Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry-Reference-Cited by-同舟云学术

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Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry

Published:2023-12-07 Issue:50 Volume:127 Page:10681-10692
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Kopp Wassja A.¹^ORCID,Huang Can¹,Zhao Yuqing¹,Yu Peiyang¹,Schmalz Felix¹^ORCID,Krep Lukas¹,Leonhard Kai¹^ORCID

Affiliation:

1. Institute of Technical Thermodynamics, RWTH Aachen University, 52062 Aachen, Germany

Funder

RWTH Aachen University

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c05253

Reference64 articles.

1. Advanced Biofuels and Beyond: Chemistry Solutions for Propulsion and Production

2. Methods for exploring reaction space in molecular systems

3. Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

4. Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

5. Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces

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1. Reaction path identification and validation from molecular dynamics simulations of hydrocarbon pyrolysis;International Journal of Chemical Kinetics;2024-04-08

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