Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature Mapping-Reference-Cited by-同舟云学术

Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Feature Mapping

Published:2017-09-19 Issue:10 Volume:13 Page:4611-4623
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Li Xusong¹²³⁴^ORCID,Xie Yu¹^ORCID,Hu Deping¹³,Lan Zhenggang¹²³

Affiliation:

1. CAS Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, China

2. Sino-Danish Center for Education and Research/Sino-Danish College, University of Chinese Academy of Sciences, Beijing 100049, China

3. University of Chinese Academy of Sciences, Beijing 100049, China

4. Department of Chemistry, Technical University of Denmark, Kemitorvet 207, 2800, Kgs. Lyngby, Denmark

Funder

National Natural Science Foundation of China

Natural Science Foundation of Shandong Province for Distinguished Young Scholars

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00394