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Researcher
Maarten Cools-Ceuppens
Profile
Projects
Publications
Activities
Awards & Distinctions
6
Results
2023
Machine learning potentials for metal-organic frameworks using an incremental learning approach
Sander Vandenhaute
Maarten Cools-Ceuppens
Simon DeKeyser
Toon Verstraelen
Veronique Van Speybroeck
A1
Journal Article
in
NPJ COMPUTATIONAL MATERIALS
2023
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
Massimo Bocus
Ruben Goeminne
Aran Lamaire
Maarten Cools-Ceuppens
Toon Verstraelen
Veronique Van Speybroeck
A1
Journal Article
in
NATURE COMMUNICATIONS
2023
Quantum free energy profiles for molecular proton transfers
Aran Lamaire
Maarten Cools-Ceuppens
Massimo Bocus
Toon Verstraelen
Veronique Van Speybroeck
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2023
2022
Incorporating long-range interactions and polarization in machine learning potentials with explicit electrons
Maarten Cools-Ceuppens
Toon Verstraelen
Joni Dambre
Dissertation
2022
Modeling electronic response properties with an explicit-electron machine learning potential
Maarten Cools-Ceuppens
Joni Dambre
Toon Verstraelen
A1
Journal Article
in
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
2022
2021
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files
Toon Verstraelen
William Adams
Leila Pujal
Alireza Tehrani
Braden D. Kelly
Luis Macaya
Fanwang Meng
Michael Richer
Raymundo Hernandez-Esparza
Xiaotian Derrick Yang
et al.
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2021