Research Explorer

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Researcher

Maarten Cools-Ceuppens

Awards & Distinctions

6 Results

2023

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

Sander VandenhauteMaarten Cools-CeuppensSimon DeKeyserToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in NPJ COMPUTATIONAL MATERIALS

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

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

Quantum free energy profiles for molecular proton transfers

Aran LamaireMaarten Cools-CeuppensMassimo BocusToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2022

Incorporating long-range interactions and polarization in machine learning potentials with explicit electrons

Maarten Cools-CeuppensToon VerstraelenJoni Dambre

Modeling electronic response properties with an explicit-electron machine learning potential

Maarten Cools-CeuppensJoni DambreToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2021

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

Toon VerstraelenWilliam AdamsLeila PujalAlireza TehraniBraden D. KellyLuis MacayaFanwang MengMichael RicherRaymundo Hernandez-EsparzaXiaotian Derrick Yang et al.

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY