263 citations · 349 across the 12 of their papers we have counts for
12 papers
Reliable Viscosity Calculation from High-Pressure Equilibrium Molecular Dynamics: Case Study of 2,2,4-Trimethylhexane
Gözdenur Toraman, Dieter Fauconnier, Toon Verstraelen
Viscosity is a fundamental property of liquid lubricants, yet it is challenging to determine accurately, especially at high pressures. Although equilibrium molecular dynamics (EMD)…
STable AutoCorrelation Integral Estimator (STACIE): Robust and accurate transport properties from molecular dynamics simulations
Gözdenur Toraman, Dieter Fauconnier, Toon Verstraelen
STACIE (STable AutoCorrelation Integral Estimator) is a novel algorithm and Python package that delivers robust, uncertainty-aware estimates of autocorrelation integrals from time-…
Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: an Application to Water Adsorption on Alumina
Loïc Dumortier, Céline Chizallet, Benoit Creton +2
ReaxFF is a computationally efficient model for reactive molecular dynamics simulations, which has been applied to a wide variety of chemical systems. When ReaxFF parameters are no…
A Simple Molecular Model for Hydrated Silicate Ionic Liquids, a Realistic Zeolite Precursor
Jelle Vekeman, Dries Vandenabeele, Nikolaus Doppelhammer +4
Despite the widespread use of zeolites in chemical industry, their formation process is not fully understood due to the complex and heterogeneous structure of traditional synthesis…
Sensitivity analysis for ReaxFF reparameterization using the Hilbert-Schmidt independence criterion
Michael Freitas Gustavo, Matti Hellström, Toon Verstraelen
We apply a global sensitivity method, the Hilbert-Schmidt independence criterion (HSIC), to the reparameterization of a Zn/S/H ReaxFF force field to identify the most appropriate p…
A new framework for frequency-dependent polarizable force fields
YingXing Cheng, Toon Verstraelen
A frequency-dependent extension of the polarizable force field ``Atom-Condensed Kohn-Sham density functional theory approximated to the second-order'' (ACKS2) [J. Chem. Phys. 141,…
Modeling electronic response properties with an explicit-electron machine learning potential
Maarten Cools-Ceuppens, Joni Dambre, Toon Verstraelen
Explicit-electron force fields introduce electrons or electron pairs as semi-classical particles in force fields or empirical potentials, which are suitable for molecular dynamics…
Improving the Silicon Interactions of GFN-xTB
Leonid Komissarov, Toon Verstraelen
A general-purpose Density Functional Tight Binding method, the GFN-xTB model is gaining increased popularity in accurate simulations that are out of scope for conventional ab initi…
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations
Leonid Komissarov, Robert Rüger, Matti Hellström +1
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and repro…
Fanpy: A Python Library for Prototyping Multideterminant Methods in Ab Initio Quantum Chemistry
Taewon David Kim, Michael Richer, Gabriela Sánchez-Díaz +4
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory. The main use…
Accurate transferable polarization model derived from the monomer electron density
Ruben Goeminne, Toon Verstraelen
Force field have for decades proven to be an indispensable tool for molecular simulations which are out of reach for ab-initio methods. Recent efforts to improve the accuracy of th…
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
Toon Verstraelen, Steven Vandenbrande, Farnaz Heidar-Zadeh +4
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) met…