Leonid Komissarov

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A1 Publications

Published

2023

A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes , L. Krep, F. Schmalz, F. Solbach, L. Komissarov, T. Nevolianis, W. A. Kopp, T. Verstraelen, K. Leonhard , ChemPhysChem , 24, 7 , 2023
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development , L. Komissarov, L. Krep, F. Schmalz, W. A. Kopp, K. Leonhard, T. Verstraelen , ChemPhysChem , 24, 6 , 2023

2022

Zeo-1: A computational data set of zeolite structures , L. Komissarov, T. Verstraelen , Scientific Data , 9, 61 , 2022

2021

Improving the Silicon Interactions of GFN-xTB , L. Komissarov, T. Verstraelen , Journal of Chemical Information and Modeling (JCIM) , 61, 12, 5931–5937 , 2021 , IF: 6.162 , 9/63 [Q1]
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations , L. Komissarov, R. Rüger, M. Hellström, T. Verstraelen , Journal of Chemical Information and Modeling (JCIM) , 61, 8, 3737–3743 , 2021 , IF: 6.162 , 9/63 [Q1]

Other Publications

Dissertations

(D1) , Optimizing Potential Energy Surface Models , L. Komissarov , Supervisor(s): Prof. dr. Toon Verstraelen , 22/04/2022

Keynote / Plenary / Invited talks

Talks

Posters

Funding