Toon Verstraelen

Publications

A1 publications

Published

2026

[A1 Publication] Reliable Viscosity Calculation from High-Pressure Equilibrium Molecular Dynamics: Case Study of 2,2,4-Trimethylhexane

Authors

Toraman G.; Fauconnier D.; Verstraelen T.

Journal of Chemical Theory and Computation 2026. IF: 5.8 63/191 [Q2] (IF & ranking 2025)

https://doi.org/10.1021/acs.jctc.6c00506

[A1 Publication] Reliable Viscosity Calculation from High-Pressure Equilibrium Molecular Dynamics: Case Study of 2,2,4-Trimethylhexane

Authors

Toraman G.; Fauconnier D.; Verstraelen T.

Journal of Chemical Theory and Computation 2026. 22(15): 7496 - 7511. IF: 5.8 63/191 [Q2] (IF & ranking 2025)

https://doi.org/10.1021/acs.jctc.6c00506

2025

[A1 Publication] STable AutoCorrelation Integral Estimator: Robust and Accurate Transport Properties from Molecular Dynamics Simulations

Authors

Toraman G.; Fauconnier D.; Verstraelen T.

Journal of Chemical Information and Modeling 2025. 65(19): 10445 - 10464. IF: 6.4 13/72 [Q1]

https://doi.org/10.1021/acs.jcim.5c01475

2024

[A1 Publication] Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method

Authors

Heidar-Zadeh F.; Castillo-Orellana C.; van Zyl M.; Pujal L.; Verstraelen T.; Bultinck P.; Vohringer-Martinez E.; Ayers P. W.

Journal of Chemical Theory and Computation 2024. 20(22): 9939 - 9953. IF: 5.5 60/185 [Q2]

https://doi.org/10.1021/acs.jctc.4c01077

[A1 Publication] GBasis: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions

Authors

Kim T. D.; Pujal L.; Richer M.; van Zyl M.; Martinez-Gonzalez M.; Tehrani A.; Chuiko V.; Sánchez-Díaz G.; Sanchez W.; Adams W.; Huang X.; Kelly B. D.; Vohringer-Martinez E.; Verstraelen T.; Heidar-Zadeh F.; Ayers P. W.

Journal of Chemical Physics 2024. 161(4): 042503. IF: 3.1 10/39 [Q2]

https://doi.org/10.1063/5.0216776

[A1 Publication] Grid: A Python library for molecular integration, interpolation, differentiation, and more

Authors

Tehrani A.; Yang X. D.; Martinez-Gonzalez M.; Pujal L.; Hernández-Esparza R.; Chan M.; Vohringer-Martinez E.; Verstraelen T.; Ayers P. W.; Heidar-Zadeh F.

Journal of Chemical Physics 2024. 160(17): 172503. IF: 3.1 10/39 [Q2]

https://doi.org/10.1063/5.0202240

[A1 Publication] The tale of HORTON: lessons learned in a decade of scientific software development

Authors

Chan M.; Verstraelen T.; Tehrani A.; Richer M.; Yang X. D.; Kim T. D.; Vohringer-Martinez E.; Heidar-Zadeh F.; Ayers P. W.

Journal of Chemical Physics 2024. 106(16): 162501. IF: 3.1 10/39 [Q2]

https://doi.org/10.1063/5.0196638

[A1 Publication] Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina

Authors

Dumortier L.; Chizallet C.; Creton B.; De Bruin T.; Verstraelen T.

Journal of Chemical Theory and Computation 2024. 20(9): 3779 - 3797. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/acs.jctc.3c01009

[A1 Publication] Simple molecular model for hydrated silicate ionic liquids, a realistic zeolite precursor

Authors

Vekeman J.; Vandenableele D.; Doppelhammer N.; Vandeurzen E.; Breynaert E.; Kirschhock C.; Verstraelen T.

Chemistry of Materials 2024. 36(8): 3886 - 3897. IF: 7.0 45/185 [Q1]

https://doi.org/10.1021/acs.chemmater.4c00285

2023

[A1 Publication] The significance of fluctuating charges for molecular polarizability and dispersion coefficients

Authors

Cheng Y. X.; Verstraelen T.

Journal of Chemical Physics 2023. 159(9): 094111. IF: 3.1 8/40 [Q1]

http://dx.doi.org/10.1063/5.0163842

[A1 Publication] DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials

Authors

Goeminne R.; Vanduyfhuys L.; Van Speybroeck V.; Verstraelen T.

Journal of Chemical Theory and Computation 2023. 19(18): 6313 - 6325. IF: 5.7 52/178 [Q2]

http://dx.doi.org/10.1021/acs.jctc.3c00495

[A1 Publication] An information-theoretic approach to basis-set fitting of electron densities and other non-negative functions

Authors

Tehrani A.; Anderson J. S. M.; Chakraborty D.; Rodriguez-Hernandez J. I.; Thompson D. C.; Verstraelen T.; Ayers P. W.; Heidar-Zadeh F.

Journal of Computational Chemistry 2023. 44(25): 1998 - 2015. IF: 3.4 93/231 [Q2]

http://dx.doi.org/10.1002/jcc.27170

[A1 Publication] A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes

Authors

Krep L.; Schmalz F.; Solbach F.; Komissarov L.; Nevolianis T.; Kopp W. A.; Verstraelen T.; Leonhard K.

ChemPhysChem 2023. 24(7) IF: 2.2 140/185 [Q4]

http://dx.doi.org/10.1002/cphc.202200783

[A1 Publication] Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert–Schmidt Independence Criterion

Authors

Freitas Gustavo M.; Hellström M.; Verstraelen T.

Journal of Chemical Theory and Computation 2023. 19(9): 2557 - 2573.

https://doi.org/10.1021/acs.jctc.2c01320

[A1 Publication] Impact of Ad Hoc Post-Processing Parameters on the Lubricant Viscosity Calculated with Equilibrium Molecular Dynamics Simulations

Authors

Toraman G.; Verstraelen T.; Fauconnier D.

Lubricants 2023. 11(4): 183.

https://doi.org/10.3390/lubricants11040183

[A1 Publication] Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach

Authors

Vandenhaute S.; Cools-Ceuppens M.; DeKeyser S.; Verstraelen T.; Van Speybroeck V.

npj Computational Materials 2023. 9(1): 19. IF: 9.4 32/178 [Q1]

http://dx.doi.org/10.1038/s41524-023-00969-x

[A1 Publication] Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics

Authors

Bocus M.; Goeminne R.; Lamaire A.; Cools-Ceuppens M.; Verstraelen T.; Van Speybroeck V.

Nature Communications 2023. 14(1): 1008. IF: 14.7 8/134 [Q1]

https://doi.org/10.1038/s41467-023-36666-y

[A1 Publication] Quantum free energy profiles for molecular proton transfers

Authors

Lamaire A.; Cools-Ceuppens M.; Bocus M.; Verstraelen T.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2023. 19(1): 18 - 24. IF: 5.7 52/178 [Q2]

http://dx.doi.org/10.1021/acs.jctc.2c00874

[A1 Publication] A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development

Authors

Komissarov L.; Krep L.; Schmalz F.; Kopp W. A.; Leonhard K.; Verstraelen T.

ChemPhysChem 2023. 24(6) IF: 2.3 126/178 [Q3]

https://doi.org/10.1002/cphc.202200786

[A1 Publication] Fanpy: A Python Library for Prototyping Multideterminant Methods in Ab Initio Quantum Chemistry

Authors

Kim T. D.; Richer M.; Sánchez-Díaz G.; Heidar-Zadeh F.; Verstraelen T.; Miranda-Quintana R. A.; Ayers P. W.

Journal of Computational Chemistry 2023. 44(5): 697 - 709. IF: 3.4 93/231 [Q2]

http://dx.doi.org/10.1002/jcc.27034

2022

[A1 Publication] A new framework for frequency-dependent polarizable force fields

Authors

Cheng Y. X.; Verstraelen T.

Journal of Chemical Physics 2022. 157(12): 124106. IF: 4.4 8/35 [Q1]

http://dx.doi.org/10.1063/5.0115151

[A1 Publication] Accurately Determining the Phase Transition Temperature of CsPbI3 via Random-Phase Approximation Calculations and Phase-Transferable Machine Learning Potentials

Authors

Braeckevelt T.; Goeminne R.; Vandenhaute S.; Borgmans S.; Verstraelen T.; Steele J. A.; Roeffaers M.; Hofkens J.; Rogge S. M. J.; Van Speybroeck V.

Chemistry of Materials 2022. 34(19): 8561 - 8576. IF: 8.6 63/344 [Q1]

https://doi.org/10.1021/acs.chemmater.2c01508

[A1 Publication] Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions

Authors

Gonzalez D.; Macaya L.; Castillo-Orellana C.; Verstraelen T.; Vogt-Geisse S.; Vohringer-Martinez E.

Journal of Chemical Information and Modeling 2022. 62(17): 4162 - 4174. IF: 5.6 11/60 [Q1]

http://dx.doi.org/10.1021/acs.jcim.2c00316

[A1 Publication] Constrained iterative Hirshfeld charges: A variational approach

Authors

Pujal L.; van Zyl M.; Vohringer-Martinez E.; Verstraelen T.; Bultinck P.; Ayers P. W.; Heidar-Zadeh F.

Journal of Chemical Physics 2022. 156(19): 194109. IF: 4.4 8/35 [Q1]

http://dx.doi.org/10.1063/5.0089466

[A1 Publication] Modeling electronic response properties with an explicit-electron machine learning potential

Authors

Cools-Ceuppens M.; Dambre J.; Verstraelen T.

Journal of Chemical Theory and Computation 2022. 18(3): 1672 - 1691. IF: 5.5 6/35 [Q1]

https://doi.org/10.1021/acs.jctc.1c00978

[A1 Publication] GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations

Authors

Freitas Gustavo M.; Verstraelen T.

Journal of Cheminformatics 2022.

http://dx.doi.org/10.1186/s13321-022-00581-z

[A1 Publication] Zeo-1: A computational data set of zeolite structures

Authors

Komissarov L.; Verstraelen T.

Scientific Data 2022.

http://dx.doi.org/10.1038/s41597-022-01160-5

2021

[A1 Publication] Improving the Silicon Interactions of GFN-xTB

Authors

Komissarov L.; Verstraelen T.

Journal of Chemical Information and Modeling 2021. 61(12): 5931 - 5937. IF: 6.162 29/164 [Q1]

http://dx.doi.org/10.1021/acs.jcim.1c01170

[A1 Publication] Structure-aided optimization of non-nucleoside M. tuberculosis thymidylate kinase inhibitors

Authors

Song L.; Merceron R.; Hulpia F.; Lucia A.; Gracia B.; Jian Y.; Risseeuw M.; Verstraelen T.; Cos P.; Ainsa J.; Boshoff H.; Munier-Lehmann H.; Savvides S. N.; Van Calenbergh S.

European Journal of Medicinal Chemistry 2021.

http://dx.doi.org/10.1016/j.ejmech.2021.113784

[A1 Publication] Super-ions of sodium cations with hydrated hydroxide anions: inorganic structure-directing agents in zeolite synthesis

Authors

Asselman K.; Pellens N.; Radhakrishnan S.; Chandran C. V.; Martens J. A.; Taulelle F.; Verstraelen T.; Hellström M.; Breynaert E.; Kirschhock C.

Materials Horizons 2021.

http://dx.doi.org/10.1039/d1mh00733e

[A1 Publication] ParAMS: Parameter Optimization for Atomistic and Molecular Simulations

Authors

Komissarov L.; Rüger R.; Hellström M.; Verstraelen T.

Journal of Chemical Information and Modeling 2021.

http://dx.doi.org/10.1021/acs.jcim.1c00333

[A1 Publication] Charting the Complete Thermodynamic Landscape of Gas Adsorption for a Responsive Metal-Organic Framework

Authors

Goeminne R.; Krause S.; Kaskel S.; Verstraelen T.; Evans J. D.

Journal of the American Chemical Society 2021. 143(11): 4243 - 4247. IF: 16.383 16/179 [Q1]

https://doi.org/10.1021/jacs.1c00522

[A1 Publication] IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files

Authors

Verstraelen T.; Adams W.; Pujal L.; Tehrani A.; Kelly B. D.; Macaya L.; Meng F.; Richer M.; Hernández-Esparza R.; Yang X. D.; Chan M.; Kim T. D.; Cools-Ceuppens M.; Chuiko V.; Vohringer-Martinez E.; Ayers P. W.; Heidar-Zadeh F.

Journal of Computational Chemistry 2021.

https://doi.org/10.1002/jcc.26468

2020

[A1 Publication] Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines

Authors

Van den Broeck E.; Verbraeken B.; Dedecker K.; Cnudde P.; Vanduyfhuys L.; Verstraelen T.; Van Hecke K.; Jerca V. V.; Catak S.; Hoogenboom R.; Van Speybroeck V.

Macromolecules 2020. 53(10): 3832 - 3846. IF: 5.985 8/90 [Q1]

http://dx.doi.org/10.1021/acs.macromol.0c00865

2019

[A1 Publication] ReaxFF Parameter Optimization with Monte-Carlo and Evolutionary Algorithms: Guidelines and Insights

Authors

Shchygol G.; Yakovlev A.; Trnka T.; van Duin A. C. T.; Verstraelen T.

Journal of Chemical Theory and Computation 2019.

https://doi.org/10.1021/acs.jctc.9b00769

[A1 Publication] Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes

Authors

Rogge S. M. J.; Goeminne R.; Demuynck R.; Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Verstraelen T.; Van Speybroeck V.

Advanced Theory and Simulations 2019. 2(4): 1800177. IF: 2.951 24/71 [Q2]

http://dx.doi.org/10.1002/adts.201800177

2018

[A1 Publication] Ab initio evaluation of Henry coefficients using importance sampling

Authors

Vandenbrande S.; Waroquier M.; Van Speybroeck V.; Verstraelen T.

Journal of Chemical Theory and Computation 2018. 14(12): 6359 - 6369. IF: 5.313 6/36 [Q1]

http://dx.doi.org/10.1021/acs.jctc.8b00892

[A1 Publication] Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges

Authors

Riquelme M.; Lara A.; Mobley D. L.; Verstraelen T.; Matamala A. R.; Vohringer-Martinez E.

Journal of Chemical Information and Modeling 2018. 58(9): 1779-1797.

http://dx.doi.org/10.1021/acs.jcim.8b00180

[A1 Publication] Multiscale partial charge estimation on graphene for neutral, doped and charged flakes

Authors

Maslechko A.; Verstraelen T.; van Erp T. S.; Riccardi E.

Physical Chemistry Chemical Physics 2018. 20(31): 20678-20687.

http://dx.doi.org/10.1039/c8cp02799d

[A1 Publication] Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of Metal Organic Frameworks

Authors

Vanduyfhuys L.; Vandenbrande S.; Wieme J.; Waroquier M.; Verstraelen T.; Van Speybroeck V.

Journal of Computational Chemistry 2018. 39(16): 999 - 1011. IF: 3.224 62/172 [Q2]

http://dx.doi.org/10.1002/jcc.25173

[A1 Publication] Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

Authors

Heidar-Zadeh F.; Ayers P. W.; Verstraelen T.; Vinogradov I.; Vohringer-Martinez E.; Bultinck P.

Journal of Physical Chemistry A 2018. 112(17): 4219-4245.

http://dx.doi.org/10.1021/acs.jpca.7b08966

2017

[A1 Publication] Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

Authors

Vandenbrande S.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

Journal of Physical Chemistry C 2017. 121(45): 25309 - 25322. IF: 4.484 54/285 [Q1]

http://dx.doi.org/10.1021/acs.jpcc.7b08971

[A1 Publication] Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM

Authors

Rabi S.; Patel A. H. G.; Burger S. K.; Verstraelen T.; Ayers P. W.

Structural Chemistry 2017. 28(5): 1501-1511.

https://doi.org/10.1007/s11224-017-0982-3

[A1 Publication] The local response of global descriptors

Authors

Heidar-Zadeh F.; Fias S.; Vohringer-Martinez E.; Verstraelen T.; Ayers P. W.

Theoretical Chemistry Accounts 2017. 136(1): 19.

http://dx.doi.org/10.1007/s00214-016-2036-0

[A1 Publication] The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions

Authors

Vandenbrande S.; Waroquier M.; Van Speybroeck V.; Verstraelen T.

Journal of Chemical Theory and Computation 2017. 13(1): 161 - 179. IF: 5.399 5/37 [Q1]

http://dx.doi.org/10.1021/acs.jctc.6b00969

2016

[A1 Publication] When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory

Authors

Heidar-Zadeh F.; Miranda-Quintana R. A.; Verstraelen T.; Bultinck P.; Ayers P. W.; Buekenhoudt A.

Journal of Chemical Theory and Computation 2016. 12(12): 5777 - 5787.

http://dx.doi.org/10.1021/acs.jctc.6b00494

[A1 Publication] Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

Chemistry of Materials 2016. 28(16): 5721 - 5732. IF: 9.466 15/275 [Q1]

http://dx.doi.org/10.1021/acs.chemmater.6b01956

[A1 Publication] Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Van Speybroeck V.; Waroquier M.; Ayers P. W.

Journal of Chemical Theory and Computation 2016. 12(8): 3894 - 3912. IF: 5.245 4/36 [Q1]

http://dx.doi.org/10.1021/acs.jctc.6b00456

[A1 Publication] eReaxFF: A Pseudo-Classical Treatment of Explicit Electrons within Reactive Force Field Simulations

Authors

Md M. Islam; Kolesov G.; Verstraelen T.; Kaxiras E.; van Duin A. C. T.

Journal of Chemical Theory and Computation 2016. 12(8): 3463-3472.

http://dx.doi.org/10.1021/acs.jctc.6b00432

[A1 Publication] An Explicit Approach to Conceptual Density Functional Theory Descriptors of Arbitrary Order

Authors

Heidar-Zadeh F.; Richer M.; Fias S.; Miranda-Quintana R. A.; Chan M.; Franco-Perez M.; Gonzalez-Espinoza C.; Kim T. D.; Lanssens C.; Patel A. H. G.; Yang X. D.; Vohringer-Martinez E.; Cárdenas C.; Verstraelen T.; Ayers P. W.

Chemical Physics Letters 2016.

http://dx.doi.org/10.1016/j.cplett.2016.07.039

[A1 Publication] Is the error on first-principles volume predictions absolute or relative?

Authors

Lejaeghere K.; Vanduyfhuys L.; Verstraelen T.; Van Speybroeck V.; Cottenier S.

Computational Materials Science 2016. 117: 390 - 396. IF: 2.292 105/275 [Q2]

http://dx.doi.org/10.1016/j.commatsci.2016.01.039

[A1 Publication] The ReaxFF reactive force-field: development, applications and future directions

Authors

Sentfle T. P.; Hong S.; Md M. Islam; Kylasa S. B.; Zheng Y.; Shin Y. K.; Junkermeier C.; Engel-Herbert R.; Janik M. J.; Aktulga H. M.; Verstraelen T.; Grama A.; van Duin A. C. T.

npj Computational Materials 2016. 2: 15011.

http://dx.doi.org/10.1038/npjcompumats.2015.11

2015

[A1 Publication] A comparison of barostats for the mechanical characterization of metal-organic frameworks

Authors

Rogge S. M. J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2015. 11(12): 5583 - 5597. IF: 5.5 6/35 [Q1]

http://dx.doi.org/10.1021/acs.jctc.5b00748

[A1 Publication] Can The Electronegativity Equalization Method Predict Spectroscopic Properties?

Authors

Verstraelen T.; Bultinck P.

Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy 2015.

http://dx.doi.org/10.1016/j.saa.2013.10.124

[A1 Publication] QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input

Authors

Vanduyfhuys L.; Vandenbrande S.; Verstraelen T.; Schmid R.; Waroquier M.; Van Speybroeck V.

Journal of Computational Chemistry 2015. 36(13): 1015 - 1027. IF: 3.0 92/178 [Q3]

http://dx.doi.org/10.1002/jcc.23877

2014

[A1 Publication] Direct Computation of Parameters for Accurate Polarizable Force Fields

Authors

Verstraelen T.; Vandenbrande S.; Ayers P. W.

Journal of Chemical Physics 2014.

http://dx.doi.org/10.1063/1.4901513

[A1 Publication] Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)

Authors

Yot P. G.; Boudene Z.; Macia J.; Granier D.; Vanduyfhuys L.; Verstraelen T.; Van Speybroeck V.; Devic T.; Serre C.; Ferey G.; Stock N.; Maurin G.

Chemical Communications 2014. 50(67): 9462 - 9464. IF: 6.834 20/157 [Q1]

http://dx.doi.org/10.1039/c4cc03853c

[A1 Publication] Catalytic Performance of Vanadium MIL-47 and Linker-Substituted Variants in the Oxidation of Cyclohexene: A Combined Theoretical and Experimental Approach

Authors

Vandichel M.; Biswas S.; Leus K.; Paier J.; Sauer J.; Verstraelen T.; Van Der Voort P.; Waroquier M.; Van Speybroeck V.

ChemPlusChem 2014. 79(8): 1183 - 1197. IF: 3.026 43/157 [Q2]

http://dx.doi.org/10.1002/cplu.201402007

[A1 Publication] The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1

Authors

Vohringer-Martinez E.; Verstraelen T.; Ayers P. W.

Journal of Physical Chemistry B 2014. 118(33): 9871-9880.

http://dx.doi.org/10.1021/jp505638w

[A1 Publication] Assessing The Accuracy Of New Geminal-Based Approaches

Authors

Tecmer P.; Boguslawski K.; Johnson P. A.; Limacher P. A.; Chan M.; Verstraelen T.; Ayers P. W.

Journal of Physical Chemistry A 2014. 118(39): 9058 - 9068.

http://dx.doi.org/10.1021/jp502127v

[A1 Publication] Critical analysis of the accuracy of models predicting or extracting liquid structure information

Authors

Van Houteghem M.; Ghysels A.; Verstraelen T.; Poelmans W.; Waroquier M.; Van Speybroeck V.

Journal of Physical Chemistry B 2014. 118(9): 2451 - 2470. IF: 3.302 44/139 [Q2]

http://dx.doi.org/10.1021/jp411737s

2013

[A1 Publication] New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties

Authors

Biswas S.; Vanpoucke D. E. P.; Verstraelen T.; Vandichel M.; Couck S.; Leus K.; Liu Y.-Y.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.

Journal of Physical Chemistry C 2013. 117(44): 22784 - 22796. IF: 4.835 29/251 [Q1]

http://dx.doi.org/10.1021/jp406835n

[A1 Publication] Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Journal of Chemical Theory and Computation 2013. 9(5): 2221 - 2225. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct4000923

[A1 Publication] Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields

Authors

De Blieck A.; Catak S.; Debrouwer W.; Drabowicz J.; Hemelsoet K.; Verstraelen T.; Waroquier M.; Van Speybroeck V.; Stevens C.

European Journal of Organic Chemistry 2013. 2013(6): 1058 - 1067. IF: 3.154 14/58 [Q1]

http://dx.doi.org/10.1002/ejoc.201201437

[A1 Publication] ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Journal of Chemical Physics 2013. 138(7): 07408. IF: 3.1 10/39 [Q2]

http://dx.doi.org/10.1063/1.4791569

2012

[A1 Publication] Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)

Authors

Vanduyfhuys L.; Verstraelen T.; Vandichel M.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2012. 8(9): 3217 - 3231. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct300172m

[A1 Publication] Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol

Authors

Van Houteghem M.; Verstraelen T.; Ghysels A.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Physics 2012. 137(10): 104506. IF: 3.1 10/39 [Q2]

http://dx.doi.org/10.1063/1.4749929

[A1 Publication] The Conformational Sensitivity of Iterative Stockholder Partitioning Schemes

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Chemical Physics Letters 2012. 545: 138 - 143.

http://dx.doi.org/10.1016/j.cplett.2012.07.028

[A1 Publication] Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system

Authors

Ghysels A.; Vandichel M.; Verstraelen T.; van der Veen M. A.; De Vos D.; Waroquier M.; Van Speybroeck V.

Theoretical Chemistry Accounts 2012. 131(7): 1234.

http://dx.doi.org/10.1007/s00214-012-1234-7

[A1 Publication] Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds

Authors

Burger S. K.; Lacasse M.; Verstraelen T.; Drewry J. A.; Gunning P. T.; Ayers P. W.

Journal of Chemical Theory and Computation 2012. 8(2): 554-562.

http://dx.doi.org/10.1021/ct2007742

[A1 Publication] Assessment of atomic charge models for gas-phase computations on polypeptides

Authors

Verstraelen T.; Pauwels E.; De Proft F.; Van Speybroeck V.; Geerlings P.; Waroquier M.

Journal of Chemical Theory and Computation 2012. 8(2): 661 - 676. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct200512e

[A1 Publication] Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models

Authors

Verstraelen T.; Sukhomlinov S. V.; Van Speybroeck V.; Waroquier M.; Smirnov K.

Journal of Physical Chemistry C 2012. 116(1): 490 - 504. IF: 3.2 95/185 [Q2]

http://dx.doi.org/10.1021/jp210129r

2011

[A1 Publication] The significance of parameters in charge equilibration models

Authors

Verstraelen T.; Bultinck P.; Van Speybroeck V.; Ayers P. W.; Van Neck D.; Waroquier M.

Journal of Chemical Theory and Computation 2011. 7(6): 1750 - 1764. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct200006e

[A1 Publication] Atomic Velocity Projection Method: A New Analysis Method for Vibrational Spectra in Terms of Internal Coordinates for a Better Understanding of Zeolite Nanogrowth

Authors

Van Houteghem M.; Verstraelen T.; Van Neck D.; Kirschhock C.; Martens J. A.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2011. 7(4): 1045 - 1061. IF: 5.5 60/185 [Q2]

http://dx.doi.org/10.1021/ct100538c

2010

[A1 Publication] Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study

Authors

Pauwels E.; Declerck R.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry B 2010. 114(49): 16655 - 16665.

http://dx.doi.org/10.1021/jp109763t

[A1 Publication] TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics

Authors

Ghysels A.; Verstraelen T.; Hemelsoet K.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Information and Modeling 2010. 50(9): 1736 - 1750. IF: 5.3 15/72 [Q1]

http://dx.doi.org/10.1021/ci100099g

[A1 Publication] Opposite Regiospecific Ring Opening of 2-(Cyanomethyl)aziridines by Hydrogen Bromide and Benzyl Bromide: Experimental Study and Theoretical Rationalization

Authors

Catak S.; D'Hooghe M.; Verstraelen T.; Hemelsoet K.; Van Nieuwenhove A.; Ha H.-J.; Waroquier M.; De Kimpe N.; Van Speybroeck V.

Journal of Organic Chemistry 2010. 75(13): 4530 - 4541.

http://dx.doi.org/10.1021/jo100687q

[A1 Publication] Conformational Sampling of Macrocyclic Alkenes Using a Kennard−Stone-Based Algorithm

Authors

Claeys D. D.; Verstraelen T.; Pauwels E.; Stevens C. V.; Waroquier M.; Van Speybroeck V.

Journal of Physical Chemistry A 2010. 114(25): 6879 - 6887.

http://dx.doi.org/10.1021/jp1022778

2009

[A1 Publication] Multi-level Modeling of Silica–Template Interactions During Initial Stages of Zeolite Synthesis

Authors

Verstraelen T.; Szyja B. M.; Lesthaeghe D.; Declerck R.; Van Speybroeck V.; Waroquier M.; Jansen A. P. J.; Aerts A.; Follens L. R. A.; Martens J. A.; Kirschhock C.; van Santen R. A.

Topics in Catalysis 2009. 52(9): 1261 - 1271.

http://dx.doi.org/10.1007/s11244-009-9275-4

[A1 Publication] The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison

Authors

Verstraelen T.; Van Speybroeck V.; Waroquier M.

Journal of Chemical Physics 2009. 131(4): 044127. IF: 3.093 6/33 [Q1]

http://dx.doi.org/10.1063/1.3187034

[A1 Publication] Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments

Authors

Declerck R.; De Sterck B.; Verstraelen T.; Verniest G.; Mangelinckx S.; Jacobs J.; De Kimpe N.; Waroquier M.; Van Speybroeck V.

Chemistry-A European Journal 2009. 15(3): 580 - 584. IF: 4.3 66/178 [Q2]

http://dx.doi.org/10.1002/chem.200890162

[A1 Publication] Molecular dynamics study of the silica–water–SDA interactions

Authors

Szyja B. M.; Jansen A. P. J.; Verstraelen T.; van Santen R. A.

Physical Chemistry Chemical Physics 2009. 11(35): 7605-7610.

http://dx.doi.org/10.1039/B822859K

2008

[A1 Publication] MD-TRACKS: A Productive Solution for the Advanced Analysis of Molecular Dynamics and Monte Carlo simulations

Authors

Verstraelen T.; Van Houteghem M.; Van Speybroeck V.; Waroquier M.

Journal of Chemical Information and Modeling 2008. 48(12): 2414 - 2424.

http://dx.doi.org/10.1021/ci800233y

[A1 Publication] ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks

Authors

Verstraelen T.; Van Speybroeck V.; Waroquier M.

Journal of Chemical Information and Modeling 2008. 48(7): 1530 - 1541. IF: 5.6 11/60 [Q1]

http://dx.doi.org/10.1021/ci8000748

[A1 Publication] Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: vibrational analysis and comparison with EPR experiments

Authors

Pauwels E.; Verstraelen T.; De Cooman H.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry B 2008. 112(25): 7618 - 7630.

http://dx.doi.org/10.1021/jp711997y

[A1 Publication] MFI Fingerprint: How Pentasil-Induced IR Bands Shift during Zeolite Nanogrowth

Authors

Lesthaeghe D.; Vansteenkiste P.; Verstraelen T.; Ghysels A.; Kirschhock C.; Martens J. A.; Van Speybroeck V.; Waroquier M.

Journal of Physical Chemistry C 2008. 112(25): 9186 - 9191. IF: 3.7 157/344 [Q2]

http://dx.doi.org/10.1021/jp711550s

[A1 Publication] Calculating Reaction Rates with Partial Hessians: Validation of the Mobile Block Hessian Approach

Authors

Ghysels A.; Van Speybroeck V.; Verstraelen T.; Van Neck D.; Waroquier M.

Journal of Chemical Theory and Computation 2008. 4(4): 614 - 625. IF: 5.5 6/35 [Q1]

http://dx.doi.org/10.1021/ct7002836

[A1 Publication] Effect of temperature on the EPR properties of a rhamnose alkoxy radical: A DFT molecular dynamics study

Authors

Pauwels E.; Verstraelen T.; Waroquier M.

Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy 2008. 69(5): 1388-1394.

http://dx.doi.org/10.1016/j.saa.2007.09.034

2007

[A1 Publication] The Gradient Curves Method: An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Journal of Chemical Theory and Computation 2007. 3(4): 1420 - 1434.

http://dx.doi.org/10.1021/ct6002093

[A1 Publication] Vibrational Modes in partially optimized molecular systems

Authors

Ghysels A.; Van Neck D.; Van Speybroeck V.; Verstraelen T.; Waroquier M.

Journal of Chemical Physics 2007. 126(22): 224102.

http://dx.doi.org/10.1063/1.2737444

2006

[A1 Publication] Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols

Authors

Vansteenkiste P.; Verstraelen T.; Van Speybroeck V.; Waroquier M.

Chemical Physics 2006. 107(17): 3139 - 3145.

http://dx.doi.org/10.1016/j.chemphys.2006.07.006

Other publications

Conference proceedings [P1]

2006

[Conference Proceeding] The Gradient Curves Method: An improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES 2006. 7A-B: p. 576 -+; P1.

Dissertations [MSc and PhD]

PhD thesis

2009

[PhD Thesis] Molecular Modeling of the Synthesis of Zeolites and Related Nanoporous Materials

Authors

Verstraelen T.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

prof. dr. Michel Waroquier

Doctor of Engineering: Physics, 28/05/2009.

Master thesis

2003

[MSc Thesis] Ontwikkeling van een methodologie in ab initio moleculaire dynamica modellen voor de simulatie van chemische reacties

Authors

Verstraelen T.

Supervisor(s):

prof. dr. Michel Waroquier

Master of Science in Civil Engineering, 2003.

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Keynotes

2025

[Keynote] New frontiers in modeling adsorption in metal-organic frameworks accounting for flexibility and accurate intermolecular interactions

Authors

Van Speybroeck V.; Goeminne R.; Ravichandran S.; Verstraelen T.; Vanduyfhuys L.

EuroMOF2025: 6th European Conference on Metal Organic Frameworks and Porous Polymers, Heraklion, GR, 21/09/2025 - 24/09/2025

2024

[Keynote] Improving the Physics and Parametrization of ReaxFF: Lessons from the Past and Insights for the Future

Authors

Verstraelen T.

KNCV-CTC Spring Symposium 2024, Eindhoven, BE, 17/04/2024 - 17/04/2024

2015

[Keynote] Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Ghysels A.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

CHITEL2015, Torino, IT, 26/07/2015 - 31/07/2015

Invited talks

2025

[Invited talk] Explicit Electrons in Machine Learning Potentials

Authors

Cools-Ceuppens M.; Dambre J.; Verstraelen T.

ML4SPEC25 Belgian-German WE-Heraeus Seminar: "Machine Learning for Spectroscopy", Elsene, BE, 26/05/2025 - 28/05/2025

2024

[Invited talk] How to account for delocalized bonding in polarizable force fields?

Authors

Verstraelen T.

Francqui workshop: Modelling Aromaticity with help from Kekulé, Gent, BE, 23/05/2024

[Invited talk] Improving the Physics and Parametrization of ReaxFF: Lessons from the Past and Insights for the Future

Authors

Verstraelen T.

The 63rd Sanibel Meeting, St. Augustine, US, 25/02/2024 - 01/03/2024

2023

[Invited talk] Physical constraints on polarization and charge transport in machine-learning potentials

Authors

Verstraelen T.

Designing the Future: Electro-, Photo-, and Thermochemical water splitting, Brussels, BE, 20/02/2023 - 22/02/2023

2018

[Invited talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; De Vos A.; Hendrickx K.; Lejaeghere K.; Maurin G.; Vandenbrande S.; Vandenhaute S.; Van Der Voort P.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

CECAM workshop: Multi-scale modelling of flexible and disordered porous materials, Paris, FR, 11/06/2018 - 13/06/2018

2016

[Invited talk] Density-functional theory and experiment: a match made in heaven or in hell?

Authors

Lejaeghere K.; Van Speybroeck V.; Vanduyfhuys L.; Verstraelen T.; the Delta collaboration; Cottenier S.

EMN Meeting 2016 on Computation and Theory, Las Vegas, US, 10/10/2016 - 14/10/2016

2014

[Invited talk] How to Ensure the Accuracy of Polarizable Force Fields?

Authors

Verstraelen T.; Vandenbrande S.; Ayers P. W.

Visit ALGC, Free University of Brussels (VUB), Brussels, BE, 21/11/2014

[Invited talk] Critical analysis of liquid structure models

Authors

Van Houteghem M.; Ghysels A.; Verstraelen T.; Poelmans W.; Waroquier M.; Van Speybroeck V.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

2013

[Invited talk] Extended Hirshfeld: robust charges & accurate ESPs

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Research visit at the group of Guillaume Maurin, Montpellier, FR, 01/10/2013 - 03/11/2013

[Invited talk] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Research visit at the group of Guillaume Maurin, Montpellier, FR, 01/10/2013 - 03/11/2013

[Invited talk] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Visit to the group of Konstantin Smirnov, Lille, FR, 18/01/2013

2012

[Invited talk] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Visit Martin Müser, Jülich, DE, 29/10/2012 - 30/10/2012

2011

[Invited talk] Hirshfeld-like partitioning schemes

Authors

Verstraelen T.

McMaster University, Departement of Chemistry, Visit Prof. P. Ayers, Hamilton, CA, 29/06/2011 - 06/07/2011

[Invited talk] Faster Potential Energy Surfaces: The 'art' of Making Force Fields

Authors

Verstraelen T.

Invited talk at Intel corp., Santa Clara, US, 14/06/2011

[Invited talk] Faster Potential Energy Surfaces: The 'art' of Making Force Fields

Authors

Verstraelen T.

McMaster University, Departement of Chemistry, Visit Prof. P. Ayers, Hamilton, CA, 29/06/2011 - 06/07/2011

2010

[Invited talk] Charge Equilibration in Polarizable Force Fields

Authors

Verstraelen T.

Visit Université P. et M. Curie, Paris, FR, 18/10/2010 - 22/10/2010

[Invited talk] Development of Polarizable Force Fields

Authors

Verstraelen T.

Visit Saarbruecken, Saarbruecken, DE, 06/04/2010

2006

[Invited talk] New developments in the parameterization of force fields based on ab initio training data

Authors

Verstraelen T.

Invited talk in Eindhoven, Eindhoven, NL, 24/11/2006

2004

[Invited talk] Zeobuilder: A GUI-toolkit with building algorithms for the construction of complex zeolite models

Authors

Verstraelen T.; Van Speybroeck V.; Waroquier M.

Friday lecture at EMAT, Antwerp, BE, 30/09/2004

Talks

2024

[Talk] Unlocking The Potential Of Ionic Hydrogels Serving Muscle Tissue Engineering Applications

Authors

Van Meerssche J.; Vekeman J.; Verstraelen T.; Madden J.; Van Vlierberghe S.

7th TERMIS World Congress, Seattle, US, 25/06/2024 - 28/06/2024

[Talk] DFT-Quality Adsorption Simulations in Rigid and Flexible Metal–Organic Frameworks Enabled by Machine Learning Potentials

Authors

Goeminne R.; Vanduyfhuys L.; Verstraelen T.; Van Speybroeck V.

MOFSIM2024, Montpellier, FR, 10/04/2024 - 12/04/2024

2023

[Talk] Nuclear quantum effects in proton transfer reactions

Authors

Lamaire A.; Bocus M.; Goeminne R.; Vandenhaute S.; Cools-Ceuppens M.; Verstraelen T.; Van Speybroeck V.

Quantum2 on machine learning enhanced sampling, Lausanne, CH, 29/11/2023 - 01/12/2023

[Talk] The influence of heuristic and ad-hoc choices on the determination of lubricant viscosities from equilibrium molecular dynamics simulations

Authors

Toraman G.; Verstraelen T.; Fauconnier D.

Tribology International Conference 2023, Lisabon, PT, 26/04/2023 - 28/04/2023

2022

[Talk] Accurately determining the transition temperature of metal halide perovskites via RPA calculations and phase-transferable machine learning potentials

Authors

Braeckevelt T.; Goeminne R.; Vandenhaute S.; Borgmans S.; Verstraelen T.; Steele J. A.; Roeffaers M.; Hofkens J.; Rogge S. M. J.; Van Speybroeck V.

19th International Conference on Density Functional Theory and its Applications (DFT2022), Brussels, BE, 28/08/2022 - 02/09/2022

[Talk] A frequency-dependent polarizable force field: ACKS2ω

Authors

Cheng Y. X.; Verstraelen T.

19th International Conference on Density Functional Theory and its Applications (DFT2022), Brussels, BE, 28/08/2022 - 02/09/2022

[Talk] The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials

Authors

Bocus M.; Goeminne R.; Lamaire A.; Cools-Ceuppens M.; Verstraelen T.; Van Speybroeck V.

NCCC XXIII, Noordwijkerhout, NL, 09/05/2022 - 11/05/2022

2021

[Talk] The eMLP: a novel machine learning potential to model electronic properties with explicit-electrons

Authors

Cools-Ceuppens M.; Dambre J.; Verstraelen T.

AutoCheMo International Reactive Force Field Workshop, Ghent, BE, 08/12/2021 - 09/12/2021

2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

Hybrid Materials Group, Cambridge, GB, 21/08/2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

The Grey Group , Cambridge, GB, 20/08/2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

The Goodwin Group, Oxford, GB, 22/07/2019

[Talk] Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vandenhaute S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

MMC, Oxford, GB, 04/06/2019

2018

[Talk] Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vandenhaute S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

MOF2018: 6th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Auckland, NZ, 09/12/2018 - 13/12/2018

[Talk] Evaluating a linear machine learning force field for aluminium

Authors

Cools-Ceuppens M.; Verstraelen T.

L'intelligence artificielle pour la chimie des matériaux, Paris, FR, 25/09/2018

[Talk] Fluctuating Atomic Charges in Polarizable Force Fields

Authors

Verstraelen T.

Departemental lecture, visit Rosa Nulo, Utrecht University, Utrecht, NL, 14/06/2018 - 15/06/2018

[Talk] Variational Hirshfeld Partitioning & Weak Interactions

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

visit Fredy Manbey, School of Chemistry, University of Bristol, UK, Bristol, GB, 16/05/2018 - 17/05/2018

[Talk] Intermolecular interactions with coarse-grained electron densities

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

Institute of Physical Chemistry seminar series, Department of Chemistry, University of Basel, Basel, CH, 03/04/2018 - 05/04/2018

[Talk] Fluctuating Atomic Charges in Polarizable Force Fields

Authors

Verstraelen T.

Physics seminars, Université du Luxembourg, Esch-Belval Esch-sur-Alzette, LU, 26/04/2018 - 27/04/2018

[Talk] A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vanduyfhuys L.; Vandenbrande S.; Verstraelen T.; Waroquier M.; Maurin G.; Van Speybroeck V.

docMOF Symposium, Raitenhaslach, DE, 29/04/2018 - 02/05/2018

[Talk] From electron densities to inter-molecular force fields

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

255th ACS National Meeting & Exposition - Spring 2018, New Orleans, US, 18/03/2018 - 22/03/2018

[Talk] ReaxFF parameter optimization: recent advances and insights

Authors

Shchygol A.; Yakovlev A.; Trnka T.; Verstraelen T.

ADF Developer Meeting, Amsterdam, NL, 26/03/2018 - 30/03/2018

[Talk] Non-covalent force field expressed in terms of spherical density functions

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

255th ACS National Meeting & Exposition - Spring 2018, New Orleans, US, 18/03/2018 - 22/03/2018

[Talk] Information Theory of Atoms in Molecules

Authors

Verstraelen T.

Quantum Chemistry Belgium 13, Brussels, BE, 30/01/2018

2017

[Talk] Non-covalent force field expressed in terms of spherical density functons

Authors

Verstraelen T.; Vandenbrande S.; Heidar-Zadeh F.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Ayers P. W.

Visit Fritz-Haber-Insttut der Max-Planck-Gesellschaf, Theory Group, Berlin, DE, 13/12/2017 - 15/12/2017

[Talk] The curse (or joy) of dimensionality

Authors

Shchygol A.; Yakovlev A.; Verstraelen T.

Visit Software for Chemistry and Materials, Amsterdam, NL, 21/11/2017 - 23/11/2017

[Talk] Thermodynamic approach to accurately determine pressure profiles for metal-organic frameworks to assess their flexibility and loss of crystallinity

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

Thermodynamics 2017, Edinburgh, GB, 05/09/2017 - 08/09/2017

[Talk] A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[Talk] Concise approximations of electron densities and non-covalent interactions

Authors

Verstraelen T.

TSRC Workshop On Intermolecular Interactions: New Challenges For Ab Initio Theory, Arenas de Cabrales, Picos de Europa, ES, 07/07/2017 - 14/07/2017

[Talk] Physically motivated force fields for non-covalent interactions

Authors

Verstraelen T.

Visit Mulliken Center for Theoretical Chemistry, Bonn, DE, 17/05/2017

[Talk] Physically motivated force fields for non-covalent interactions

Authors

Verstraelen T.

Visit Dart Neuroscience, San Diego, US, 28/03/2017 - 30/03/2017

[Talk] What have we learned from the development of HORTON?

Authors

Verstraelen T.

Python electronic structure developers' workshop, Pasadena, US, 31/03/2017

2016

[Talk] Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Wieme J.; Ghysels A.; Verstraelen T.; Maurin G.; Schmid R.; Waroquier M.; Van Speybroeck V.

DAMP, Montpellier, FR, 17/11/2016

[Talk] Density-functional theory and experiment: a match made in heaven or in hell?

Authors

Lejaeghere K.; Van Speybroeck V.; Vanduyfhuys L.; Verstraelen T.; Cottenier S.

ICAMM 2016, Rennes, FR, 05/09/2016 - 07/09/2016

[Talk] Constructing complete non-covalent force fields based on ab initio monomer densities

Authors

Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Verstraelen T.

TSRC Workshop: “Many-Body Interactions: From Quantum Mechanics to Force Fields”, Telluride, US, 12/07/2016 - 16/07/2016

[Talk] Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

DAMP, Montpellier, FR, 18/07/2016

[Talk] Polarizable force fields with atomic multipoles and conjugate potential variables

Authors

Verstraelen T.

TSRC Workshop: “Many-Body Interactions: From Quantum Mechanics to Force Fields”, Telluride, US, 12/07/2016 - 16/07/2016

[Talk] Minimal Basis Iterative Stockholder (MBIS): atoms-in-molecules for force field development

Authors

Verstraelen T.

Visit Laboratoire de Chimie Théoretique, UPMC, Paris, FR, 08/06/2016

[Talk] What have we learned from the development of HORTON?

Authors

Verstraelen T.

Visit Maison de la Simulation, Saclay, FR, 13/06/2016

[Talk] Modeling Charge-Transfer Interactions With The ACKS2 Model

Authors

Verstraelen T.; Vandenbrande S.; Gutiérrez-Sevillano J. J.; Ayers P. W.

Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids, Nancy, FR, 20/06/2016 - 23/06/2016

[Talk] Physically motivated force fields for noncovalent interactions

Authors

Verstraelen T.

Visit Software for Chemistry and Materials, Amsterdam, NL, 19/05/2016

[Talk] A New Framework for Ab Initio Polarizable Force Fields

Authors

Verstraelen T.

Visit Phenix Lab, UPMC, Paris, FR, 30/05/2016

[Talk] Constructing complete non-covalent force fields based on ab initio monomer densities

Authors

Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.; Verstraelen T.

Solvay Workshop - Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future, Brussels, BE, 05/04/2016 - 08/04/2016

[Talk] Force fields derived from electronic structure computations

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.

IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design”, Ghent, BE, 01/03/2016

[Talk] Metal-organic frameworks under pressure: A thermodynamic exploration

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

MolSim 2016: Understanding Molecular Simulations, Amsterdam, NL, 08/01/2016

2015

[Talk] Minimal Basis Iterative Stockholder: a Self-Consistent Hirshfeld Method Tailored to Force-Field Development

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.

Chemical Physics Symposium, Waterloo, CA, 06/11/2015 - 08/11/2015

[Talk] Recent Developments in Hirshfeld Density Partitioning Methods

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.

EUROMAT2015, Warsaw, PL, 20/09/2015 - 24/09/2015

[Talk] Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Ghysels A.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

EUROMAT2015, Warsaw, PL, 20/09/2015 - 24/09/2015

[Talk] Bridging the gap between conceptual DFT and polarizable force fields

Authors

Verstraelen T.

International Conference on Chemical Bonding (ICCB2015), Lihue, US, 02/07/2015 - 06/07/2015

[Talk] Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights

Authors

Vanduyfhuys L.; Verstraelen T.; Ghysels A.; Vandenbrande S.; Rogge S. M. J.; Demuynck R.; Schmid R.; Waroquier M.; Van Speybroeck V.

IAP PL3 meeting, Mons, BE, 05/02/2015

2014

[Talk] QuickFF: toward a generally applicable methodology to quickly derive accurate force fields for Metal-Organic Frameworks from ab initio input

Authors

Vanduyfhuys L.; Vandenbrande S.; Verstraelen T.; Schmid R.; Waroquier M.; Van Speybroeck V.

Workshop on Force Fields: From Atoms to Materials, Jülich, DE, 03/11/2014 - 05/11/2014

[Talk] How to Ensure the Accuracy of Polarizable Force Fields?

Authors

Verstraelen T.; Vandenbrande S.; Ayers P. W.

Workshop on Force Fields: From Atoms to Materials, Jülich, DE, 03/11/2014 - 05/11/2014

[Talk] Importance of the electronic kinetic energy in polarizable force fields

Authors

Verstraelen T.

SES Annual Technical Meeting 2014, West Lafayette, US, 01/10/2014 - 03/10/2014

[Talk] An efficient protocol to derive reliable additive nonbonding force fields

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

[Talk] Modeling Electrostatic Penetration Effects with Atoms in Molecules

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.; Waroquier M.

Symposium on Molecular Electrostatic Potentials, Brussels, BE, 22/10/2014

[Talk] QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal-Organic Frameworks from Ab Initio Input

Authors

Vanduyfhuys L.; Verstraelen T.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

Telluride Workshop on Many-Body Interactions: From Quantum Mechanics to Force Fields, Telluride, US, 15/06/2014 - 19/06/2014

[Talk] Tailoring Metal-organic frameworks for adsorption applications

Authors

Vanpoucke D. E. P.; Verstraelen T.; Vandichel M.; Ghysels A.; Lejaeghere K.; Van Speybroeck V.

E-MRS 2014 Spring Meeting, Lille, FR, 26/05/2014 - 30/05/2014

[Talk] Charge transfer in polarizable force fields: Importance of the electronic kinetic energy

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

247th ACS National Meeting & Exposition - Spring 2014, Dallas, US, 16/03/2014 - 20/03/2014

[Talk] Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

247th ACS National Meeting & Exposition - Spring 2014, Dallas, US, 16/03/2014 - 20/03/2014

[Talk] COK-18, A chain-like POSiSil

Authors

Smet S.; Vandenbrande S.; Verlooy P.; Joos L.; Vanduyfhuys L.; Verstraelen T.; Van Speybroeck V.; Martens J. A.

Annual IAP - WP2 Meeting (P7/05), Ghent, BE, 05/02/2014

[Talk] ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order

Authors

Verstraelen T.; Ayers P. W.

11th Quantum Chemistry in Belgium Meeting, Namur, BE, 23/01/2014

2013

[Talk] A new DFT approach to polarizable force-fields

Authors

Verstraelen T.

Interdisciplinary Conference Series: Applied Mathematics, Modeling, and Computer Science (AMMCS-2013), Waterloo, CA, 26/08/2013 - 30/11/2013

[Talk] A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials

Authors

Vanduyfhuys L.; Verstraelen T.; Vanpoucke D. E. P.; Waroquier M.; Van Speybroeck V.

MACADEMIA Annual Meeting, Brussels, BE, 10/06/2013 - 11/06/2013

[Talk] Robust methods for predicting the transition states of chemical reactions: New approaches that focus on key coordinates

Authors

Ayers P. W.; Rabi S.; Verstraelen T.; Burger S. K.

245th National Spring Meeting of the American-Chemical-Society (ACS), New Orleans, US, 07/04/2013 - 11/04/2013

[Talk] Derivation of generic force field terms & Applications to describe thermodynamics of nanoporous materials

Authors

Vanduyfhuys L.; Ghysels A.; Verstraelen T.; Vandichel M.; Waroquier M.; Van Speybroeck V.

IAP P7/05 Platform 3 meeting, Namur, BE, 10/01/2013

2012

[Talk] Bond Dissociation & Electronegativity Equalization

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

GQCG Discussion day on Exchange-correlation and Chemical Bonding, Ghent, BE, 08/10/2012

[Talk] Valence Force Fields for Microporous Materials

Authors

Verstraelen T.; Vanduyfhuys L.; Van Speybroeck V.; Waroquier M.

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Talk] The role of Kohn-Sham response in polarizable force fields

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Current Status of Conceptual Density Functional Theory, Ghent, BE, 13/04/2012

[Talk] ACKS2: atom-condensed Khon Sham DFT approximated to second order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

2011

[Talk] Faster Potential Energy Surfaces: The 'art' of Making Force Fields

Authors

Verstraelen T.

IPAM CCSWS4: Physical Frameworks for Sampling Chemical Compound Space, Los Angeles, US, 15/05/2011 - 20/05/2011

2010

[Talk] Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics

Authors

Van Speybroeck V.; Vanduyfhuys L.; Verstraelen T.; Vandichel M.; Van der Mynsbrugge J.; Waroquier M.

Metal Organic Frameworks (MOF 2010), Marseille, FR, 05/09/2010 - 08/09/2010

[Talk] The electronegativity equalization method and the split charge equilibration applied to organic systems: parameterization, validation and comparison

Authors

Verstraelen T.; Van Speybroeck V.; Waroquier M.

Advances in the Implementation of Polarizable Force Fields for Molecular Simulations, Lausanne, CH, 07/06/2010 - 09/06/2010

[Talk] The Development of Transferable Charge Equilibration Models

Authors

Verstraelen T.

Many-Body Interactions: From Quantum Mechanics to Force Fields, Telluride, US, 14/06/2010 - 18/06/2010

[Talk] Insights on the adsorption behavior of aromatics in MIL-47 and MIL-53 from a theoretical perspective

Authors

Vandichel M.; Van der Mynsbrugge J.; Verstraelen T.; Maes M.; Alaerts L.; De Vos D.; Waroquier M.

NCCC XI, Noordwijkerhout, NL, 01/03/2010 - 03/03/2010

2008

[Talk] Molecular Modeling: From Theory to Application

Authors

Verstraelen T.

FirW PhD Symposium 2008, Ghent, BE, 03/12/2008

[Talk] Zeobuilder & Tracks

Authors

Verstraelen T.

CCP1 Meeting: Molecular Modelling: Tools, GUIs and Visualisation, Warrington, GB, 11/03/2008 - 13/03/2008

[Talk] Formation mechanisms for new zeolite materials from a molecular modeling perspective

Authors

Van Speybroeck V.; Verstraelen T.; Vansteenkiste P.; Lesthaeghe D.; Aerts A.; Kirschhock C.; Martens J. A.; Waroquier M.

NCCC IX, Noordwijkerhout, NL, 03/03/2008 - 05/03/2008

2007

[Talk] New force-field models for biporous zeolites with guest molecules

Authors

Verstraelen T.; Ayers P. W.; Van Neck D.; Van Speybroeck V.; Waroquier M.

Advanced micro- and mesoporous materials, Varna, BG, 06/09/2007 - 09/09/2007

[Talk] Nanoslab formation from MFI precursors with interacting TPAOH

Authors

Vansteenkiste P.; Verstraelen T.; Van Speybroeck V.; Waroquier M.

Advanced micro- and mesoporous materials, Varna, BG, 06/09/2007 - 09/09/2007

[Talk] New methods in force-field development

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

NCCC VII, Noordwijkerhout, NL, 05/03/2007 - 07/03/2007

2006

[Talk] New developments in the parameterization of force fields based on ab initio training data

Authors

Verstraelen T.; Van Neck D.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

CECAM Workshop: Computational aspects of building blocks, nucleation, and synthesis of porous materials, Lyon, FR, 28/08/2006 - 31/08/2006

2004

[Talk] Zeobuilder: A GUI-toolkit with building algorithms for the construction of complex zeolite models

Authors

Verstraelen T.; Van Speybroeck V.; Waroquier M.

3rd EFCATS School of Catalysis, Ustron, PL, 21/09/2004 - 26/09/2004

Posters

2026

[Poster] Transport Properties, Correlation Times, and Uncertainties in Molecular Dynamics Simulations with the STable AutoCorrelation Integral Estimator Applied to Squalane

Authors

Bohy R.; Toraman G.; Fauconnier D.; Verstraelen T.

MolSim 2026, Amsterdam, NL, 05/01/2026 - 16/01/2026

2025

[Poster] Robust Derivation of Uncertainties, Correlation Times, and Transport Properties from Molecular Dynamics Simulations: A Force Field Validation Study on Squalane

Authors

Bohy R.; Toraman G.; Fauconnier D.; Verstraelen T.

First Symposium on Computational Chemistry in Flanders: Computational Design of Drugs and Materials, Brussel, BE, 12/12/2025

2022

[Poster] A Reactive Force Field for Alumina Systems

Authors

Dumortier L.; Creton B.; De Bruin T.; Verstraelen T.

CRF-ChemCYS 2022, Blankenberge, BE, 12/10/2022 - 14/10/2022

2019

[Poster] Comparing Different Machine Learning Force Fields: A Case Study of Aluminium

Authors

Cools-Ceuppens M.; Dambre J.; Verstraelen T.

MOFSIM2019, Ghent, BE, 10/04/2019 - 12/04/2019

2018

[Poster] Machine learning and materials science: ab initio screening to microstructure analysis

Authors

Larmuseau M.; Cools-Ceuppens M.; Sluydts M.; Verstraelen T.; Cottenier S.

34th winter school in theoretical chemistry: Machine Learning in Theoretical Chemistry, Helsinki, FI, 10/12/2018 - 13/12/2018

[Poster] Comparing different machine learning force fields: a case study of aluminium

Authors

Cools-Ceuppens M.; Dambre J.; Verstraelen T.

34th winter school in theoretical chemistry: Machine Learning in Theoretical Chemistry, Helsinki, FI, 10/12/2018 - 13/12/2018

[Poster] Towards an understanding of the role of π-cation interactions in accelerating living cationic ring-opening polymerization of unsaturated alkyl-2-oxazolines

Authors

Van den Broeck E.; Verbraeken B.; Cnudde P.; Dedecker K.; Demuynck R.; Verstraelen T.; Vanduyfhuys L.; Catak S.; Hoogenboom R.; Van Speybroeck V.

CECAM Workshop - Frontiers and challenges of computing metals for biochemical, medical and technological applications, Paris, FR, 11/07/2018 - 13/07/2018

2017

[Poster] Assessing the flexibility and loss of crystallinity in metal-organic frameworks from a thermodynamic point of view

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Vandenbrande S.; Maurin G.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

EuroMOF2017: 2nd European Conference on Metal Organic Frameworks and Porous Polymers, Delft, NL, 29/10/2017 - 01/11/2017

2016

[Poster] A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

MOF2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, US, 11/09/2016 - 15/09/2016

[Poster] A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity

Authors

Rogge S. M. J.; Wieme J.; Vanduyfhuys L.; Ghysels A.; Waroquier M.; Verstraelen T.; Maurin G.; Van Speybroeck V.

Theory and Applications of Computational Chemistry 2016 (TACC2016), Seattle, US, 31/08/2016

[Poster] Ab initio computed AIM densities as the basis for complete non-covalent force fields

Authors

Vandenbrande S.; Waroquier M.; Vanduyfhuys L.; Van Speybroeck V.; Verstraelen T.

Density- and response density-based models for Intermolecular Interactions in Molecular Assemblies and in Solids, Nancy, FR, 20/06/2016 - 23/06/2016

[Poster] Minimal Basis Iterative Stockholder (MBIS) Atoms-in-Molecules for Force-Field Development

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Quantum Chemistry in Belgium 12, Leuven, BE, 16/02/1016

[Poster] Extracting complete non-covalent force fields from ab initio computed electron densities

Authors

Vandenbrande S.; Verstraelen T.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Quantum Chemistry in Belgium 12, Leuven, BE, 16/02/1016

2015

[Poster] Extracting complete non-covalent force fields from ab initio computed electron densities

Authors

Vandenbrande S.; Verstraelen T.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

EUROMAT2015, Warsaw, PL, 20/09/2015 - 24/09/2015

[Poster] Minimal Basis Iterative Stockholder: a Concise and Reliable Representation of the Electron Density

Authors

Verstraelen T.; Vanduyfhuys L.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015

[Poster] A comparison of barostats for the mechanical characterisation of MOFs

Authors

Rogge S. M. J.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Maurin G.; Van Speybroeck V.

Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, Berlin, DE, 13/07/2015 - 23/07/2015

[Poster] Modeling breathing of Mil-53: from force fields to thermodynamic insights

Authors

Vanduyfhuys L.; Verstraelen T.; Ghysels A.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Schmid R.; Maurin G.; Waroquier M.; Van Speybroeck V.

Flexibility and disorder in Metal-Organic Frameworks, Paris, FR, 03/06/2015 - 05/06/2015

[Poster] On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks

Authors

Rogge S. M. J.; Vanduyfhuys L.; Verstraelen T.; Maurin G.; Van Speybroeck V.

MolSim 2015: Understanding Molecular Simulations, Amsterdam, NL, 05/01/2015 - 16/01/2015

2014

[Poster] On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks

Authors

Rogge S. M. J.; Vanduyfhuys L.; Verstraelen T.; Maurin G.; Van Speybroeck V.

International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nose Dynamics 30 Years (NOSE30), Tokyo, JP, 10/11/2014 - 11/11/2014

[Poster] On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks

Authors

Rogge S. M. J.; Vanduyfhuys L.; Verstraelen T.; Maurin G.; Van Speybroeck V.

Workshop on Force Fields: From Atoms to Materials, Jülich, DE, 03/11/2014 - 05/11/2014

[Poster] QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input

Authors

Vanduyfhuys L.; Vandenbrande S.; Verstraelen T.; Schmid R.; Waroquier M.; Van Speybroeck V.

Workshop on Force Fields: From Atoms to Materials, Jülich, DE, 03/11/2014 - 05/11/2014

[Poster] Complete non-bonding force field derived from monomer electron densities

Authors

Vandenbrande S.; Verstraelen T.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Workshop on Force Fields: From Atoms to Materials, Jülich, DE, 03/11/2014 - 05/11/2014

[Poster] Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil

Authors

Vandenbrande S.; Verlooy P.; Smet S.; Joos L.; Vanduyfhuys L.; Verstraelen T.; Martens J. A.; Van Speybroeck V.

Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014

[Poster] An efficient protocol to derive reliable additive nonbonding force fields

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

[Poster] How to ensure the accuracy of polarizable force fields?

Authors

Verstraelen T.

WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, CL, 05/10/2014 - 10/10/2014

[Poster] QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal Organic Frameworks from ab Initio Input

Authors

Vanduyfhuys L.; Verstraelen T.; Vandichel M.; Waroquier M.; Van Speybroeck V.

MOF2014, Kobe, JP, 28/09/2014 - 01/10/2014

[Poster] An efficient protocol to derive reliable additive nonbonding force fields

Authors

Verstraelen T.; Vandenbrande S.; Vanduyfhuys L.; Van Speybroeck V.

Annual IAP Meeting (P7/05), Louvain-la-Neuve, BE, 19/09/2014

[Poster] Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil

Authors

Vandenbrande S.; Verlooy P.; Smet S.; Joos L.; Vanduyfhuys L.; Verstraelen T.; Martens J. A.; Van Speybroeck V.

Annual IAP Meeting (P7/05), Louvain-la-Neuve, BE, 19/09/2014

[Poster] Extended Hirshfeld: Atomic charges that combine accurate electrostatics with transferability

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

247th ACS National Meeting & Exposition - Spring 2014, Dallas, US, 16/03/2014 - 20/03/2014

[Poster] Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications

Authors

Vanpoucke D. E. P.; Cottenier S.; Verstraelen T.; Van Speybroeck V.; Van Damme S.; Bultinck P.; Van Driessche I.

11th Quantum Chemistry in Belgium Meeting, Namur, BE, 23/01/2014

2013

[Poster] Functionalized Metal-Organic Frameworks: MIL-47(V)+X : a computational investigation of its properties

Authors

Vanpoucke D. E. P.; Biswas S.; Verstraelen T.; Vandichel M.; Couck S.; Leus K.; Liu Y.-Y.; Waroquier M.; Van Speybroeck V.; Denayer J. F. M.; Van Der Voort P.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] ACKS2: Atom-condensed Kohn-Sham DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] QuickFF: a generally applicable methodology to quickly derive accurate force fields from ab initio input

Authors

Vanduyfhuys L.; Verstraelen T.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials

Authors

Vanduyfhuys L.; Verstraelen T.; Vanpoucke D. E. P.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] Fractionally Occupied 1DM Analysis with Constrained Optimization

Authors

Chan M.; Verstraelen T.; Ayers P. W.

DFT2013, Durham, GB, 09/09/2013 - 13/09/2013

[Poster] Atom-Condensed Kohn Sham DFT approximated to second order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

DFT2013, Durham, GB, 09/09/2013 - 13/09/2013

[Poster] ACKS2: Atom-Condensed Kohn-Sham nd DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

GRC Meeting on Electron Distribution & Chemical Bonding, Les Diablerets, CH, 02/06/2013 - 07/06/2013

[Poster] ACKS2: Atom-Condensed Kohn-Sham DFT approximated to 2nd order

Authors

Verstraelen T.; Ayers P. W.; Van Speybroeck V.; Waroquier M.

GRC Meeting on Electron Distribution & Chemical Bonding, Les Diablerets, CH, 02/06/2013 - 07/06/2013

2012

[Poster] Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points

Authors

Vanduyfhuys L.; Verstraelen T.; Vandichel M.; Ghysels A.; Waroquier M.; Van Speybroeck V.

MOF2012, Edinburgh, GB, 16/09/2012 - 19/09/2012

[Poster] Ab initio parametrised force field for the flexible Metal-Organic Framework MIL-53(Al)

Authors

Vanduyfhuys L.; Verstraelen T.; Vandichel M.; Waroquier M.; Van Speybroeck V.

MOF2012, Edinburgh, GB, 16/09/2012 - 19/09/2012

[Poster] Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility

Authors

Vanduyfhuys L.; Verstraelen T.; Vandichel M.; Waroquier M.; Van Speybroeck V.

ICTAC-14, Koudekerke/Vlissingen, NL, 26/06/2012 - 30/06/2012

[Poster] Using density functional theory for estimating force field parameters

Authors

Vanduyfhuys L.; Verstraelen T.; Vandichel M.; Waroquier M.; Van Speybroeck V.

DFTM2012, Ghent, BE, 01/04/2012 - 06/04/2012

2011

[Poster] Introducing BSSE as an extra energy term in molecular dynamics

Authors

Van Houteghem M.; Ghysels A.; Verstraelen T.; Van Speybroeck V.; Waroquier M.; Kirschhock C.; Martens J. A.

IAP Annual Meeting 2011, Leuven, BE, 21/11/2011 - 22/11/2011

[Poster] Influence of protein environment on the EPR properties of flavine radicals: a QM/MM study

Authors

Pauwels E.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.

5th symposium on Theoretical Biophysics (TheoBio 2011), Madeira, PT, 08/06/2011 - 12/06/2011

2010

[Poster] Insight into zeolite nanogrowth through the analysis of vibrational spectra in terms of internal coordinates

Authors

Van Houteghem M.; Verstraelen T.; Van Neck D.; Kirschhock C.; Martens J. A.; Waroquier M.

FirW PhD symposium 2010, Ghent, BE, 01/12/2010

[Poster] Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics

Authors

Vanduyfhuys L.; Verstraelen T.; Vandichel M.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

Metal Organic Frameworks (MOF 2010), Marseille, FR, 05/09/2010 - 08/09/2010

[Poster] Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study

Authors

Pauwels E.; Verstraelen T.; De Sterck B.; Kay C. W. M.; Van Speybroeck V.; Waroquier M.

Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms (2010), Edinburgh, Scotland, GB, 30/06/2010 - 03/07/2010