A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development.

Komissarov, Leonid; Krep, Lukas; Schmalz, Felix; Kopp, Wassja A; Leonhard, Kai; Verstraelen, Toon

Komissarov, Leonid; Krep, Lukas; Schmalz, Felix; Kopp, Wassja A; Leonhard, Kai; Verstraelen, Toon.

Afiliación

Komissarov L; Center for Molecular Modeling (CMM), Ghent University, Technologiepark - Zwijnaarde 46, B-9052, Ghent, Belgium.
Krep L; Institute of Technical Thermodynamics, RWTH Aachen University, North Rhine - Westphalia, 52062, Aachen, Germany.
Schmalz F; Institute of Technical Thermodynamics, RWTH Aachen University, North Rhine - Westphalia, 52062, Aachen, Germany.
Kopp WA; Institute of Technical Thermodynamics, RWTH Aachen University, North Rhine - Westphalia, 52062, Aachen, Germany.
Leonhard K; Institute of Technical Thermodynamics, RWTH Aachen University, North Rhine - Westphalia, 52062, Aachen, Germany.
Verstraelen T; Center for Molecular Modeling (CMM), Ghent University, Technologiepark - Zwijnaarde 46, B-9052, Ghent, Belgium.

Chemphyschem ; 24(8): e202200786, 2023 Apr 17.

Article en En | MEDLINE | ID: mdl-36585384

Palabras clave

chemTraYzer; chlorinated organic compounds; parAMS; parametrization; reactive force fields

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chemphyschem Asunto de la revista: BIOFISICA / QUIMICA Año: 2023 Tipo del documento: Article País de afiliación: Bélgica

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