8 citations · 13 across the 7 of their papers we have counts for
7 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…
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…