Research Explorer

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Project

Advancing theoretical models and computational algorithms to link molecular simulations to experimental observables

Outputs & Impact

Publications & research data ( 6 )

MLP-driven Monte Carlo exploration of Al/Si zeolite configurations

Kendrick Di PiroJelle VekemanToon Verstraelen

Explicit electrons in machine learning potentials

Maarten Cools-CeuppensJoni DambreToon Verstraelen

How to account for delocalized bonding in polarizable force fields?

Toon Verstraelen

Improving the physics and parametrization of ReaxFF : lessons from the past and insights for the future

Toon Verstraelen

Improving the physics and parametrization of ReaxFF : lessons from the past and insights for the future

Toon Verstraelen

Managing expectations and imbalanced training data in reactive force field development : an application to water adsorption on alumina

Loïc DumortierCéline ChizalletBenoit CretonTheodorus de BruinToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Activities ( 0 )

Results

Impact narratives ( 0 )

Patents ( 0 )