Maarten Cools-Ceuppens

Quantum Free Energy Profiles for Molecular Proton Transfers

T. Verstraelen, V. Van Speybroeck, A. Lamaire, 2022, Journal of chemical theory and computation.

Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential.

J. Dambre, T. Verstraelen, Maarten Cools-Ceuppens, 2021, Journal of chemical theory and computation.

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

T. Verstraelen, V. Van Speybroeck, S. Vandenhaute, 2023, npj Computational Materials.

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

T. Verstraelen, V. Van Speybroeck, Ruben Goeminne, 2023, Nature Communications.

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

Toon Verstraelen, Farnaz Heidar-Zadeh, Paul W. Ayers, 2020, J. Comput. Chem..