroquier, V. Van Speybroeck, Europacat 2017, Florence, Italy, Sun, 27/08/2017 to Thu, 31/08/2017
Analyzing the stability and reactivity of carbenium ion intermediates in H-ZSM-5 catalyzed octene cracking, P. Cnudde, K. De Wispelaere, M. Waroquier, J. Van der Mynsbrugge, V. Van Speybroeck, Europacat 2017, Florence, Italy, Sun, 27/08/2017 to Thu, 31/08/2017
First principle study of active sites on UiO-66 for Fischer esterification, C. Caratelli, J. Hajek, F. G. Cirujano, M. Waroquier, F.X. Llabres i Xamena, V. Van Speybroeck, Europacat 2017, Florence, Italy, Sun, 27/08/2017 to Thu, 31/08/2017
Benzene co-reaction with methanol and dimethyl ether over zeolitic catalysts, J. S. Martínez-Espín, K. De Wispelaere, M. Westgård Erichsen, S. Svelle, T. V. Janssens, V. Van Speybroeck, P. Beato, U. Olsbye, 25th North American Meeting of the Catalysis Society (NAM25), Denver, CO, USA, Sun, 04/06/2017 to Fri, 09/06/2017
On the Formation and Special Role of Formaldehyde in the Conversion of Methanol into Hydrocarbons, K. De Wispelaere, J. S. Martínez-Espín, S. Svelle, P. Beato, U. Olsbye, V. Van Speybroeck, 25th North American Meeting of the Catalysis Society (NAM25), Denver, CO, USA, Sun, 04/06/2017 to Fri, 09/06/2017
Elucidating the methanol conversion mechanism: current status and challenges, K. De Wispelaere, SUNCAT theory group meeting, Stanford University, Stanford, USA, Wed, 17/05/2017
Entropy sampling for zeolite-catalyzed reactions at operating conditions, K. De Wispelaere, T. Bligaard, J. K. Nørskov, V. Van Speybroeck, 253rd American Chemical Society Meeting , San Francisco, CA, USA, Sun, 02/04/2017 to Fri, 07/04/2017
What have we learned from the development of HORTON?, Python electronic structure developers' workshop, California Institute of Technology, Pasadena, CA, US, Fri, 31/03/2017
Physically motivated force fields for non-covalent interactions, T. Verstraelen, Visit Dart Neuroscience, San Diego, CA, US, Tue, 28/03/2017 to Thu, 30/03/2017
Heterogeneous Ru(III) oxidation catalysts via ‘click’ bidentate ligands on a Periodic Mesoporous Organosilica support , S. Clerick, K. Hendrickx, E. De Canck, V. Van Speybroeck, P. Van der Voort, Multifunctional, Hybrid and Nanomaterials, 5th International conference, Lisbon, Portugal, Mon, 06/03/2017 to Fri, 10/03/2017
Active sites engineering in UiO-66 and their application in catalysis, J. Hajek, K. De Wispelaere, M. Waroquier, V. Van Speybroeck, NCCC XVIII, Noordwijkerhout, The Netherlands, Mon, 06/03/2017 to Wed, 08/03/2017
Exploring the nature and reactivity of alkene cracking intermediates in H-ZSM-5 with molecular simulations, P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII), Noordwijkerhout, The Netherlands, Mon, 06/03/2017 to Wed, 08/03/2017
First principle characterization of active sites on UiO-66 and their role in the catalysis of Fischer esterification, C. Caratelli, J. Hajek, F. G. Cirujano, M. Waroquier, F. X. Llabres i Xamena, V. Van Speybroeck, NCCC XVIII, Noordwijkerhout, The Netherlands, Sun, 05/03/2017 to Tue, 07/03/2017
Exploring the mechanical and thermal properties of MOFs via force field molecular dynamics, J. Wieme, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Research stay @ COSMO-EPFL, Lausanne, Switzerland, Tue, 07/02/2017

2016

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

2015

Tuning Vacancy Trapping by Impurities in Si and Ge by High-Throughput Selection, M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier, IWMCG-8, Spa, Belgium, Sun, 15/11/2015 to Wed, 18/11/2015
Minimal Basis Iterative Stockholder: a Self-Consistent Hirshfeld Method Tailored to Force-Field Development, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, Chemical Physics Symposium, Waterloo, ON, Canada, Fri, 06/11/2015 to Sun, 08/11/2015
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights, L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck, EUROMAT2015, Warsaw, Poland, Sun, 20/09/2015 to Thu, 24/09/2015
Recent Developments in Hirshfeld Density Partitioning Methods, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, FEMS EUROMAT 2015, Warsaw, Poland, Sun, 20/09/2015 to Thu, 24/09/2015
Accelerated living cationic ring-opening polymerization of methyl ester functionalized 2-oxazoline monomers, D. Hertsen, M. Vergaelen, R. Hoogenboom, V. Van Speybroeck, IAP annual meeting, Hasselt, Belgium, Fri, 11/09/2015
'Bringing DFT codes back to the test bench: what did we learn?, K. Lejaeghere, V. Van Speybroeck, S. Cottenier, Psi-k 2015, Donostia-San Sebastián, Spain, Mon, 07/09/2015 to Thu, 10/09/2015
The effects of methanol or dimethyl ether as methylating agent during zeolite catalysed benzene methylation, J. S. Martínez-Espín, M. Westgård Erichsen, K. De Wispelaere, S. Svelle, P. Beato, V. Van Speybroeck, U. Olsbye, 12th European Congress on Catalysis (Europacat XII), Kazan, Russia, Sun, 30/08/2015 to Fri, 04/09/2015
Toward a more accurate description of adsorption in Brønsted acid zeolites by combining static and dynamic molecular simulations, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, V. Van Speybroeck, 250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL), Boston, MA, USA, CATL 322, Sun, 16/08/2015 to Thu, 20/08/2015
Solvation and primary structure effects on the deamidation of asparaginyl residues in peptides, J. Van der Mynsbrugge, S.L. Moors, V. Van Speybroeck, S. Catak, 250th ACS National Meeting & Exposition - Division of Computers in Chemistry (COMP), Boston, MA, USA, COMP 393, Sun, 16/08/2015 to Thu, 20/08/2015
Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights, L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck, CHITEL2015, Torino, Italy, Sun, 26/07/2015 to Fri, 31/07/2015
Integrable Dicke and Jaynes-Cummings models, and extensions, S. De Baerdemacker, P. Claeys, D. Van Neck, XXXth International Colloquium on Group Theoretical Methods in Physics, Ghent, Belgium, 27, Tue, 14/07/2015 to Sat, 18/07/2015
Bridging the gap between conceptual DFT and polarizable force fields, T. Verstraelen, International Conference on Chemical Bonding (ICCB2015), Lihue, HI, US, Thu, 02/07/2015 to Mon, 06/07/2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process, K. De Wispelaere, M. Westgård Erichsen, K. Hemelsoet, S.L. Moors, T. Deconinck, S. Svelle, M. Waroquier, U. Olsbye, V. Van Speybroeck, ZMPC2015, Sapporo, Japan, Sun, 28/06/2015 to Thu, 02/07/2015
Exploring New Frontiers in Modeling Complex Zeolite-Catalyzed Reactions Using Advanced Molecular Dynamics Techniques, K. De Wispelaere, B. Ensing, A. Ghysels, E.J. Meijer, V. Van Speybroeck, 24th North American Catalysis Society Meeting (NAM24), Pittsburgh, PA, USA, O-Th-408-13, Sun, 14/06/2015 to Fri, 19/06/2015
High-throughput screening of extrinsic point defect properties in Si and Ge DFT, M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, Annual Scientific Meeting of the Belgian Physical Society 2015, Liège, Belgium, Wed, 13/05/2015 to Mon, 13/06/2016
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2, J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck, IAP work meeting of WP2 “Supramolecular catalysis, photocatalysis and advanced separations", Leuven, Belgium, Mon, 11/05/2015
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics, K. De Wispelaere, V. Van Speybroeck, IAP work meeting of WP2 “Supramolecular catalysis, photocatalysis and advanced separations", Leuven, Belgium, Mon, 11/05/2015
Engineering light-absorption in MOFs: Combined experimental and theoretical study of UiO-66, K. Hendrickx, K. Hemelsoet, D.E.P. Vanpoucke, P. Van der Voort, V. Van Speybroeck, Modeling Photoactive Molecules, Nantes - France, Tue, 21/04/2015 to Fri, 24/04/2015
Intentional creation of defects within UiO-66 metal-organic frameworks: a theoretical rationalization, M. Vandichel, J. Hajek, D. De Vos, M. Waroquier, V. Van Speybroeck, Hybrid Materials 2015, Sitges, Spain, Mon, 09/03/2015 to Fri, 13/03/2015
Engineering light-absorption in functionalized UiO-66 frameworks, K. Hendrickx, K. Hemelsoet, D.E.P. Vanpoucke, P. Van der Voort, V. Van Speybroeck, N3C, Noordwijkerhout, The Netherlands, Mon, 02/03/2015 to Wed, 04/03/2015
Insight in the activity of UiO-66-NH2 for the aldol condensation, J. Hajek, M. Vandichel, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck, XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XV), Noordwijkerhout, The Netherlands, Mon, 02/03/2015 to Wed, 04/03/2015
Molecular Dynamics Study of Butene Cracking Intermediates in H-ZSM-5, P. Cnudde, J. Van der Mynsbrugge, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands, Mon, 02/03/2015 to Wed, 04/03/2015
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights, L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, S.M.J. Rogge, R. Demuynck, R. Schmid, M. Waroquier, V. Van Speybroeck, IAP PL3 meeting, Mons, Belgium, Thu, 05/02/2015
The vibrational fingerprint of the electronic excitation energy of molecular systems via Molecular Dynamics , A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, E. Pauwels, M. Waroquier, V. Van Speybroeck, K. Hemelsoet, IAP, joint WP1/PL1 meeting, Mons, Belgium, Thu, 05/02/2015
High-throughput screening of extrinsic point defect properties in Si and Ge, M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier, Euro-TMCS I, Granada, Spain, 19, Wed, 28/01/2015 to Fri, 30/01/2015
The influence of proton mobility on the zeolite-catalyzed methanol conversion process, K. De Wispelaere, B. Ensing, S.L. Moors, K. Hemelsoet, M. Waroquier, E.J. Meijer, V. Van Speybroeck, 2nd Euro-Asia Zeolite Conference 2015, Nice, France, Sun, 25/01/2015 to Wed, 28/01/2015
Doping of CeO2 as a tunable buffer layer for coated superconductors: A DFT study of mechanical and electronic properties, D.E.P. Vanpoucke, S. Cottenier, P. Bultinck, V. Van Speybroeck, I. Van Driessche, 39th International Conference and Exposition on Advanced Ceramics and Composites, Daytona Beach, Florida, USA, 63, Sun, 25/01/2015 to Fri, 30/01/2015

2014

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

2013

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

2012

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

2011

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

2010

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

2009

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

2008

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

2007

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

2006

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

2005

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

2004

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

2003

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

2002

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

2001

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

Posters

2017

Modeling dispersion interactions in flexible metal-organic frameworks: critical influence on phase stability, J. Wieme, K. Lejaeghere, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
A Multionjective search for alternative tungsten alloys in nuclear fusion, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Effect of anharmonicity on adsorption and reaction thermodynamics on solid surfaces , K. De Wispelaere, K. T. Lundgaard, J. K. Nørskov, T. Bligaard, SUNCAT Summer Institute 2017: Fundamentals and Applications of Heterogeneous Catalysis, Stanford University, CA, USA, Mon, 14/08/2017 to Fri, 18/08/2017
Making 2-electron response reduced density matrices N-representable, C. Lanssens, P.W. Ayers, D. Van Neck, S. De Baerdemacker, K. Gunst, P. Bultinck, International Summer School in Electronic Structure Theory: Electron Correlation in Physics and Chemistry, Aussois, France, Sun, 18/06/2017 to Sat, 01/07/2017
Towards an anharmonic description of entropy, K. De Wispelaere, K. T. Lundgaard, J. K. Nørskov, T. Bligaard, SUNCAT Scientific Advisory Board Meeting, Stanford, USA, Thu, 18/05/2017 to Fri, 19/05/2017
High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications, M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier, International Workshop on Machine Learning for Materials Science, Espoo, Finland, Wed, 08/03/2017 to Thu, 09/03/2017
Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study, S. Bailleul, K. De Wispelaere, J. Hajek, R. Demuynck, V. Van Speybroeck, XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII), Noordwijkerhout, The Netherlands, Mon, 06/03/2017 to Wed, 08/03/2017
Defect engineering of UiO-66 using 4-sulfobenzoic acid, X. Feng, K. Hendrickx, G. Wang, K. Leus, V. Van Speybroeck, P. Van der Voort, Netherlands Catalysis and Chemistry Conference, Noordwijkerhout, The Netherlands, Mon, 06/03/2017 to Wed, 08/03/2017
On the nature and stability of butene cracking intermediates in H-ZSM-5, P. Cnudde, K. De Wispelaere, M. Waroquier, J. Van der Mynsbrugge, V. Van Speybroeck, FEARS2017, Ghent, Belgium, Wed, 15/02/2017
Ab initio study on the impact of a mixed water-methanol feed on olefin formation during the MTO process, S. Bailleul, K. De Wispelaere, V. Van Speybroeck, MARVEL School on Variationally Enhanced Sampling 2017., Lugano, Switzerland, Tue, 14/02/2017 to Fri, 17/02/2017
The importance of unit cell fluctuations for free energy profiles of flexible crystals, S. Caroes, S.M.J. Rogge, R. Demuynck, L. Vanduyfhuys, V. Van Speybroeck, A. Ghysels, MolSim 2017, Amsterdam The Netherlands, Mon, 09/01/2017 to Fri, 20/01/2017

2016

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

2015

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

2014

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

2013

Ligand engineering of colloidal nanocrystals, M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier, 14th UGent FEA PhD Symposium, Ghent Belgium, Fri, 06/12/2013
A high-throughput approach to computational materials design: tungsten alloys for nuclear fusion reactors, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, (presenting author K. Lejaeghere), UGent-FEA PhD Symposium 2013, Ghent, Belgium, Fri, 06/12/2013
Ab initio modeling of fusion reactor materials: Unravelling the hydrogen retention mechanisms, A. Bakaev, P. Grigorev, V. Dubinko, D. Terentyev, W. Van Renterghem, G. Van Oost, International Conference on Scientific Computing 2013, Paphos, Cyprus, Tue, 03/12/2013 to Fri, 06/12/2013
Interpreting the phase diagram of the p_x + ip_y pairing Hamiltonian by deforming the pairing algebra., M. Van Raemdonck, S. De Baerdemacker, D. Van Neck, The "March" meeting, Namur, Belgium, Thu, 21/11/2013 to Sat, 23/11/2013
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV, J. Durdevic, S. Catak, A. Shimizu, B. Champagne, T. Junkers, D. Vanderzande, M. Waroquier, V. Van Speybroeck, Structure-property relationships of molecular precursors to organic electronics, Lausanne, Switzerland, Tue, 22/10/2013 to Fri, 25/10/2013
Modelling the interaction of radiation defects with dislocation in Fe-10Ni-20Cr alloys, A. Bakaev, D. Terentyev, X. He, 16th International Conference On Fusion Reactor Materials, Beijing, China, Sun, 20/10/2013 to Sat, 26/10/2013
Interaction of minor alloying elements with lattice defects in ferritic high-Cr steels: ab initio study, A. Bakaev, D. Terentyev, P. Olsson, X. He, 16th International Conference On Fusion Reactor Materials, Beijing, China, Sun, 20/10/2013 to Sat, 26/10/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5, S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
Triazolinediones for Irreversible and Reversible Linking in polymers: Theoretical Rationalization, H. Goossens, S. Billiet, K. De Bruycker, F. Driessen, J.M. Winne, F. Du Prez, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
Design of enantioselective catalysts in MOF architectures: a combined computational and experimental approach, T. Bogaerts, A. Van Yperen-De Deyne, Y-Y Liu, V. Van Speybroeck, P. Van der Voort, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
ACKS2: Atom-condensed Kohn-Sham DFT approximated to 2nd order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
Halochromic properties of sulfonphthaleine dyes, T. De Meyer, K. Hemelsoet, K. De Clerck, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
Identification of intermediates in zeolite-catalyzed reactions using in-situ UV/Vis micro-spectroscopy and a complementary set of molecular simulations, K. Hemelsoet, Q. Qian, T. De Meyer, K. De Wispelaere, B.M. Weckhuysen, M. Waroquier, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
Functionalized Metal-Organic Frameworks: MIL-47(V)+X : a computational investigation of its properties, D.E.P. Vanpoucke, S. Biswas, T. Verstraelen, M. Vandichel, S. Couck, K. Leus, Y-Y Liu, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
QuickFF: a generally applicable methodology to quickly derive accurate force fields from ab initio input, L. Vanduyfhuys, T. Verstraelen, S. Vandenbrande, M. Waroquier, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
Towards Better Drug Delivery Systems: Theoretical Calculations on the Cationic Ring-opening Polymerization of Poly(2-oxazoline)s, D. Hertsen, H. Goossens, R. Hoogenboom, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
Detail insight in the catalytic activity of UiO-66 type materials, M. Vandichel, J. Hajek, F. Vermoortele, M. Waroquier, D. De Vos, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials, L. Vanduyfhuys, T. Verstraelen, D.E.P. Vanpoucke, M. Waroquier, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
Vibrational fingerprint of spectroscopic properties, A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, K. Hemelsoet, E. Pauwels, V. Van Speybroeck, M. Waroquier, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
Fractionally Occupied 1DM Analysis with Constrained Optimization, M. Chan, T. Verstraelen, P.W. Ayers, DFT2013, Durham, UK, Mon, 09/09/2013 to Fri, 13/09/2013
Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications, D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, S. Van Damme, P. Bultinck, I. Van Driessche, 15th International Conference on Density Functional Theory and its Applications, Durham, UK, Mon, 09/09/2013 to Fri, 13/09/2013
Atom-Condensed Kohn Sham DFT approximated to second order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, DFT2013, Durham, UK, Mon, 09/09/2013 to Wed, 13/11/2013
Ab initio metadynamics study on the zeolite-catalyzed benzene methylation in ZSM-5, S.L. Moors, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, Molecular Kinetics 2013, Berlin, Germany, Mon, 02/09/2013 to Thu, 05/09/2013
Benchmark Set for Accuracy Assessment of DFT Codes and Methods, K. Lejaeghere, V. Van Speybroeck, S. Cottenier, (presenting author: S. Cottenier), 20th Wien2k Workshop, State College (PA), USA, Mon, 12/08/2013 to Thu, 15/08/2013
Elucidating the mechanism and kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment, J. Van der Mynsbrugge, S. Schallmoser, M. Sanchez-Sanchez, M. Waroquier, J.A. Lercher, V. Van Speybroeck, Gordon Research 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, H. Goossens, S. Catak, K. Mollet, N. Piens, M. D'Hooghe, N. De Kimpe, M. Waroquier, V. Van Speybroeck, 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, J. Van der Mynsbrugge, S. Schallmoser, M. Waroquier, J.A. Lercher, V. Van Speybroeck, IZC17, Moscow, Russia, Sun, 07/07/2013 to Fri, 12/07/2013
Lithium as a Trojan Horse for Aluminum Incorporation in Zeolites, L. Joos, G. Van Tendeloo, K. Lauwers, Y. Lorgouilloux, V. Van Speybroeck, C. Kirschhock, J.A. Martens, IZC17, Moscow, Russia, Sun, 07/07/2013 to Fri, 12/07/2013
Computational Approach of the Inverse Sigma Transformation of Zeolites, E. Verheyen, L. Joos, K. Van Havenbergh, E. Breynaerts, N. Kasian, E. Gobechiya, K. Houthoofd, C. Martineau, M. Hinterstein, F. Taulelle, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens, IZC17, Moscow, Russia, 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, K. De Wispelaere, K. Hemelsoet, S.L. Moors, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, 23rd North American Catalysis Society Meeting (NAM23), Louisville, Kentucky, USA, Sun, 02/06/2013 to Fri, 07/06/2013
Variational Determination of the Two-Particle Reduced Density Matrix on the GPU, W. Poelmans, B. Verstichel, D. Van Neck, P. Bultinck, MQM 2013, Lugano, Switzerland, Sun, 02/06/2013 to Fri, 07/06/2013
Reduced Density Matrix Optimization for the Two-Dimensional Hubbard Model, B. Verstichel, W. Poelmans, S. Wouters, S. De Baerdemacker, D. Van Neck, MQM 2013, Lugano, Switzerland, Sun, 02/06/2013 to Fri, 07/06/2013
ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order, T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier, GRC Meeting on Electron Distribution & Chemical Bonding, Les Diablerets, Switzerland, Sun, 02/06/2013 to Fri, 07/06/2013
Ab initio modeling of ligand adsorption on colloidal CuInS2 quantum dots, M. Sluydts, Z. Hens, V. Van Speybroeck, S. Cottenier, EMRS Spring Meeting 2013, Strasbourg France, Mon, 27/05/2013 to Fri, 31/05/2013
Trapping of H on dislocations and grain boundaries in W alloys: an atomistic study, A. Bakaev, P. Grigorev, V. Dubinko, D. Terentyev, W. Van Renterghem, G. Van Oost, 14th International Conference on Plasma-Facing Materials and Components for Fusion Applications, Julich, Germany, Mon, 13/05/2013 to Fri, 17/05/2013
Vibrational Fingerprint of Spectroscopic Properties, A. Van Yperen-De Deyne, T. De Meyer, A. Ghysels, K. Hemelsoet, E. Pauwels, V. Van Speybroeck, M. Waroquier, TD-DFT, Nantes, Tue, 23/04/2013 to Fri, 26/04/2013
pH-sensitive dyes in aqueous solution, T. De Meyer, K. Hemelsoet, A. Van Yperen-De Deyne, K. De Clerck, V. Van Speybroeck, Time Dependent - Density Functional Theory conference, Nantes, France, Tue, 23/04/2013 to Fri, 26/04/2013
Materials for Energy: The Role of Computational Materials Design, K. Lejaeghere, K. Rijpstra, M. Sluydts, J. Jaeken, M. Waroquier, V. Van Speybroeck, S. Cottenier, (presenting author K. Lejaeghere), Colloquium Physics and the Energy Challenge, Brussels, Belgium, Sat, 20/04/2013
Design of enantioselective catalysts in MOF architectures: a combined theoretical and experimental approach, T. Bogaerts, M. Vandichel, P. Van der Voort, V. Van Speybroeck, NCCC XIV, Noordwijkerhout, The Netherlands, Mon, 11/03/2013 to Wed, 13/03/2013
Immobilization of a homogeneous enantioselective catalysts on a large pore Metal-Organic Framework, Y. Aelbrecht, T. Bogaerts, M. Vandichel, K. Hemelsoet, P. Van der Voort, V. Van Speybroeck, NCCC XIV, Noordwijkerhout, The Netherlands, Mon, 11/03/2013 to Wed, 13/03/2013
Modelling the effect of linker substituents on reactions in MOFs, M. Vandichel, M. Waroquier, V. Van Speybroeck, Hybrid Materials, Sorrento, Italy, Sun, 03/03/2013 to Thu, 07/03/2013
Zeolite-Catalyzed Reactions: Insight by Means of Molecular Dynamics Simulations, S.L. Moors, K. De Wispelaere, M. Waroquier, V. Van Speybroeck, CECAM Workshop - Simulating Activated Processes In Physics And Chemistry: Theoretical Foundations, Villars, Switzerland, Sun, 03/02/2013 to Fri, 08/02/2013
Elucidating the kinetics of pentene cracking on H-ZSM-5 by combining theory with experiment, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, CUSO School - 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 , H. Goossens, S. Catak, S. Stankovic, M. D'Hooghe, N. De Kimpe, M. Waroquier, V. Van Speybroeck, 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, J. Jaeken, A. Rivoldini, T. Van Hoolst, V. Van Speybroeck, M. Waroquier, S. Cottenier, New insights on metals under extreme conditions, Paris, France, Thu, 13/12/2012 to Sat, 15/12/2012
Interaction of Dislocations with Frank Loops in FeNiCr Austenitic Alloys, A. Bakaev, G. Bonny, MMM-2012 (Multiscale Materials Modeling), Biopolis, Singapore, Mon, 15/10/2012 to Fri, 19/10/2012
Design of enantioselective catalysts in MOF architectures: a combined theoretical and experimental approach, T. Bogaerts, M. Vandichel, V. Van Speybroeck, P. Van der Voort, 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), L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, MOF2012, Edinburgh, United Kingdom, 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, K. Leus, S. Couck, T. Bogaerts, M. Vandichel, Y-Y Liu, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort, MOF2012, Edinburgh UK, Sun, 16/09/2012 to Wed, 19/09/2012
A new approach towards basic metal-organic frameworks, P. Valvekens, M. Vandichel, M. Waroquier, V. Van Speybroeck, D. De Vos, MOF2012, Edinburgh, UK, 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, Y-Y Liu, S. Couck, M. Vandichel, M. Grzywa, K. Leus, S. Biswas, D. Volkmer, J. Gascon, F. Kapteijn, J.F.M. Denayer, M. Waroquier, V. Van Speybroeck, P. Van der Voort, MOF2012, Edinburgh UK, Sun, 16/09/2012 to Wed, 19/09/2012
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, A. Ghysels, M. Waroquier, V. Van Speybroeck, MOF2012, Edinburgh UK, Sun, 16/09/2012 to Wed, 19/09/2012
Mechanism of NOx Chemisorption on Solid Phosphotungstic Acid, S. Heylen, L. Joos, V. Van Speybroeck, C. Kirschhock, T. Parac-Vogt, J.A. Martens, (presenting author: L. Joos), SMARTER 3 Conference, Versailles, France, Mon, 10/09/2012 to Thu, 13/09/2012
Crystal structure prediction for iron as inner core material in the Earth and exoplanets, S. Cottenier, M.I.J. Probert, J. Jaeken, T. Van Hoolst, A. Rivoldini, M. Waroquier, 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, K. Rijpstra, M. Waroquier, S. Cottenier, V. Van Speybroeck, 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, D.M. Tomecka, M. Waroquier, V. Van Speybroeck, S. Cottenier, 19th wien2k Workshop, Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
Computation of chemical kinetics: Olefin producing reaction routes during Methanol conversion as a case study, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, Theory and Applications of Computational Chemistry (TACC-2012), Pavia, Italy, Sun, 02/09/2012 to Fri, 07/09/2012
DFT calculations on Aziridines within the supermolecule approach, H. Goossens, S. Catak, S. Stankovic, M. D'Hooghe, N. De Kimpe, M. Waroquier, V. Van Speybroeck, Theory and Applications of Comoutational 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, S. Stankovic, M. D'Hooghe, S. Catak, H. Goossens, M. Waroquier, V. Van Speybroeck, K. Abbaspour Tehrani, N. De Kimpe, BOSS XIII - Belgian Organic Synthesis Symposium, KU Leuven Belgium, Sun, 15/07/2012 to Fri, 20/07/2012
Perturbations on the superconducting state of metallic nanoparticles: a canonical Richardson-Gaudin approach, M. Van Raemdonck, S. De Baerdemacker, D. Van Neck, International symposium on small particles and inorganic clusters XVI, Leuven Belgium, Sun, 08/07/2012 to Fri, 13/07/2012
Selectivity prediction for the citronellal cyclization on Cu3BTC2: a comparison between extended cluster and periodic calculations, M. Vandichel, F. Vermoortele, S. Cottenie, D. De Vos, M. Waroquier, V. Van Speybroeck, 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, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, 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, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, 14th Int. Conference of Theoretical Aspects of Catalysis (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, A. Ghysels, V. Van Speybroeck, M. Waroquier, ICTAC-14, Vlissingen, The Netherlands, Tue, 26/06/2012 to Sat, 30/06/2012
Mechanistic investigation of the enantioselective titaniumtartrate catalyst, T. Bogaerts, M. Vandichel, M. Waroquier, P. Van der Voort, V. Van Speybroeck, ICTAC-14, Vlissingen, The Netherlands, Tue, 26/06/2012 to Sat, 30/06/2012
Trans effect: withdrawing electrons from the reactive region, B. Pinter, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft, 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, J. Van der Mynsbrugge, J. De Ridder, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, ICTAC-14, Vlissingen, The Netherlands, Tue, 26/06/2012 to Sat, 30/06/2012
CHARACTERIZATION OF RADIATION DEFECTS IN Fe-BASED AUSTENITIC ALLOYS, A. Bakaev, D. Terentyev, E. Zhurkin, COSIRES 2012 (COmputer SImulations of Radiation Effects in Solids), Santa Fe, USA, Sun, 24/06/2012 to Fri, 29/06/2012
Structural trends and band gaps within the Al-Zn-O system, K. Rijpstra, S. Cottenier, M. Waroquier, V. Van Speybroeck, ICAMM 2012 & VASP Workshop, Nantes, France, Mon, 11/06/2012 to Sat, 16/06/2012
Selectivity prediction: making the comparison between extended cluster and periodic calculations, M. Vandichel, F. Vermoortele, S. Cottenie, D. De Vos, M. Waroquier, V. Van Speybroeck, ICAMM 2012 & VASP Workshop, Nantes, France, Mon, 11/06/2012 to Fri, 15/06/2012
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, (presenting author: K. Lejaeghere), BPS 2012, Brussels, Belgium, Wed, 30/05/2012
Molecular dynamics modelling of interaction of dislocations with radiation defects in austenitic alloys FeNiCr, A. Bakaev, P. Grigorev, E. Zhurkin, D. Terentyev, ХХXXII Tulinov conference. Physics of interaction of charged particles with crystals, Moscow, Russia, Tue, 29/05/2012 to Thu, 31/05/2012
Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations, S. Wouters, P. A. Limacher, D. Van Neck, P.W. Ayers, Networking Tensor Networks: Many-Body Systems and Simulations, Benasque, Spain, Mon, 07/05/2012 to Fri, 18/05/2012
Reduced density matrix optimization for strongly correlated systems: a study of the one-dimensional Hubbard model, B. Verstichel, Networking tensor networks: many-body systems and simulations, Benasque, Spain, Sun, 06/05/2012 to Sat, 19/05/2012
Three particles constraint as linear inequalities in v2DM optimization, W. Poelmans, B. Verstichel, D. Van Neck, DFTM2012, Ghent University, Het Pand, Ghent, Belgium, Sun, 01/04/2012 to Fri, 06/04/2012
Free energy profile of "breathing" flexible porous frameworks, A. Ghysels, V. Van Speybroeck, M. Waroquier, B. Smit, DFTM2012, Ghent University, Het Pand, Ghent, Belgium, Sun, 01/04/2012 to Fri, 06/04/2012
Using density functional theory for estimating force field parameters, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, DFTM2012, Ghent University, Het Pand, Ghent, Belgium, Sun, 01/04/2012 to Fri, 06/04/2012
A Khon-Sham-like model for the l-body reduced density matrix from a strongly-correlated reference, P.A. Johnson, P.W. Ayers, S. De Baerdemacker, D. Van Neck, P. Bultinck, DFTM2012, Ghent University, Het Pand, Ghent, Belgium, Sun, 01/04/2012 to Fri, 06/04/2012
The ground state elemental crystals as a benchmark set for solid state DFT properties, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, DFTM2012, 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, A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, M. Waroquier, DFTM2012, Ghent University, Het Pand, Ghent, Belgium, Sun, 01/04/2012 to Fri, 06/04/2012
UV-VIS spectra of azo dyes in aqueous environment: a combined TD-DFT and molecular dynamics study, T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck, DFTM2012, Gent, Belgium, Sun, 01/04/2012 to Fri, 06/04/2012
Trans effect: withdrawing electrons from the reactive region, B. Pinter, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft, DFTM2012, Ghent University, Het Pand, Ghent, Belgium, Sun, 01/04/2012 to Fri, 06/04/2012
Variational density study of the one-dimensional Hubbard model: the need for three-particle constraints, B. Verstichel, H. van Aggelen, W. Poelmans, D. Van Neck, DFTM2012, Ghent University, Het Pand, Ghent, Belgium, Sun, 01/04/2012 to Fri, 06/04/2012
Synthesis of new Vanadium containing Metal Organic Frameworks (V-MOFs) for applications in oxidation catalysis and adsorption/separation processes, K. Leus, M. Vandichel, Doctoral Symposium WE, Ghent Univeristy, Faculty of Science, Ghent, Belgium, Thu, 22/03/2012
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis, L. Joos, I. Filot, M. Waroquier, S. Cottenier, V. Van Speybroeck, R.A. van Santen, XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII), Noordwijkerhout, The Netherlands, Mon, 05/03/2012 to Wed, 07/03/2012
Molecular modeling of the Enantioselective titaniumtartrate catalyst, T. Bogaerts, M. Vandichel, M. Waroquier, P. Van der Voort, V. Van Speybroeck, 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, K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, XIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XIII), Noordwijkerhout, The Netherlands, Mon, 05/03/2012 to Wed, 07/03/2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison, K. Lejaeghere, V. Van Speybroeck, S. Cottenier, QCB10, Brussels, Belgium, Fri, 10/02/2012
The pH-sensitive properties of azo dyes in aqueous environment, T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck, QCB10, Brussel, Fri, 10/02/2012
Computational Study on the Formation of N-spiro bis-Aziridinium Ions and Their Nucleophile-induced Ring Opening Reactions, D. Hertsen, S. Catak, M. Waroquier, M. D'Hooghe, N. De Kimpe, V. Van Speybroeck, QCB10, Brussels, Belgium, Fri, 10/02/2012
Molecular modeling of the Enantioselective titaniumtartrate catalyst, T. Bogaerts, M. Vandichel, M. Waroquier, P. Van der Voort, V. Van Speybroeck, MolSim 2012, Amsterdam, NL, Mon, 09/01/2012 to Fri, 20/01/2012
The pH-sensitive properties of azo dyes in aqueous environment, T. De Meyer, K. Hemelsoet, L. Van der Schueren, E. Pauwels, K. De Clerck, V. Van Speybroeck, Molsim2012, Amsterdam, Mon, 09/01/2012 to Fri, 20/01/2012
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis, L. Joos, I. Filot, M. Waroquier, S. Cottenier, V. Van Speybroeck, R.A. van Santen, 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 , K. De Wispelaere, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, MOLSIM 2012 - Understanding Molecular Simulations, Amsterdam, the Netherlands, Mon, 09/01/2012 to Fri, 20/01/2012

2011

Selective Transformation of 2-Halomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines, S. Stankovic, M. D'Hooghe, S. Catak, H. Goossens, M. Waroquier, V. Van Speybroeck, K. Abbaspour Tehrani, N. De Kimpe, 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, K. Mollet, S. Catak, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe, 15th Sigma-Aldrich Organic Synthesis Meeting, Spa, Belgium, Thu, 01/12/2011 to Fri, 02/12/2011
Longitudinal static (hyper)polarizabilities of one-dimensional chemical systems, obtained with SU(2)xU(1) invariant matrix product states, S. Wouters, RPMBT16, San Carlos de Bariloche, Argentina, Mon, 28/11/2011 to Mon, 05/12/2011
2.5-index conditions in a variational density matrix study of the one-dimensional Hubbard model, B. Verstichel, RPMBT16, San Carlos de Bariloche, Argentina, Mon, 28/11/2011 to Mon, 05/12/2011
Static correlation in the Faddeev Random Phase Approximation, M. Degroote, RPMBT16, San Carlos de Bariloche, Argentina, Mon, 28/11/2011 to Mon, 05/12/2011
Electronic effects of ligand substitution on Lewis acid catalysis with metal-organic frameworks, M. Vandichel, F. Vermoortele, B. Van de Voorde, R. Ameloot, D. De Vos, M. Waroquier, V. Van Speybroeck, 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, S. Catak, L. Hermosilla, B. Champagne, D. Vanderzande, M. Waroquier, V. Van Speybroeck, Belgium Science Policy (Belspo)–Annual Meeting for Interuniversity Attraction Poles (IUAP), Leuven, Belgium, Mon, 21/11/2011 to Tue, 22/11/2011
Introducing BSSE as an extra energy term in molecular dynamics, M. Van Houteghem, A. Ghysels, T. Verstraelen, V. Van Speybroeck, M. Waroquier, C. Kirschhock, J.A. Martens, IAP Annual Meeting, Leuven, Belgium, Mon, 21/11/2011 to Tue, 22/11/2011
Selectivity prediction for the citronellal cyclization on various catalysts, M. Vandichel, S. Cottenie, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck, IAP Annual Meeting, Leuven, Belgium, Mon, 21/11/2011 to Tue, 22/11/2011
Plastic deformation of Fe-Ni-Cr alloys under irradiation: atomic-level study, A. Bakaev, D. Van Neck, G. Van Oost, D. Terentyev, Day of the PhD's 2011, SCK-CEN, Mol, Belgium, Thu, 06/10/2011
Peptide Deamidation: Effect of Neighboring Residues, S. Catak, J. Felix, S.N. Savvides, V. Van Speybroeck, M. Waroquier, E. Pauwels, 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, S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck, CPMD 2011, Barcelona, Spain, Mon, 05/09/2011 to Fri, 09/09/2011
Faddeev Random Phase Approximation for Molecules, M. Degroote, D. Van Neck, C. Barbieri, ISTCP-VII, Waseda, Japan, Fri, 02/09/2011 to Sat, 08/10/2011
Reactivity of Three-membered Heterocyclic Rings with respect to Sodium Methoxide, H. Goossens, S. Catak, F. De Proft, P. Geerlings, M. Waroquier, V. Van Speybroeck, 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
Competitive Pathways For Peptide Deamidation, S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck, 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
Monte carlo simulations to understand "breathing" phenomenon of metal organic Frameworks , A. Ghysels, V. Van Speybroeck, M. Waroquier, B. Smit, 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, A. Yıldırım, A. Konuklar, S. Catak, V. Van Speybroeck, M. Waroquier, I. Doğan, V. Aviyente, 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, K. De Wispelaere, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, 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, M. Vandichel, K. Leus, Y-Y Liu, M. Waroquier, P. Van der Voort, V. Van Speybroeck, 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, K. Hemelsoet, A. Ghysels, D. Mores, K. De Wispelaere, V. Van Speybroeck, B.M. Weckhuysen, M. Waroquier, 5th Int. FEZA Conference, Valencia, Spain, Sun, 03/07/2011 to Thu, 07/07/2011
Molecular modeling of enantioselective catalysis in chiral MOFs, T. Bogaerts, M. Vandichel, M. Waroquier, P. Van der Voort, V. Van Speybroeck, 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, K. Leus, M. Vandichel, Y-Y Liu, G.B. Marin, M. Waroquier, V. Van Speybroeck, P. Van der Voort, 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, E. Pauwels, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier, 5th symposium on Theoretical Biophysics (TheoBio 2011), Madeira, Portugal, Wed, 08/06/2011 to Sun, 12/06/2011
Study of structure-function relationships in interleukin 34, a novel cytokine, J. Felix, J. Elegheert, N. Bracke, A. Shkumatov, E. Pauwels, S.N. Savvides, 2nd Belgian Biophysical Society Young Scientist Day, Ghent Belgium, Tue, 31/05/2011
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG), K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, Umicore Scientific Awards Ceremony, Brussels, Belgium, Thu, 31/03/2011
A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47, K. Leus, Y-Y Liu, M. Vandichel, I. Muylaert, G.B. Marin, M. Waroquier, V. Van Speybroeck, P. Van der Voort, 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, T. Bogaerts, M. Vandichel, M. Waroquier, P. Van der Voort, V. Van Speybroeck, 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, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, 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, S. Cottenie, M. Vandichel, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck, 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, K. De Wispelaere, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, XIIth Netherlands' Catalysis and Chemistry Conference (NCCC XII), Noordwijkerhout, The Netherlands, Mon, 28/02/2011 to Wed, 02/03/2011
Effects of zeolite topology on methylation reactions in the MTO process from a theoretical perspective, J. De Ridder, J. Van der Mynsbrugge, B. De Sterck, K. Hemelsoet, M. Waroquier, V. Van Speybroeck, 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, A. Ghysels, V. Van Speybroeck, M. Waroquier, B. Smit, 2011 Mini Stat Mech Meeting, Berkeley, California, US, Fri, 14/01/2011 to Sun, 16/01/2011

2010

Developement of reliable force fields for molecular simulations of metal-organic frameworks, L. Vanduyfhuys, FirW PhD symposium 2010, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 01/12/2010
Insight into zeolite nanogrowth through the analysis of vibrational spectra in terms of internal coordinates, M. Van Houteghem, T. Verstraelen, D. Van Neck, C. Kirschhock, J.A. Martens, M. Waroquier, 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, K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, FirW PhD symposium 2010, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 01/12/2010
Metal Organic frameworks as catalysts for alkene epoxidations, M. Vandichel, FirW PhD symposium 2010, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 01/12/2010
Modeling citronellal cyclization in Cu3BTC2 and UiO-66, M. Vandichel, S. Cottenie, F. Vermoortele, D. De Vos, M. Waroquier, V. Van Speybroeck, IAP FS2 6/27 Annual Network Meeting, Brussels, Belgium, Mon, 29/11/2010 to Tue, 30/11/2010
Computationele zoektocht naar een waardig alternatief voor staal, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, ie-prijzen 2010, Brussels, Belgium, Thu, 25/11/2010
Crystalline Fe under TPa pressures: simple or complex?, S. Cottenier, M. Probert, V. Van Speybroeck, M. Waroquier, 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
LC-MS characterization and cell-binding properties of chelate modified somatropin, E. Wynendaele, K. Mertens, E. Pauwels, C. Van de Wiele, B. De Spiegeleer, International Symposium on Drug Analysis, Antwerp, Belgium, Tue, 21/09/2010 to Fri, 24/09/2010
Revisiting the EFG at Cd sites in metals: TDPAC experiments, APW+lo calculations and the nuclear quadrupole moment of 245 keV excited state of 111Cd, L.A. Errico, S. Cottenier, M. Renteria, 3rd Joint International Conference on Hyperfine Interactions and International Symposium on Nuclear Quadrupole Interactions, CERN, Geneva, Switzerland, Mon, 13/09/2010 to Fri, 17/09/2010
Crystalline Fe under TPa pressures: simple or complex?, S. Cottenier, M.I.J. Probert, V. Van Speybroeck, M. Waroquier, Psi-k Conference, Berlin, Germany, Sun, 12/09/2010 to Thu, 16/09/2010
Electron penetration into the nucleus and its effect on the quadrupole interaction, K. Koch, H. Rosner, K. Koepernik, D. Van Neck, S. Cottenier, Psi-k Conference, Berlin, Germany, Sun, 12/09/2010 to Thu, 16/09/2010
The metabolisation of different iodinated peptide species, B. De Spiegeleer, S. Van Dorpe, E. Pauwels, 31st European Peptide Symposium, Copenhagen, Denmark, Sun, 05/09/2010 to Thu, 09/09/2010
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, 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, K. Leus, I. Muylaert, M. Vandichel, G.B. Marin, M. Waroquier, V. Van Speybroeck, P. Van der Voort, MOF2010 conference, Marseille, France, Sun, 05/09/2010 to Wed, 08/09/2010
How does alkene epoxidation with TBHP occur in MIL-47?, M. Vandichel, K. Leus, I. Muylaert, P. Van der Voort, M. Waroquier, V. Van Speybroeck, MOF2010 conference, Marseille, France, Sun, 05/09/2010 to Wed, 08/09/2010
A detailed study of the catalytic performance of V, Co and Cu MOFs in the oxidation of cyclohexene, K. Leus, I. Muylaert, A. Verberckmoes, G.B. Marin, Y-Y Liu, V. Van Speybroeck, P. Van der Voort, MOF2010 conference, Marseille, France, Sun, 05/09/2010 to Wed, 08/09/2010
A new challenge to molecular spectroscopy: The quadrupole shift as a second order correction to the isomer shift, K. Koch, H. Rosner, D. Van Neck, K. Koepernik, S. Cottenier, High Resolution Molecular Spectroscopy 2009 , Castellamare di Stabia, Italy, Tue, 31/08/2010 to Sat, 04/09/2010
Efficient calculation of QM/MM frequencies with the Mobile Block Hessian, A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, D. Van Neck, V. Van Speybroeck, M. Waroquier, 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), K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, CAMD Summer School 2010, Lyngby, Denmark, Sat, 14/08/2010 to Fri, 20/08/2010
Ab initio calculations on the enthalpy of formation in the FeCr-system, K. Rijpstra, S. Cottenier, V. Van Speybroeck, D. Van Neck, 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, J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck, IZC16 & IMMS7, Sorrento, Italy, Sun, 04/07/2010 to Fri, 09/07/2010
QM Metadynamics Study on Succinimide Hydrolysis, S. Catak, B. De Sterck, R.E. Bulo, M. Waroquier, V. Van Speybroeck, Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms, Edinburgh, Scotland, Wed, 30/06/2010 to Sat, 03/07/2010
Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study, E. Pauwels, T. Verstraelen, B. De Sterck, C.W.M. Kay, V. Van Speybroeck, M. Waroquier, 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, B. De Sterck, S. Catak, V. Van Speybroeck, M. Waroquier, 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), K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, OCAS PhD Day, Zelzate, Belgium, Thu, 10/06/2010
Theoretical elucidation of the reaction mechanism of methanol-to-olefin conversion in acidic zeolites, D. Lesthaeghe, M. Waroquier, V. Van Speybroeck, Frontiers of Chemistry (P042), Paris, France, Fri, 21/05/2010
Direct-Effect Radiation Chemistry of Solid-State Carbohydrates Using EMR and DFT, H. De Cooman, M.A. Tarpan, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens, The 11th International Workshop on Radiation Damage to DNA, Atlanta, Georgia, USA, Sat, 15/05/2010 to Wed, 19/05/2010
Development of metal organic frameworks as heterogeneous catalysts, K. Leus, I. Muylaert, M. Vandichel, V. Van Speybroeck, G.B. Marin, P. Van der Voort, XIth Netherlands' Catalysis and Chemistry Conference (NCCC XI), Noordwijkerhout, The Netherlands, Mon, 01/03/2010 to Wed, 03/03/2010
Theoretical study of adsorption complexes in H-ZSM-5, J. Van der Mynsbrugge, K. Hemelsoet, M. Vandichel, M. Waroquier, V. Van Speybroeck, XIth Netherlands' Catalysis and Chemistry Conference (NCCC XI), Noordwijkerhout, The Netherlands, Mon, 01/03/2010 to Wed, 03/03/2010
HPLC-MS characterisation of chelate modified somatropin, E. Wynendaele, E. Pauwels, S. Van Dorpe, V. Vergote, C. Van de Wiele, B. De Spiegeleer, 10th Flemish youth conference of chemistry, Blankenberge, Belgium, Mon, 01/03/2010 to Tue, 02/03/2010
Theoretical validation of a fully functional route to both ethene and propene formation for MTO conversion in H-ZSM-5, J. Van der Mynsbrugge, D. Lesthaeghe, M. Vandichel, M. Waroquier, V. Van Speybroeck, Quantum Chemistry in Belgium 9th edition, Louvain-la-Neuve, Belgium, Tue, 26/01/2010
Theoretical validation of a fully functional route to both ethene and propene formation for MTO conversion in H-ZSM-5, J. Van der Mynsbrugge, D. Lesthaeghe, M. Vandichel, M. Waroquier, V. Van Speybroeck, 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, A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, V. Van Speybroeck, D. Van Neck, M. Waroquier, 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, K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, 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, D.D. Claeys, C.V. Stevens, V. Van Speybroeck, M. Waroquier, 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?, H. De Cooman, S.G. Aalbergsjø, E. Pauwels, E. Sagstuen, E.O. Hole, F. Callens, M. Waroquier, 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, L. Hermosilla, V. Van Speybroeck, M. Waroquier, D. Vanderzande, IAP-PAI P6/27 Annual Meeting, Leuven, Belgium, Mon, 14/12/2009 to Tue, 15/12/2009
Deconvolution of spectra derived from molecular dynamics, M. Van Houteghem, IAP-PAI P6/27 Annual Meeting, Leuven, Belgium, Mon, 14/12/2009 to Tue, 15/12/2009
A study of liquids on an atomic scale: molecular dynamics on organic solvents, M. Van Houteghem, FirW PhD symposium 2009, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 09/12/2009
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices, N. Sakhabutdinova, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier, 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, A. Van Yperen-De Deyne, E. Pauwels, V. Van Speybroeck, M. Waroquier, 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, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, International Symposium on Relations between Homogeneous and Heterogeneous Catalysis XIV, Stockholm, Sweden, Sun, 13/09/2009 to Fri, 18/09/2009
Electron Magnetic Resonance study of the Structure and Thermal Stability of Radiation-Induced Free Radicals in Trehalose Single Crystals, M.A. Tarpan, G. Scheir, H. De Cooman, H. Vrielinck, F. Callens, 7th European Federation of EPR (EFEPR) Groups Meeting and Closing Meeting of COST P15, Antwerp, Belgium, Sun, 06/09/2009 to Fri, 11/09/2009
DFT characterisation of structural and EPR properties of Rh defects in alkali halide lattices, N. Sakhabutdinova, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier, 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
Modeling Radiation-Damage Processes in Organic Solids via DFT Calculations of EMR Parameters, H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, F. Callens, M. Waroquier, 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, B. De Sterck, S. Catak, M. Waroquier, V. Van Speybroeck, 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, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, 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
QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins, S. Catak, B. De Sterck, E. Pauwels, G. Monard, M.F. Ruiz-López, V. Aviyente, M. Waroquier, V. Van Speybroeck, 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, M.A. Tarpan, H. De Cooman, H. Vrielinck, E. Pauwels, M. Waroquier, E. Sagstuen, F. Callens, European conference on the spectroscopy of biological molecules, Palermo, Italy, Fri, 28/08/2009 to Wed, 02/09/2009
Chemical implications of variational second-order density matrix theory: study of diatomic molecules along the potential energy curve, H. van Aggelen, B. Verstichel, P.W. Ayers, P. Bultinck, D.L. Cooper, D. Van Neck, Workshop on Quantum Marginals and Density Matrices, Toronto, Canada, Mon, 27/07/2009 to Fri, 31/07/2009
Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method, A. Ghysels, H. Lee Woodcock III, Y. Shao, B.R. Brooks, V. Van Speybroeck, D. Van Neck, M. Waroquier, 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, D.D. Claeys, K. Moonen, B.I. Roman, P. Van De Caveye, V. Van Speybroeck, M. Waroquier, C.V. Stevens, 13th ICQC congres, Helsinki, Finland, Mon, 22/06/2009 to Sat, 27/06/2009
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations, B. De Sterck, S. Catak, M. Waroquier, V. Van Speybroeck, 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, M. Vandichel, V. Van Speybroeck, T. Verstraelen, L. Alaerts, D. De Vos, M. Waroquier, 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, K. Hemelsoet, A. Nollet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, inGAP NANOCAT Summerschool 2009, Trondheim, Norway, Sun, 21/06/2009 to Fri, 26/06/2009
Variational determination of the second-order density matrix, B. Verstichel, CSC2009, Hamilton (Toronto), Canada, Sat, 30/05/2009 to Wed, 03/06/2009
Theoretical verification of the alkene hydrocarbon pool cycle for MTO conversion in ZSM-5, J. Van der Mynsbrugge, D. Lesthaeghe, M. Vandichel, V. Van Speybroeck, M. Waroquier, Xth Netherlands' Catalysis and Chemistry Conference (NCCC X), Noordwijkerhout, The Netherlands, Mon, 02/03/2009 to Wed, 04/03/2009
Identification of the driving forces in methanol-to-olefin conversion by modeling the zeolite cage and contents, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, 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, M. Vandichel, V. Van Speybroeck, L. Alaerts, D. De Vos, M. Waroquier, 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?, A. Nollet, K. Hemelsoet, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, Xth Netherlands' Catalysis and Chemistry Conference (NCCC X), Noordwijkerhout, The Netherlands, Mon, 02/03/2009 to Wed, 04/03/2009
An efficient approach for the calculation of frequencies in macromolecules, A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier, 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, D.D. Claeys, K. Moonen, B.I. Roman, V. Van Speybroeck, M. Waroquier, C.V. Stevens, 12th Sigma-Aldrich Organic Synthesis Meeting, Spa, Belgium, Thu, 04/12/2008 to Fri, 05/12/2008
An efficient approach for the calculation of frequencies in macromolecules, A. Ghysels, Doctoral Symposium, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 03/12/2008
A study of liquids on an atomic scale: molecular dynamics on organic solvents, M. Van Houteghem, Doctoral Symposium, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 03/12/2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites, M. Vandichel, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, 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, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, 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, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, 4th International FEZA Conference, Paris, France, Tue, 02/09/2008 to Sat, 06/09/2008
Theoretical study on the genesis of new hydrocarbon pool compounds during MTO conversion in zeolites, M. Vandichel, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, 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, D.D. Claeys, N. Dieltiens, C.V. Stevens, V. Van Speybroeck, M. Waroquier, 11th Belgian Organic Synthesis Symposium (BOSS XI), Ghent University, Ghent, Belgium, Sun, 13/07/2008 to Fri, 18/07/2008
Elucidation of radiation induced processes in alanine using DFT calculations, E. Pauwels, E. Sagstuen, E.O. Hole, M. Waroquier, Radiation Chemistry Conference, Waterville Valley, NH, US, Sun, 06/07/2008 to Fri, 11/07/2008
Radicals induced in sucrose single crystals by X-irradiation: unravelling radical formation mechanisms using EMR experiments and DFT calculations, H. De Cooman, E. Pauwels, H. Vrielinck, E. Sagstuen, M. Waroquier, F. Callens, 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, M.A. Tarpan, H. Vrielinck, E. Pauwels, M. Waroquier, F. Callens, Euromar 2008, Magnetic Resonance Conference, St.Petersburg, Russia, 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, H. De Cooman, H. Vrielinck, E. Pauwels, M. Waroquier, S. Van Doorslaer, F. Callens, 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, D.D. Claeys, N. Dieltiens, C.V. Stevens, V. Van Speybroeck, M. Waroquier, VJC Vlaams Jongerencongres voor de Chemie, UA, Antwerp, Belgium, Tue, 08/04/2008
Normal modes in partially optimized molecular systems, A. Ghysels, V. Van Speybroeck, D. Van Neck, B.R. Brooks, M. Waroquier, SimBioMa 2008, Konstanz, Germany, Wed, 02/04/2008 to Sat, 05/04/2008
Ab initio evaluation of metalated 3-halo-1-azaallylic anions as synthetic building blocks, B. De Sterck, V. Van Speybroeck, G. Verniest, S. Mangelinckx, 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, M. Vandichel, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, IXth Netherlands' Catalysis and Chemistry Conference, 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, D.D. Claeys, N. Dieltiens, C.V. Stevens, V. Van Speybroeck, M. Waroquier, IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX), Noordwijkerhout, The Netherlands, Mon, 03/03/2008 to Wed, 05/03/2008
Searching for an ideal source of methyl groups for olefin synthesis in an MTO-like setting, S. Malengreaux, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX), Noordwijkerhout, The Netherlands, Mon, 03/03/2008 to Wed, 05/03/2008
Theoretical investigation of silica nanoparticles in zeolite aggregation, E. Naziga, D. Lesthaeghe, P. Vansteenkiste, T. Verstraelen, V. Van Speybroeck, M. Waroquier, IXth Netherlands' Chemistry and Catalysis Conference (NCCC IX), Noordwijkerhout, The Netherlands, Mon, 03/03/2008 to Wed, 05/03/2008
Temperature study of a glycine radical in the solid state adopting a DFT periodic approach, E. Pauwels, T. Verstraelen, H. De Cooman, V. Van Speybroeck, M. Waroquier, QCB8, Hasselt, Belgium, Fri, 08/02/2008

2007

Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks, B. De Sterck, V. Van Speybroeck, M. Waroquier, Doctoral Symposium, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 05/12/2007
Normal modes in partially optimized molecular systems, A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier, Doctoral Symposium, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 05/12/2007
New Methods in Force-Field Development, T. Verstraelen, V. Van Speybroeck, Doctoral Symposium, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 05/12/2007
Molecular modeling in homogeneous and heterogeneous catalysis, D. Lesthaeghe, T. Verstraelen, V. Van Speybroeck, M. Waroquier, Umicore network event, Ghent, Belgium, Thu, 20/09/2007
Modeling of PAH growth: hydrogen abstraction reactions leading to phenyl and benzyl radicals, K. Hemelsoet, V. Van Speybroeck, M. Waroquier, DFT2007, Amsterdam, the Netherlands, Sun, 26/08/2007 to Thu, 30/08/2007
Impact of temperature and molecular envirionment on simulated EPR properties of a solid-state glycine radical, E. Pauwels, T. Verstraelen, V. Van Speybroeck, M. Waroquier, 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, R. Declerck, E. Pauwels, V. Van Speybroeck, M. Waroquier, V. Weber, J. Hutter, M. Iannuzzi, DFT2007, Amsterdam, the Netherlands, Sun, 26/08/2007 to Thu, 30/08/2007
Electrophilicity and Nucleophilicity Index for Radicals, F. De Vleeschouwer, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft, DFT2007, Amsterdam, the Netherlands, Sun, 26/08/2007 to Thu, 30/08/2007
Normal modes in partially optimized molecular systems, A. Ghysels, D. Van Neck, V. Van Speybroeck, T. Verstraelen, M. Waroquier, Molecular Quantum Mechanics Conference, Budapest, Hungary, Tue, 29/05/2007 to Sun, 03/06/2007
How do X-rays damage sugars on the molecular level ? A model study for radiation damage to the DNA sugar units, H. De Cooman, E. Pauwels, H. Vrielinck, M. Waroquier, F. Callens, Doctoral Symposium, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Tue, 24/04/2007
Ab initio evaluation of 3-halo-1-azaallylic anions as synthetic building blocks, B. De Sterck, V. Van Speybroeck, M. Waroquier, 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, E. Pauwels, T. Verstraelen, V. Van Speybroeck, M. Waroquier, 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, M.A. Tarpan, H. De Cooman, H. Vrielinck, E. Pauwels, F. Callens, M. Waroquier, 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, A. Horré, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier, VIIIth Netherlands' Catalysis and Chemistry Conference (NCCC VIII), Noordwijkerhout, The Netherlands, Mon, 05/03/2007 to Wed, 07/03/2007

2006

Theoretical study on elementary reactions in the methanol-to-olefin process, D. Lesthaeghe, B. De Sterck, V. Van Speybroeck, G.B. Marin, M. Waroquier, 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, K. Van Cauter, B. Van den Bossche, V. Van Speybroeck, M. Waroquier, 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, M. Sabbe, A.G. Vandeputte, M-F. Reyniers, G.B. Marin, V. Van Speybroeck, M. Waroquier, 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, T. Verstraelen, D. Van Neck, P.W. Ayers, V. Van Speybroeck, M. Waroquier, 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, B. De Sterck, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier, 11th International Conference on Theoretical Aspects of Catalysis, Berlin, Germany, Sun, 11/06/2006 to Wed, 14/06/2006
Theoretical study on the effect of methylene functionalization in zeolites, G. Delcour, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier, 11th International Conference on Theoretical Aspects of Catalysis, Berlin, Germany, Sun, 11/06/2006 to Wed, 14/06/2006
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier, Chemical Reactivity, Brussels, Belgium, Wed, 05/04/2006 to Fri, 07/04/2006
Ab initio Study of Polymer Propagation Reactions, K. Van Cauter, V. Van Speybroeck, M. Waroquier, Chemical Reactivity, Brussels, Belgium, Wed, 05/04/2006 to Fri, 07/04/2006
ENDOR Analysis of Fe3+ Impurity Centres in Fluoroelpasolite Lattices, F. Loncke, H. Vrielinck, H. De Cooman, N.M. Khaidukov, F. Callens, 39th Annual International Meeting of the ESR Group of the Royal Society of Chemistry: Advanced Techniques and Applications of EPR, Edinburgh, Schotland, Sun, 02/04/2006 to Wed, 05/04/2006
Role of the zeolite framework on elementary reactions in the hydrocarbon pool model for the MTO process, B. De Sterck, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier, VIIth Netherlands' Catalysis and Chemistry Conference (NCCC VII), Noordwijkerhout, The Netherlands, Mon, 06/03/2006 to Wed, 08/03/2006
Understanding the failure of direct C-C coupling in the zeolite-catalyzed methanol-to-olefin process, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier, 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, E. Pauwels, V. Van Speybroeck, M. Waroquier, Quantum Chemistry in Belgium VII, Mons, Belgium, Fri, 27/01/2006

2005

Synthesis of Functionalised Bicyclic Hydantoin Derivatives via a Ring Transformation-RCM Sequence, N. Dieltiens, D.D. Claeys, C.V. Stevens, Sigma-Aldrich Organic Synthesis Meeting, Sol Cress, Spa, Belgium, Thu, 01/12/2005 to Fri, 02/12/2005
Spectroscopic Study of Interactions Between Rare Earth Ions in Er-Doped Cs2NaYF6, H. Vrielinck, I. Izeddin, F. Loncke, H. De Cooman, F. Callens, T. Gregorkiewicz, 2nd Aspect Workshop on Advanced Spectroscopy, Kazimierz Dolny, Poland, Thu, 29/09/2005 to Sun, 02/10/2005
First-principles calculation of EPR parameters in extended periodic systems, R. Declerck, V. Van Speybroeck, M. Waroquier, DFT2005, Geneva, Switzerland, Sun, 11/09/2005 to Thu, 15/09/2005
An Evaluation of the Level of Theory on DFT-based Reactivity Descriptors, K. Hemelsoet, V. Van Speybroeck, D. Moran, L. Radom, M. Waroquier, DFT2005, Geneva, Switzerland, Sun, 11/09/2005 to Thu, 15/09/2005
Identification of radiation-induced radicals in crystalline sugars : confronting ab-initio calculations with magnetic resonance experiments, E. Pauwels, V. Van Speybroeck, M. Waroquier, DFT2005, Geneva, Switzerland, Sun, 11/09/2005 to Thu, 15/09/2005
First-principles calculation of EPR parameters in extended periodic systems, R. Declerck, V. Van Speybroeck, M. Waroquier, DFT2005 / Physicalia Magazine 28, 165-181, Geneva, Switzerland, Sun, 11/09/2005 to Thu, 15/09/2005
An extended hindered rotor model involving Coriolis and vibrational-rotational coupling, P. Vansteenkiste, D. Van Neck, V. Van Speybroeck, M. Waroquier, DFT2005, Geneva, Switzerland, Sun, 11/09/2005 to Thu, 15/09/2005
Coupling of electrons to RPA excitations in atoms, S. Verdonck, D. Van Neck, V. Van Speybroeck, M. Waroquier, DFT2005, Geneva, Switzerland, Sun, 11/09/2005 to Thu, 15/09/2005
Ab initio investigation of chalcogen doped alkali halides, F. Stevens, H. Vrielinck, V. Van Speybroeck, E. Pauwels, F. Callens, M. Waroquier, 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, D. Van Neck, V. Van Speybroeck, M. Waroquier, 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, D. Lesthaeghe, V. Van Speybroeck, G.B. Marin, M. Waroquier, 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, K. Hemelsoet, V. Van Speybroeck, D. Moran, L. Radom, M. Waroquier, 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, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, 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, T. Verstraelen, V. Van Speybroeck, M. Waroquier, 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, V. Van Speybroeck, M-F. Reyniers, G.B. Marin, M. Waroquier, 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, D. Lesthaeghe, V. Van Speybroeck, M. Waroquier, 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, F. Stevens, H. Vrielinck, F. Callens, E. Pauwels, V. Van Speybroeck, M. Waroquier, 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, K. Hemelsoet, V. Van Speybroeck, M. Waroquier, 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, F. Stevens, H. Vrielinck, F. Callens, M. Waroquier, Twelfth Meeting Of the Benelux EPR Society, Antwerp, Belgium, Fri, 23/04/2004

2003

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

2002

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

2001

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

2000

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