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Toon Verstraelen

4 results in Authors: Toon Verstraelen

Theoretical and Computational Chemistry

ReaxFF Parameter Optimization with Monte Carlo and Evolutionary Algorithms: Guidelines and Insights

Ganna Shchygol, Alexei Yakovlev, Tomáš Trnka, Adri C.T. van Duin, Toon Verstraelen

Version 2 posted 31 July 2019

1,541

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Physical Chemistry

Charting the Complete Thermodynamic Landscape of Gas Adsorption for a Responsive Metal-Organic Framework

Ruben Goeminne, Simon Krause, Stefan Kaskel, Toon Verstraelen, Jack D. Evans

Version 1 posted 18 January 2021

340

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Theoretical and Computational Chemistry

Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach

Sander Vandenhaute, Maarten Cools-Ceuppens, Simon DeKeyser, Toon Verstraelen, Veronique Van Speybroeck

Version 1 posted 04 November 2022

822

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1

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Theoretical and Computational Chemistry

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve CB7 host-guest affinity predictions

Duvan Gonzalez, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

Version 2 posted 27 May 2022

308

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