引用次数
引用: 5,356
H-指数: 36
I10-指数 : 62
出版物: 98
A new framework for frequency-dependent polarizable force fields
YingXing Cheng , Toon Verstraelen
The Journal of Chemical Physics 157 ( 12)
6
2022
Systematic comparison of Monte Carlo Annealing and Covariance Matrix Adaptation for the optimization of ReaxFF parameters
Ganna Shchygol , Alexei Yakovlev , Tomáš Trnka , Adri CT van Duin
4
2018
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes
Lukas Krep , Felix Schmalz , Florian Solbach , Leonid Komissarov
ChemPhysChem 24 ( 7) e202200783 -e202200783
3
2023
Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host–Guest Affinity Predictions
Duván González , Luis Macaya , Carlos Castillo-Orellana , Toon Verstraelen
Journal of Chemical Information and Modeling 62 ( 17) 4162 -4174
3
2022
Constrained iterative Hirshfeld charges: A variational approach
Leila Pujal , Maximilian Van Zyl , Esteban Vöhringer-Martinez , Toon Verstraelen
The Journal of Chemical Physics 156 ( 19)
3
2022
GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations
Michael Freitas Gustavo , Toon Verstraelen
Journal of Cheminformatics 14 ( 1) 7 -7
3
2022
The tale of HORTON: Lessons learned in a decade of scientific software development
Matthew Chan , Toon Verstraelen , Alireza Tehrani , Michelle Richer
The Journal of Chemical Physics 160 ( 16)
2
2024
An information‐theoretic approach to basis‐set fitting of electron densities and other non‐negative functions
Alireza Tehrani , James SM Anderson , Debajit Chakraborty , Juan I Rodriguez‐Hernandez
Journal of Computational Chemistry 44 ( 25) 1998 -2015
2
2023
Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert–Schmidt Independence Criterion
Michael Freitas Gustavo , Matti Hellström , Toon Verstraelen
Journal of Chemical Theory and Computation 19 ( 9) 2557 -2573
2
2023
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development
Leonid Komissarov , Lukas Krep , Felix Schmalz , Wassja A Kopp
ChemPhysChem 24 ( 8) e202200786 -e202200786
2
2023
The significance of fluctuating charges for molecular polarizability and dispersion coefficients
YingXing Cheng , Toon Verstraelen
The Journal of Chemical Physics 159 ( 9)
1
2023
Impact of ad hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations
Gözdenur Toraman , Toon Verstraelen , Dieter Fauconnier
Lubricants 11 ( 4) 183 -183
1
2023
EMD data for the paper" Impact of ad-hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations"
Gözdenur Toraman , Toon Verstraelen , Dieter Fauconnier
Zenodo
1
2023
Grid: A Python library for molecular integration, interpolation, differentiation, and more
Alireza Tehrani , Xiaotian Derrick Yang , Marco Martínez-González , Leila Pujal
The Journal of Chemical Physics 160 ( 17)
2024
Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina
Loïc Dumortier , Céline Chizallet , Benoit Creton , Theodorus de Bruin
Journal of Chemical Theory and Computation 20 ( 9) 3779 -3797
2024
Simple Molecular Model for Hydrated Silicate Ionic Liquids, a Realistic Zeolite Precursor
Jelle Vekeman , Dries Vandenabeele , Nikolaus Doppelhammer , Elisabeth Vandeurzen
Chemistry of Materials 36 ( 8) 3886 -3897
2024
Front Cover: A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes (ChemPhysChem 7/2023)
Lukas Krep , Felix Schmalz , Florian Solbach , Leonid Komissarov
ChemPhysChem 24 ( 7) e202300136 -e202300136
2023
The influence of heuristic and ad-hoc choices on the determination of lubricant viscosities from equilibrium molecular dynamics simulations
Gözdenur Toraman , Toon Verstraelen , Dieter Fauconnier
Tribology International Conference
2023
On the impact of nuclear quantum effects on zeolite proton hopping kinetics through machine learning potentials and path integral molecular dynamics simulations
Massimo Bocus , Ruben Goeminne , Aran Lamaire , Maarten Cools-Ceuppens
2022
Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve CB7 host-guest affinity predictions
Duvan Gonzalez , Luis Macaya , Carlos Castillo-Orellana , Toon Verstraelen
2022
Paul W. Ayers Steven Vandenbrande Farnaz Heidar-Zadeh Adri van Duin An Ghysels Esteban Vöhringer-Martinez Patrick Bultinck Matthias Vandichel Matthew Chan Saron Catak Bartłomiej Szyja Danny Vanpoucke Joeri Denayer Paweł Tecmer Paul Andrew Johnson Katharina Boguslawski Patrick T. Gunning Alexander Aerts Monique A. van der Veen