Research Explorer

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Project

BOF-ZAP-professorship in molecular physics

Outputs & Impact

Publications & research data ( 44 )

Transport properties, correlation times, and uncertainties in molecular dynamics simulations with the STable AutoCorrelation Integral Estimator applied to squalane

Robbe BohyGözdenur ToramanDieter FauconnierToon Verstraelen

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

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

Kendrick Di PiroJelle VekemanToon Verstraelen

Explicit electrons in machine learning potentials

Maarten Cools-CeuppensJoni DambreToon 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

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

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

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

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

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

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

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

Nuclear quantum effects in proton transfer reactions

Aran LamaireMassimo BocusRuben GoeminneSander VandenhauteMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

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

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

A reactive force field for alumina systems

Loïc DumortierBenoît CretonTheodorus De BruinToon Verstraelen

A frequency-dependent polarizable force field : ACKS2ω

YingXing ChengToon Verstraelen

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

Machine learning potentials for metal-organic frameworks with thermodynamic transferability

Sander VandenhauteVeronique Van SpeybroeckToon VerstraelenMaarten Cools-Ceuppens

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

Maarten Cools-CeuppensJoni DambreToon Verstraelen

Physically sound long-range interactions in machine-learning potentials

Maarten Cools-CeuppensJoni DambreToon Verstraelen

A new framework for frequency-dependent polarizable force fields

YingXing ChengToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

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

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

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

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

YingXing ChengRuben GoeminneToon Verstraelen

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

Maarten Cools-CeuppensJoni DambreToon 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

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

Michael Freitas GustavoToon Verstraelen

Simple models for weak interactions

Toon Verstraelen

Modeling weak interactions with spherical atomic electron densities

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

Systematic improvement of approximations with smooth Coulomb potentials

Cristina E. Gonzalez-EspinozaToon VerstraelenPaul W. AyersAndreas Savin

ReaxFF parameter optimization : recent advances and insights

Anna ShchygolAlexei YakovlevTomáš TrnkaToon Verstraelen

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

Michiel LarmuseauMaarten Cools-CeuppensMichael SluydtsToon VerstraelenStefaan Cottenier

Intermolecular interactions with coarse-grained electron densities

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

Information theory of atoms in molecules

Toon Verstraelen

Fluctuating atomic charges in polarizable force fields

Toon Verstraelen

Variational Hirshfeld Partitioning & Weak Interactions

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

Lecture / Speech

Fluctuating atomic charges in polarizable force fields

Toon Verstraelen

Lecture / Speech

Evaluating a linear machine learning force field for aluminium

Maarten Cools-CeuppensToon Verstraelen

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

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

Activities ( 0 )

Results

Impact narratives ( 0 )

Patents ( 0 )