Steven Vandenbrande

Construction of accurate force fields from ab initio data

I am interested in new methodologies to derive classical force fields by extracting the relevant information from ab initio calculations. I have contributed to efforts in this area of research for covalent interactions (https://molmod.ugent.be/publications/quickff-program-quick-and-easy-deri...) and for the construction of polarizable force fields (https://molmod.ugent.be/publications/direct-computation-parameters-accur...). My research now focuses on force fields that can reproduce non-covalent interaction energies obtained using CCSD(T)/CBS with a minimal amount of parameter fitting.

Understanding novel organosilica materials on the atomic scale

This research features an intense collaboration with Prof. Martens from the Centre for Surface Chemistry and Catalysis (COK-KULeuven). This experimental group recently succeeded in synthesizing a new class of crystalline microporous organosilica. These materials offer great promise to serve as catalysts with an operating window extended to unusually water-rich feedstocks and conditions. Using advanced ab initio methods to model organosilica, I complement and guide their experimental development by obtaining fundamental insights on the atomic scale.

 

Quick links

Go to A1 Publications / Other Publications / Invited talks / Conference talks / Posters / Funding

A1 Publications

Published

2021

High-rate nanofluidic energy absorption in porous zeolitic frameworks , Y. Sun, S.M.J. Rogge, A. Lamaire, S. Vandenbrande, J. Wieme, C.R. Siviour, V. Van Speybroeck, J.-C. Tan , Nature Materials , 20 (7), 1015–1023 , 2021 , IF: 47.656 , 1/163 [Q1]
Chlorination of a Zeolitic-Imidazolate Framework Tunes Packing and van der Waals Interaction of Carbon Dioxide for Optimized Adsorptive Separation , L.H. Wee, S. Vandenbrande, S.M.J. Rogge, J. Wieme, K. Asselman, E. Jardim, J. Silvestre-Albero, J. Navarro, V. Van Speybroeck, J.A. Martens, C. Kirschhock , JACS (Journal of the American Chemical Society) , 143 (13), 4962-4968 , 2021 , IF: 16.383 , 16/179 [Q1]

2020

Light Olefin Diffusion during the MTO Process on H-SAPO-34: a Complex Interplay of Molecular Factors , P. Cnudde, R. Demuynck, S. Vandenbrande, M. Waroquier, G. Sastre, V. Van Speybroeck , JACS (Journal of the American Chemical Society) , 142 (13), 6007-6017 , 2020 , IF: 14.695 , 12/172 [Q1]
Charting the Metal-Dependent High-Pressure Stability of Bimetallic UiO-66 Materials , S.M.J. Rogge, P.G. Yot, J. Jacobsen, F. Muniz-Miranda, S. Vandenbrande, J. Gosch, V. Ortiz, I. Collings, S. Devautour-Vinot, G. Maurin, N. Stock, V. Van Speybroeck , ACS Materials Letters , 2 (4), 438-445 , 2020 , IF: 8.312 , 50/335 [Q1]

2019

Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulations Perspective , J. Wieme, S. Vandenbrande, A. Lamaire, V. Kapil, L. Vanduyfhuys, V. Van Speybroeck , ACS Applied Materials & Interfaces , 11 (42), 38697-38707 , 2019 , IF: 8.456 , 27/293 [Q1]
Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes , S.M.J. Rogge, R. Goeminne, R. Demuynck, J.J. Gutiérrez-Sevillano, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, T. Verstraelen, V. Van Speybroeck , Advanced Theory and Simulations , 2 (4), 1800177 , 2019 , IF: 2.951 , 24/71 [Q2]
Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations , V. Kapil, J. Wieme, S. Vandenbrande, A. Lamaire, V. Van Speybroeck, M. Ceriotti , Journal of Chemical Theory and Computation , 15 (5), 3237-3249 , 2019 , IF: 5.399 , 5/37 [Q1]
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations , V. Kapil, M. Rossi, O. Marsalek, R. Petraglia, Y. Litman, T. Spura, B. Cheng, A. Cuzzocrea, R.H. Meißner, D. Wilkins, P. Juda, S.P. Bienvenue, J. Kessler, I. Poltavsky, S. Vandenbrande, J. Wieme, C. Corminboeuf, T. Kühne, D. Manolopoulos, T. Markland, J. Richardson, A. Tkatchenko, G.A. Tribello, V. Van Speybroeck, M. Ceriotti , Computer Physics Communications , 236, 214-223 , 2019 , IF: 3.748 , 1/55 [Q1]

2018

Ab initio evaluation of Henry coefficients using importance sampling , S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen , Journal of Chemical Theory and Computation , 14 (12), 6359–6369 , 2018 , IF: 5.399 , 5/36 [Q1]
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of Metal Organic Frameworks , L. Vanduyfhuys, S. Vandenbrande, J. Wieme, M. Waroquier, T. Verstraelen, V. Van Speybroeck , Journal of Computational Chemistry , 39 (16), p. 999-1011 , 2018 , IF: 3.229 , 53/166 [Q2]
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66 , C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck , ChemPhysChem , 19 (4), 420-429 , 2018 , IF: 3.077 , 10/36 [Q2]
Thermodynamic insight into stimuli-responsive behavior of soft porous crystals , L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck , Nature Communications , 9, 1, 204 , 2018 , IF: 11.878 , 5/69 [Q1]

2017

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields , S. Vandenbrande, T. Verstraelen, J. J. Gutierrez-Sevillano, M. Waroquier, V. Van Speybroeck , Journal of Physical Chemistry C , 121 (45), 25309-25322 , 2017 , IF: 4.536 , 43/275 [Q1]
Alternating Copolymer of Double Four Ring Silicate and Dimethyl Silicone Monomer - PSS-1 , S. Smet, S. Vandenbrande, P. Verlooy, S. Kerkhofs, E. Breynaert, C. Kirschhock, C. Martineau, F. Taulelle, V. Van Speybroeck, J.A. Martens , Chemistry - A European Journal , 23 (47), 11286-11293 , 2017 , IF: 5.317 , 29/166 [Q1]
The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Non-Covalent Interactions , S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen , Journal of Chemical Theory and Computation (JCTC) , 13 (1), 161–179 , 2017 , IF: 5.245 , 4/35 [Q1]

2016

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , Chemistry of Materials , 28 (16), 5721-5732 , 2016 , IF: 9.466 , 15/275 [Q1]
Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers , Journal of Chemical Theory and Computation (JCTC) , 12(8), 3894-3912 , 2016 , IF: 5.301 , 5/35 [Q1]

2015

QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input , L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck , Journal of Computational Chemistry , 36, 13, 1015–1027 , 2015 , IF: 3.648 , 40/163 [Q1]

2014

Direct Computation of Parameters for Accurate Polarizable Force Fields , T. Verstraelen, S. Vandenbrande, P.W. Ayers , Journal of Chemical Physics , 141, 194144 , 2014 , IF: 2.952 , 8/34 [Q1]

Other Publications

Dissertations

(D1) , Understanding Noncovalent Interactions in Force Fields through Quantum Mechanics: Application to Gas Adsorption in Metal-Organic Frameworks , S. Vandenbrande , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Toon Verstraelen , 08/05/2019

Keynote / Plenary / Invited talks

2018

Invited talk
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , S.M.J. Rogge, R. Demuynck, A. De Vos, K. Hendrickx, K. Lejaeghere, G. Maurin, S. Vandenbrande, S. Vandenhaute, P. Van der Voort, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck , CECAM workshop: Multi-scale modelling of flexible and disordered porous materials , Paris, France , Mon, 11/06/2018 to Wed, 13/06/2018

2015

Keynote
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

2014

Invited talk
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

Talks

2021

Harder, better, faster, stronger: Designing hydrophobic cage-type materials as efficient high-rate shock absorbers , S.M.J. Rogge, Y. Sun, A. Lamaire, S. Vandenbrande, J. Wieme, C.R. Siviour, J.-C. Tan, V. Van Speybroeck , EuroMOF2021 , Online , Wed, 15/09/2021

2019

Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , S.M.J. Rogge, R. Demuynck, G. Maurin, S. Vandenbrande, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck , Hybrid Materials Group , Cambridge, United Kingdom , Wed, 21/08/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , S.M.J. Rogge, R. Demuynck, G. Maurin, S. Vandenbrande, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck , The Grey Group , Cambridge, United Kingdom , Tue, 20/08/2019
Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations , S.M.J. Rogge, R. Demuynck, G. Maurin, S. Vandenbrande, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck , The Goodwin Group , Oxford, United Kingdom , Mon, 22/07/2019
ZIF-8 as a high-impact shock absorber? Unraveling the anomalous high-rate water intrusion in ZIF-8 by simulation and experiment , S.M.J. Rogge, Y. Sun, A. Lamaire, S. Vandenbrande, J. Wieme, J.-C. Tan, V. Van Speybroeck , MMC , Oxford, United Kingdom , Tue, 18/06/2019

2018

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks , J. Wieme, K. Lejaeghere, L. Vanduyfhuys, R. Demuynck, S.M.J. Rogge, S. Vandenbrande, M. Waroquier, V. Van Speybroeck , MOF2018 , Auckland, New Zealand , Sun, 09/12/2018 to Thu, 13/12/2018
Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks , J. Wieme, C. Caratelli, R. Demuynck, A. De Vos, J. Hajek, A.E.J. Hoffman, A. Lamaire, K. Lejaeghere, S.M.J. Rogge, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Congrès français des MOFs , Paris, France , Wed, 16/05/2018 to Thu, 17/05/2018
Variational Hirshfeld Partitioning & Weak Interactions , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , visit Fredy Manbey , Bristol, UK , Wed, 16/05/2018 to Thu, 17/05/2018
A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs , S.M.J. Rogge, J. Wieme, R. Demuynck, L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, M. Waroquier, G. Maurin, V. Van Speybroeck , docMOF Symposium , Raitenhaslach, Germany , Mon, 30/04/2018 to Wed, 02/05/2018
Intermolecular interactions with coarse-grained electron densities , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , Institute of Physical Chemistry seminar series, Department of Chemistry, University of Basel , Basel, Switzerland , Tue, 03/04/2018 to Thu, 05/04/2018
From electron densities to inter-molecular force felds , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , ACS National Meeting , New Orleans, US , Sun, 18/03/2018 to Thu, 22/03/2018
Non-covalent force field expressed in terms of spherical density functions , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water a , New Orleans, LA, USA , Sun, 18/03/2018 to Thu, 22/03/2018

2017

Non-covalent force feld expressed in terms of spherical density functons , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, P.W. Ayers , Visit Fritz-Haber-Insttut der Max-Planck-Gesellschaf, Theory Group , Berlin, Germany , Wed, 13/12/2017 to Fri, 15/12/2017
Thermodynamic Insight into Stimuli-Responsive Behavior of Soft Porous Crystals , L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck , EuroMOF 2017 , Delft, The Netherlands , Tue, 31/10/2017
A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , EUROMAT 2017 , Thessaloníki, Greece , Thu, 21/09/2017
A thermodynamic characterization of mechanical, thermal and adsorption properties of flexible metal-organic frameworks , L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, M. Waroquier, V. Van Speybroeck , EUROMAT 2017 , Thessaloniki, Greece , Sun, 17/09/2017 to Fri, 22/09/2017
Thermodynamic approach to accurately determine pressure profiles for metal-organic frameworks to assess their flexibility and loss of crystallinity , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , Thermodynamics 2017 , Edinburgh, UK , Wed, 06/09/2017

2016

Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis , L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, J. Wieme, A. Ghysels, T. Verstraelen, G. Maurin, R. Schmid, M. Waroquier, V. Van Speybroeck , DAMP , Montpellier, France , Thu, 17/11/2016
Constructing complete non-covalent force fields based on ab initio monomer densities , S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, T. Verstraelen , Many-Body Interactions: From Quantum Mechanics to Force Fields , Telluride (CO), US , Tue, 12/07/2016 to Sat, 16/07/2016
Modeling Charge-Transfer Interactions With The ACKS2 Model , T. Verstraelen, S. Vandenbrande, J.J. Gutiérrez-Sevillano, P.W. Ayers , Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids , Nancy, France , Mon, 20/06/2016 to Thu, 23/06/2016
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
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

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
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

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
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
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
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

Posters

2018

Influence of a confined methanol solvent on the reactivity of active sites in UiO-66 , C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck , NCCC XIX , Noordwijkerhout,The Netherlands , Mon, 05/03/2018 to Wed, 07/03/2018

2017

Assessing the flexibility and loss of crystallinity in metal-organic frameworks from a thermodynamic point of view , S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017

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
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
Extracting complete non-covalent force fields from ab initio computed electron densities , S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Quantum Chemistry in Belgium 12 , Leuven, Belgium , Tue, 16/02/2016
Minimal Basis Iterative Stockholder (MBIS) Atoms-in-Molecules for Force-Field Development , T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Quantum Chemistry in Belgium 12 , Leuven, Belgium , Tue, 16/02/2016

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
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
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

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
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
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
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
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
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

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

Funding