Automated Exploration of Reaction Networks and Mechanisms Based on Metadynamics Nanoreactor Simulations-Reference-Cited by-同舟云学术

Automated Exploration of Reaction Networks and Mechanisms Based on Metadynamics Nanoreactor Simulations

Published:2023-11-30 Issue:23 Volume:19 Page:8718-8731
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zhang Yutai¹^ORCID,Xu Chao¹^ORCID,Lan Zhenggang¹^ORCID

Affiliation:

1. Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety and MOE Key Laboratory of Environmental Theoretical Chemistry, SCNU Environmental Research Institute, School of Environment, South China Normal University, Guangzhou 510006, P. R. China

Funder

National Natural Science Foundation of China

Key Laboratory of Optoelectronic Chemical Materials and Devices

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00752

Reference109 articles.

1. Foreword: Applied computational chemistry

2. Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

3. QUANTUM MECHANICAL METHODS FOR ENZYME KINETICS

4. Methods for exploring reaction space in molecular systems

5. Exploration of Reaction Pathways and Chemical Transformation Networks

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