Theoretical and Computational Advances of Molecular Reaction Dynamics

Erscheinungsjahr 2025
ISBN: 978-0-443-13799-0
Verlag: Elsevier Science & Technology

Buch, Englisch, Format (B × H): 152 mm x 229 mm

Theoretical and Computational Advances of Molecular Reaction Dynamics provides a strong foundation and comprehensive review of the principles, formulations, and methodology of MRD, with detailed tutorial guides and case studies for practical application, whilst demonstrating recent developments. It is designed to help improve understanding of the full-dimension accurate potential of the energy surface, chemical kinetics, reaction dynamics, collision energy transfer, and molecular spectra using MRD techniques. Details are given for calculating various molecular dynamic properties for various prototypical reactions/chemical species efficiently and accurately. Useful and timely tutorials for the practical implementations with tips and usable codes are included for research in this multidisciplinary field. The book also familiarizes readers with state-of-the-art research frontiers on theoretical and computational MRD, showing the new methods, theories, applications, and advances that have developed for the investigation of chemical kinetics, reaction dynamics, and molecular spectra-at the microscopic atomic or molecular level-in the era of machine learning and big data.

Autoren/Hrsg.

Song, Hongwei

Li, Yongle

Fachgebiete

• Naturwissenschaften Biowissenschaften Biowissenschaften

Inhaltsverzeichnis

1. Introduction

Section 1: Methodology
2. Potential energy surface
3. Quasi-Classical Trajectory
4. Quantum Dynamics
5. Ring Polymer Molecular Dynamics
6. Machine learning in molecular reaction dynamics

Section 2: Case studies for bimolecular nonreactive dynamics
7. Bimolecular nonreactive dynamics

Section 3: Case studies for prototypical reactions
8. Featured Bimolecular reactive dynamics
9. Photodetachment dynamics

Section 4: Case studies for Kinetics (RPMD, QCT, wave package, and others)
10. RPMD kinetics

Section 5: Conclusion, summary, and perspectives
11. Conclusion, summary, and perspectives

Über Autor(innen)

Li, Yongle
Yongle Li received his B.S. degree from Tianjin University, PR China in 2006, and a Ph.D. degree from Nanjing University, PR China in 2011, under supervision of John Z. H. Zhang and Daiqian Xie. After working in East China Normal University, PR China for a short period, he worked as a Research Associate at the University of New Mexico, USA in 2012-2013 in Hua Guo's group and New York University, USA in 2013-2015 in Yingkai Zhang's group. In 2019-2021, he was a visiting associate at CalTech, USA in Tom Miller III's group. Now he is an Associate Professor in Shanghai University, PR China as a Young Eastern Scholar. His group focuses on quantum/classical dynamics simulations, including reaction rates using RPMD and phase transition of molecular ferroelectrics.

Song, Hongwei
Hongwei Song received his PhD at Nanyang Technological University, PR China in 2012 under the supervision of Prof. Soo-Ying Lee. He then worked as a Postdoctoral Research Fellow with Professor Hua Guo at University of New Mexico, USA. In 2015, he joined the faculty of Innovation Academy for Precision Measurement Science and Technology of the Chinese Academy of Sciences (Wuhan Institute of Physics and Mathematics before 2019), PR China. His research interests involve ab initio potential energy surface, classical and quantum molecular reaction dynamics, and machine learning.