Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

Published:2015-05-12 Issue:6 Volume:11 Page:2517-2524
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Döntgen Malte¹,Przybylski-Freund Marie-Dominique¹,Kröger Leif C.¹,Kopp Wassja A.¹,Ismail Ahmed E.¹,Leonhard Kai¹

Affiliation:

1. Chair of Technical Thermodynamics, ‡Aachener Verfahrenstechnik, Faculty of Mechanical Engineering, §AICES Graduate School, RWTH Aachen University, 52062 Aachen, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00201

Reference58 articles.

1. Mechanism of Brønsted acid-catalyzed conversion of carbohydrates

2. 'Green' reversible addition-fragmentation chain-transfer (RAFT) polymerization

3. Comprehensive reaction mechanism for n-butanol pyrolysis and combustion

4. Detailed modeling of soot formation in a partially stirred plug flow reactor

5. CFD simulations using the TDAC method to model iso-octane combustion for a large range of ozone seeding and temperature conditions in a single cylinder HCCI engine

Cited by 188 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Thermal decomposition behaviors of adamantane and 1-methyladamantane in oxygen atmosphere: ReaxFF molecular dynamics simulation;Fuel;2024-11

2. Chemical effect of H2 on NH3 combustion in an O2 environment via molecular dynamics simulations;Energy;2024-11

3. Pyrolysis and oxidation mechanisms of ethylene and ethanol blended fuel based on ReaxFF molecular dynamics simulation;Fuel;2024-10

4. Optimization of molecular dynamics in hydrogen production through phenol gasification in supercritical water;Journal of the Energy Institute;2024-10

5. Pyrolysis characteristics of oil in oily sludge from experiments and simulation by model compounds;Journal of Analytical and Applied Pyrolysis;2024-10