Research Explorer

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Researcher

Toon Verstraelen

Publications & Research Data

Awards & Distinctions

178 Results

2026

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

Robbe BohyGözdenur ToramanDieter FauconnierToon Verstraelen

2025

Example Trajectory Data and Jupyter Notebooks Showing How to Compute Various Properties with STACIE

Gözdenur ToramanToon Verstraelen

Explicit electrons in machine learning potentials

Maarten Cools-CeuppensJoni DambreToon Verstraelen

MLP-driven Monte Carlo exploration of Al/Si zeolite configurations

Kendrick Di PiroJelle VekemanToon Verstraelen

Model-informed training data curation for reactive all-atom potentials

Loïc DumortierToon VerstraelenJelle VekemanTheodorus De BruinBenoit Creton

Robust derivation of uncertainties, correlation times, and transport properties from molecular dynamics simulations : a force field validation study on squalane

Robbe BohyGözdenur ToramanDieter FauconnierToon Verstraelen

Sodium Chloride Electrolyte Equilibrium Molecular Dynamics Simulations

Gözdenur ToramanToon Verstraelen

STable AutoCorrelation Integral Estimator : robust and accurate transport properties from molecular dynamics simulations

Gözdenur ToramanDieter FauconnierToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

The AutoCorrelation Integral Drill (ACID) Test Set

Gözdenur ToramanDieter FauconnierToon Verstraelen

2024

GBasis : a Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions

Taewon David KimLeila PujalMichelle RicherMaximilian van ZylMarco Martínez-GonzálezAlireza TehraniValerii ChuikoGabriela Sánchez-DiazWesley SanchezWilliam Adams et al.

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Grid : a Python library for molecular integration, interpolation, differentiation, and more

Alireza TehraniXiaotian Derrick YangMarco Martínez-GonzálezLeila PujalRaymundo Hernández-EsparzaMatthew ChanEsteban Vöhringer-MartinezToon VerstraelenPaul W. AyersFarnaz Heidar Zadeh

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

How to account for delocalized bonding in polarizable force fields?

Toon Verstraelen

Improving the physics and parametrization of ReaxFF : lessons from the past and insights for the future

Toon Verstraelen

Improving the physics and parametrization of ReaxFF : lessons from the past and insights for the future

Toon Verstraelen

Managing expectations and imbalanced training data in reactive force field development : an application to water adsorption on alumina

Loïc DumortierCéline ChizalletBenoit CretonTheodorus de BruinToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Simple molecular model for hydrated silicate ionic liquids, a realistic zeolite precursor

Jelle VekemanDries VandenabeeleNikolaus DoppelhammerElisabeth VandeurzenEric BreynaertChristine E. A. KirschhockToon Verstraelen

A1 Journal Article in CHEMISTRY OF MATERIALS

The tale of HORTON : lessons learned in a decade of scientific software development

Matthew ChanToon VerstraelenAlireza TehraniMichelle RicherXiaotian Derrick YangTaewon David KimEsteban Vöhringer-MartinezFarnaz Heidar ZadehPaul W. Ayers

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Unlocking the potential of ionic hydrogels serving muscle tissue engineering applications

Joeri Van MeersscheJelle VekemanToon VerstraelenJ. MaddenSandra Van Vlierberghe

Variational Hirshfeld partitioning : general framework and the additive variational Hirshfeld partitioning method

Farnaz Heidar-ZadehCarlos Castillo-OrellanaMaximilian van ZylLeila PujalToon VerstraelenPatrick BultinckEsteban Vöhringer-MartinezPaul W. Ayers

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2023

A reactive molecular dynamics study of chlorinated organic compounds : part II : a ChemTraYzer study of chlorinated dibenzofuran formation and decomposition processes

Lukas KrepFelix SchmalzFlorian SolbachLeonid Maximowitsch KomissarovThomas NevolianisWassja A. KoppToon VerstraelenKai Leonhard

A1 Journal Article in CHEMPHYSCHEM

A reactive molecular dynamics study of chlorinated organic compounds, part I : force field development

Leonid Maximowitsch KomissarovLukas KrepFelix SchmalzWassja A. KoppKai LeonhardToon Verstraelen

A1 Journal Article in CHEMPHYSCHEM

An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions

Alireza TehraniJames S. M. AndersonDebajit ChakrabortyJuan I. Rodriguez‐HernandezDavid C. ThompsonToon VerstraelenPaul W. AyersFarnaz Heidar Zadeh

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Development and applications of the frequency-dependent polarizable force field ACKS2ω

YingXing ChengToon Verstraelen

Development of accurate and reliable methods for in silico modeling of adsorption in nanoporous materials

Ruben GoeminneToon Verstraelen

DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials

Ruben GoeminneLouis VanduyfhuysVeronique Van SpeybroeckToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

EMD data for the paper "Impact of ad-hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations"

Gözdenur ToramanToon VerstraelenDieter Fauconnier

Fanpy : a python library for prototyping multideterminant methods in ab initio quantum chemistry

Taewon D. KimM. RicherGabriela Sánchez‐DíazRamón Alain Miranda‐QuintanaToon VerstraelenFarnaz Heidar ZadehPaul W. Ayers

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Impact of ad hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations

Gözdenur ToramanToon VerstraelenDieter Fauconnier

A1 Journal Article in LUBRICANTS

Machine learning potentials for metal-organic frameworks using an incremental learning approach

Sander VandenhauteMaarten Cools-CeuppensSimon DeKeyserToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in NPJ COMPUTATIONAL MATERIALS

New tools for high-dimensional, expensive, black-box global optimization functions applied to ReaxFF parameterizations

Michael Freitas GustavoToon Verstraelen

Nuclear quantum effects in proton transfer reactions

Aran LamaireMassimo BocusRuben GoeminneSander VandenhauteMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

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

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

Physical constraints on polarization and charge transport in machine-learning potentials

Maarten Cools-CeuppensJoni DambreToon Verstraelen

Quantum free energy profiles for molecular proton transfers

Aran LamaireMaarten Cools-CeuppensMassimo BocusToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Revealing nonequilibrium phenomena and slow dynamics in many-body systems through machine learning

Corneel CasertJan RyckebuschToon Verstraelen

Sensitivity analysis for ReaxFF reparametrization using the Hilbert-Schmidt independence criterion

Michael Freitas GustavoMatti HellströmToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

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

Gözdenur ToramanToon VerstraelenDieter Fauconnier

The significance of fluctuating charges for molecular polarizability and dispersion coefficients

YingXing ChengToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

TS42 TD-DFT Dipole Polarizabilities as a function of imaginary frequency

YingXing ChengToon Verstraelen

2022

A frequency-dependent polarizable force field : ACKS2ω

YingXing ChengToon Verstraelen

A new framework for frequency-dependent polarizable force fields

YingXing ChengToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

A physically sound basis for polarization in machine-learning force fields

Maarten Cools-CeuppensJoni DambreToon Verstraelen

A reactive force field for alumina systems

Loïc DumortierBenoît CretonTheodorus De BruinToon Verstraelen

Accurately determining the phase transition temperature of CsPbI3 via random-phase approximation calculations and phase-transferable machine learning potentials

Tom BraeckeveltRuben GoeminneSander VandenhauteSander BorgmansToon VerstraelenJulian A. SteeleMaarten B. J. RoeffaersJohan HofkensSven RoggeVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY OF MATERIALS

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

Tom BraeckeveltRuben GoeminneSander VandenhauteSander BorgmansToon VerstraelenJulian A. SteeleMaarten B. J. RoeffaersJohan HofkensSven RoggeVeronique Van Speybroeck

Constrained iterative Hirshfeld charges : a variational approach

Leila PujalMaximilian Van ZylEsteban Vöhringer-MartinezToon VerstraelenPatrick BultinckPaul W. AyersFarnaz Heidar-Zadeh

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

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

Michael Freitas GustavoToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMINFORMATICS

Incorporating long-range interactions and polarization in machine learning potentials with explicit electrons

Maarten Cools-CeuppensToon VerstraelenJoni Dambre

Machine learning potentials for metal-organic frameworks with thermodynamic transferability

Sander VandenhauteVeronique Van SpeybroeckToon VerstraelenMaarten Cools-Ceuppens

Modeling electronic response properties with an explicit-electron machine learning potential

Maarten Cools-CeuppensJoni DambreToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Nonbonded force field parameters from minimal basis iterative stockholder partitioning of the molecular electron density improve CB7 host-guest affinity predictions

Duván GonzálezLuis MacayaCarlos Castillo-OrellanaToon VerstraelenStefan Vogt-GeisseEsteban Vöhringer-Martinez

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

Optimizing potential energy surface models

Leonid Maximowitsch KomissarovToon Verstraelen

Physically sound long-range interactions in machine-learning potentials

Maarten Cools-CeuppensJoni DambreToon Verstraelen

Reliable calculation of lubricant properties from equilibrium molecular dynamics simulations

Gözdenur ToramanToon VerstraelenDieter Fauconnier

Reliable calculation of thermophysical lubricant properties from equilibrium molecular dynamics simulations

Gözdenur ToramanToon VerstraelenDieter Fauconnier

Supporting data for "Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics"

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

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

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

Zeo-1 : a computational data set of zeolite structures

Leonid Maximowitsch KomissarovToon Verstraelen

A1 Journal Article in SCIENTIFIC DATA

2021

A dataset for beta-glycine with Wannier centers

Maarten Cools-CeuppensJoni DambreToon Verstraelen

Charting the complete thermodynamic landscape of gas adsorption for a responsive metal–organic framework

Ruben GoeminneSimon KrauseStefan KaskelToon VerstraelenJack D. Evans

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

eQM7: a dataset for small molecules with Foster-Boys centers

Maarten Cools-CeuppensJoni DambreToon Verstraelen

GloMPO (Globally Managed Parallel Optimization) Benchmark Test Data

Michael Freitas GustavoToon Verstraelen

Improving the silicon interactions of GFN-xTB

Leonid Maximowitsch KomissarovToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

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

Toon VerstraelenWilliam AdamsLeila PujalAlireza TehraniBraden D. KellyLuis MacayaFanwang MengMichael RicherRaymundo Hernandez-EsparzaXiaotian Derrick Yang et al.

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Dynamics simulations for constitutive modelling of TEHL

Gözdenur ToramanDieter FauconnierToon Verstraelen

NMR crystallography reveals sodium-zundel anion complexes as structure-directing agents for zeolites

Karel AsselmanNick PellensSambhu RadhakrishnanVinodchandran Chandrasekharan NairJohan MartensFrancis TaulelleToon VerstraelenMatti HellströmEric BreynaertChristine Kirschhock

ParAMS : Parameter optimization for Atomistic and Molecular Simulations

Leonid Maximowitsch KomissarovRobert RügerMatti HellströmToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

Polarization catastrophe in polarizable force fields : strong conditions for damped interactions

YingXing ChengRuben GoeminneToon Verstraelen

Reparameterization of computational chemistry force fields using GloMPO (Globally Managed Parallel Optimization)

Michael Freitas GustavoToon Verstraelen

Structure-aided optimization of non-nucleoside M. tuberculosis thymidylate kinase inhibitors

Lijun SongRomain MerceronFabian HulpiaAinhoa LuciaBegona GraciaYanlin JianMartijn RisseeuwToon VerstraelenPaul CosJose A. Ainsa et al.

A1 Journal Article in EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

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

Karel AsselmanNick PellensSambhu RadhakrishnanC. Vinod ChandranJohan A. MartensFrancis TaulelleToon VerstraelenMatti HellströmEric BreynaertChristine E. A. Kirschhock

A1 Journal Article in MATERIALS HORIZONS

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

Maarten Cools-CeuppensJoni DambreToon Verstraelen

Zeo-1: A computational data set of zeolite structures

Leonid Maximowitsch KomissarovToon Verstraelen

2020

Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines

Elias Van Den BroeckBart VerbraekenKaren DedeckerPieter CnuddeLouis VanduyfhuysToon VerstraelenKristof Van HeckeValentin-Victor JercaSaron CatakRichard Hoogenboom et al.

A1 Journal Article in MACROMOLECULES

Simple models for weak interactions

Toon Verstraelen

2019

Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes

Sven RoggeRuben GoeminneRuben DemuynckJuan José Gutiérrez SevillanoSteven VandenbrandeLouis VanduyfhuysMichel WaroquierToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in ADVANCED THEORY AND SIMULATIONS

Modeling weak interactions with spherical atomic electron densities

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

ReaxFF parameter optimization with Monte-Carlo and evolutionary algorithms : guidelines and insights

Ganna ShchygolAlexei YakovlevTomáš TrnkaAdri CT van DuinToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Understanding noncovalent interactions in force fields through quantum mechanics : application to gas adsorption in metal-organic frameworks

Steven VandenbrandeVeronique Van SpeybroeckToon Verstraelen

2018

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

Sven RoggeJelle WiemeRuben DemuynckLouis VanduyfhuysSteven VandenbrandeToon VerstraelenMichel WaroquierGuillaume MaurinVeronique Van Speybroeck

Ab initio evaluation of Henry coefficients using importance sampling

Steven VandenbrandeMichel WaroquierVeronique Van SpeybroeckToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Characterisation of magnesium ascorbyl phosphate, a raw material in cell therapy

Xiaolong XuMagdalena WoźniczkaToon VerstraelenKristof Van HeckePatrick BultinckCarl MenschDieter BuystEric DeconinckEvelien WynendaeleKaren Herman et al.

Derivation and application of a reliable procedure to computationally model the mechanical stability of rigid and flexible metal-organic frameworks

Sven RoggeVeronique Van SpeybroeckToon Verstraelen

Evaluating a linear machine learning force field for aluminium

Maarten Cools-CeuppensToon Verstraelen

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

Louis VanduyfhuysSteven VandenbrandeJelle WiemeMichel WaroquierToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Fluctuating atomic charges in polarizable force fields

Toon Verstraelen

Lecture / Speech

Fluctuating atomic charges in polarizable force fields

Toon Verstraelen

Hydration free energies in the FreeSolv database calculated with polarized iterative Hirshfeld charges

Maximiliano RiquelmeAlejandro LaraDavid L MobleyToon VerstraelenAdelio R MatamalaEsteban Vöhringer-Martinez

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

Information theory of atoms in molecules

Toon Verstraelen

Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes

Farnaz Heidar-ZadehPaul W AyersToon VerstraelenIvan VinogradovEsteban Vohringer-MartinezPatrick Bultinck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Intermolecular interactions with coarse-grained electron densities

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

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

Michiel LarmuseauMaarten Cools-CeuppensMichael SluydtsToon VerstraelenStefaan Cottenier

Multiscale partial charge estimation on graphene for neutral, doped and charged flakes

Anastasiia MaslechkoToon VerstraelenTitus van ErpEnrico Riccardi

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Toon VerstraelenSteven VandenbrandeFarnaz Heidar-ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul Ayers

ReaxFF parameter optimization : recent advances and insights

Anna ShchygolAlexei YakovlevTomáš TrnkaToon Verstraelen

Systematic improvement of approximations with smooth Coulomb potentials

Cristina E. Gonzalez-EspinozaToon VerstraelenPaul W. AyersAndreas Savin

Variational Hirshfeld Partitioning & Weak Interactions

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

Lecture / Speech

Variational information-theoretic atoms-in-molecules

Farnaz Heidar ZadehToon VerstraelenEsteban Vohringer-MartinezPatrick BultinckPaul Ayers

2017

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

Sandra RabiAnand HG PatelSteven K BurgerToon VerstraelenPaul W Ayers

A1 Journal Article in STRUCTURAL CHEMISTRY

Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields

Steven VandenbrandeToon VerstraelenJuan José Gutiérrez SevillanoMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

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

Toon VerstraelenSteven VandenbrandeFarnaz Heidar ZadehLouis VanduyfhuysMichel WaroquierVeronique Van SpeybroeckPaul W. Ayers

The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions

Steven VandenbrandeMichel WaroquierVeronique Van SpeybroeckToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Variational information-theoretic atoms-in-molecules

Farnaz Heidar ZadehPatrick BultinckToon VerstraelenPaul W Ayers

2016

An explicit approach to conceptual density functional theory descriptors of arbitrary order

Farnaz Heidar-ZadehMichael RicherStijn FiasRamón A Miranda-QuintanaMatthew ChanMarco Franco-PérezCristina E González-EspinozaTaewon David KimCaitlin LanssensAnand HG Patel et al.

A1 Journal Article in CHEMICAL PHYSICS LETTERS

eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations

Md Mahbubul IslamGrigory KolesovToon VerstraelenEfthimios KaxirasAdri CT van Duin

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Is the error on first-principles volume predictions absolute or relative?

Kurt LejaeghereLouis VanduyfhuysToon VerstraelenVeronique Van SpeybroeckStefaan Cottenier

A1 Journal Article in COMPUTATIONAL MATERIALS SCIENCE

Minimal basis iterative stockholder : atoms in molecules for force-field development

Toon VerstraelenSteven VandenbrandeFarnaz Heidar-ZadehLouis VanduyfhuysVeronique Van SpeybroeckMichel WaroquierPaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

The local response of global descriptors

Farnaz Heidar-ZadehStijn FiasEsteban Vöhringer-MartinezToon VerstraelenPaul W Ayers

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

The ReaxFF reactive force-field : development, applications and future directions

Thomas P SenftleSungwook HongMd Mahbubul IslamSudhir B KylasaYuanxia ZhengYun Kyung ShinChad JunkermeierRoman Engel-HerbertMichael J JanikHasan Metin Aktulga et al.

A1 Journal Article in NPJ COMPUTATIONAL MATERIALS

Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion

Sven RoggeJelle WiemeLouis VanduyfhuysSteven VandenbrandeGuillaume MaurinToon VerstraelenMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY OF MATERIALS

When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory

Farnaz Heidar ZadehRamón Alain Miranda-QuintanaToon VerstraelenPatrick BultinckPaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2015

A comparison of barostats for the mechanical characterization of metal-organic frameworks

Sven RoggeLouis VanduyfhuysAn GhyselsMichel WaroquierToon VerstraelenG MaurinVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Can the electronegativity equalization method predict spectroscopic properties?

Toon VerstraelenPatrick Bultinck

A1 Journal Article in SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input

Louis VanduyfhuysSteven VandenbrandeToon VerstraelenRochus SchmidMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

2014

Assessing the accuracy of new geminal-based approaches

Paweł TecmerKatharina BoguslawskiPaul JohnsonPeter A LimacherMatthew ChanToon VerstraelenPaul W Ayers

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Catalytic performance of vanadium MIL-47 and linker-substituted variants in the oxidation of cyclohexene: a combined theoretical and experimental approach

Matthias VandichelShyam Prosad BiswasKaren LeusJoachim PaierJoachim SauerToon VerstraelenPascal Van Der VoortMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMPLUSCHEM

Charge transfer in polarizable force fields: importance of the electronic kinetic energy

Toon VerstraelenPaul W AyersVeronique Van SpeybroeckMichel Waroquier

Critical analysis of the accuracy of models predicting or extracting liquid structure information

Marc Van HouteghemAn GhyselsToon VerstraelenWard PoelmansMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Direct computation of parameters for accurate polarizable force fields

Toon VerstraelenSteven VandenbrandePaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability

Toon VerstraelenPaul W AyersVeronique Van SpeybroeckMichel Waroquier

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

Danny VanpouckeStefaan CottenierToon VerstraelenVeronique Van SpeybroeckSofie Van DammePatrick BultinckIsabel Van Driessche

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

PG YotZ BoudeneJ MaciaD GranierLouis VanduyfhuysToon VerstraelenVeronique Van SpeybroeckT DevicC SerreG Ferey et al.

A1 Journal Article in CHEMICAL COMMUNICATIONS

Tailoring metal-organic frameworks for adsorption applications

Danny VanpouckeToon VerstraelenMatthias VandichelAn GhyselsKurt LejaeghereVeronique Van Speybroeck

The influence of Ser-154, Cys-113, and the phosphorylated threonine residue on the catalytic reaction mechanism of Pin1

Esteban Vöhringer-MartinezToon VerstraelenPaul W Ayers

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

2013

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

Louis VanduyfhuysToon VerstraelenDanny VanpouckeMichel WaroquierVeronique Van Speybroeck

ACKS2: atom-condensed Kohn Sham DFT approximated to second order

Toon VerstraelenVeronique Van SpeybroeckMichel WaroquierPaul W Ayers

ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

Toon VerstraelenPW AyersVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields

Ann De BlieckSaron CatakWouter DebrouwerJózef DrabowiczKaren HemelsoetToon VerstraelenMichel WaroquierVeronique Van SpeybroeckChristian Stevens

A1 Journal Article in EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties

Danny VanpouckeShyam Prosad BiswasToon VerstraelenMatthias VandichelSarah CouckKaren LeusYing-Ya LiuMichel WaroquierVeronique Van SpeybroeckJoeri Denayer et al.

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

Toon VerstraelenPaul W AyersVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

New functionalized metal-organic frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3) : synthesis, characterization, and CO2 adsorption properties

Shyam Prosad BiswasDanny VanpouckeToon VerstraelenMatthias VandichelSarah CouckKaren LeusYing-Ya LiuMichel WaroquierVeronique Van SpeybroeckJoeri FM Denayer et al.

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Robust methods for predicting the transition states of chemical reactions: new approaches that focus on key coordinates

Paul W AyersSandra RabiToon VerstraelenSteven K Burger

2012

Ab initio parameterized force field for the metal-organic framework MIL-53(Al)

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

Ab initio parametrised force field for the flexible metal-organic framework MIL-53(Al)

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

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

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

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

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

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

Toon VerstraelenPW AyersVeronique Van SpeybroeckMichel Waroquier

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

Marc Van HouteghemToon VerstraelenAn GhyselsLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

Assessment of atomic charge models for gas-phase computations on polypeptides

Toon VerstraelenEwald PauwelsFrank De ProftVeronique Van SpeybroeckPaul GeerlingsMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Automated parametrization of AMBER force field terms from vibrational analysis with a focus on functionalizing dinuclear zinc(II) scaffolds

Steven K BurgerMike LacasseToon VerstraelenJoel DrewryPatrick GunningPaul W Ayers

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Bond dissociation & electronegativity equalization

Toon VerstraelenPaul W AyersVeronique Van SpeybroeckMichel Waroquier

Computation of charge distribution and electrostatic potential in silicates with the use of chemical potential equalization models

Toon VerstraelenSergey V SukhomlinovVeronique Van SpeybroeckMichel WaroquierKonstantin S Smirnov

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

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

Louis VanduyfhuysToon VerstraelenMatthias VandichelAn GhyselsMichel WaroquierVeronique Van Speybroeck

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

An GhyselsMatthias VandichelToon VerstraelenMonique A van der VeenDirk E De VosMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

The conformational sensitivity of iterative stockholder partitioning schemes

Toon VerstraelenPaul W AyersVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS LETTERS

Using density functional theory for estimating force field parameters

Louis VanduyfhuysToon VerstraelenMatthias VandichelMichel WaroquierVeronique Van Speybroeck

Valence force fields for microporous materials

Toon VerstraelenLouis VanduyfhuysVeronique Van SpeybroeckMichel Waroquier

2011

Atomic velocity projection method: a new analysis method for vibrational spectra in terms of internal coordinates for a better understanding of zeolite nanogrowth

Marc Van HouteghemToon VerstraelenDimitri Van NeckChristine KirschhockJohan A MartensMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Faster potential energy surfaces: the art of making force fields

Toon Verstraelen

Introducing BSSE as an extra energy term in molecular dynamics

Marc Van HouteghemAn GhyselsToon VerstraelenVeronique Van SpeybroeckMichel WaroquierChristine KirschhockJohan Martens

The significance of parameters in charge equilibration models

Toon VerstraelenPatrick BultinckVeronique Van SpeybroeckPW AyersDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2010

Conformational sampling of macrocyclic alkenes using a Kennard Stone-based algorithm

Diederica ClaeysToon VerstraelenEwald PauwelsChristian StevensMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

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

Veronique Van SpeybroeckLouis VanduyfhuysToon VerstraelenMatthias VandichelJeroen Van der MynsbruggeMichel Waroquier

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

Louis VanduyfhuysToon VerstraelenMatthias VandichelJeroen Van der MynsbruggeMichel WaroquierVeronique Van Speybroeck

Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study

Ewald PauwelsReinout DeclerckToon VerstraelenBart De SterckChristopher WM KayVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

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

Ewald PauwelsReinout DeclerckToon VerstraelenBart De SterckCWM KayVeronique Van SpeybroeckMichel Waroquier

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

Matthias VandichelJeroen Van der MynsbruggeToon VerstraelenMichael MaesLuc AlaertsDirk De VosMichel WaroquierVeronique Van Speybroeck

Opposite regiospecific ring opening of 2-(cyanomethyl)aziridines by hydrogen bromide and benzyl bromide : experimental study and theoretical rationalization

Saron CatakMatthias D'hoogheToon VerstraelenKaren HemelsoetAndries Van NieuwenhoveHyun-Joon HaMichel WaroquierNorbert De KimpeVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF ORGANIC CHEMISTRY

TAMkin : a versatile package for vibrational analysis and chemical kinetics

An GhyselsToon VerstraelenKaren HemelsoetMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

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

Toon VerstraelenVeronique Van SpeybroeckMichel Waroquier

2009

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

Reinout DeclerckBart De SterckToon VerstraelenGuido VerniestSven MangelinckxJan JacobsNorbert De KimpeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in Chemistry - A European Journal

Molecular dynamics study of the silica-water-SDA interactions

Bartlomiej SzyjaAntonius JansenToon VerstraelenRutger van Santen

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular Modeling of the Synthesis of Zeolites and Related Nanoporous Materials

Toon VerstraelenVeronique Van SpeybroeckMichel Waroquier

Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis

Toon VerstraelenBartomiej M SzyjaDavid LesthaegheReinout DeclerckVeronique Van SpeybroeckMichel WaroquierAntonius PJ JansenAlexander AertsLana RA FollensJohan A Martens et al.

A1 Journal Article in TOPICS IN CATALYSIS

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

Toon VerstraelenVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in Journal of Chemical Physics

2008

Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach

An GhyselsVeronique Van SpeybroeckToon VerstraelenDimitri Van NeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Effect of temperature on the EPR properties of a rhamnose alkoxy radical : a DFT molecular dynamics study

Ewald PauwelsToon VerstraelenMichel Waroquier

A1 Journal Article in SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Formation mechanisms for new zeolite materials from a molecular modeling perspective

Veronique Van SpeybroeckToon VerstraelenPeter VansteenkisteDavid LesthaegheAlexander AertsChristine E.A. KirschhockJohan A. MartensMichel Waroquier

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

Toon VerstraelenMarc Van HouteghemVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

MFI fingerprint: How pentasil-induced IR bands shift during zeolite nanogrowth

David LesthaeghePeter VansteenkisteToon VerstraelenAn GhyselsCEA KIRSCHHOCKJA MARTENSVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Temperature study of a glycine radical in the solid state adopting a DFT periodic approach: Vibrational analysis and comparison with EPR experiments

Ewald PauwelsToon VerstraelenHendrik De CoomanVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical investigation of silica nanoparticles in zeolite aggregation

Emmanuel Baribefe NazigaDavid LesthaeghePeter VansteenkisteToon VerstraelenVeronique Van SpeybroeckMichel Waroquier

ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks

Toon VerstraelenVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL INFORMATION AND MODELING

2007

The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Toon VerstraelenDimitri Van NeckPaul W AyersVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Vibrational modes in partially optimized molecular systems

An GhyselsDimitri Van NeckVeronique Van SpeybroeckToon VerstraelenMichel Waroquier

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

2006

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

Peter VansteenkisteToon VerstraelenVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in CHEMICAL PHYSICS

The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Toon VerstraelenDimitri Van NeckPaul W AyersVeronique Van SpeybroeckMichel Waroquier

The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data

Toon VerstraelenDimitri Van NeckP. W. AyersSimon Van SpeybroeckMichel Waroquier