Climbing end image algorithm to locate transition states
| Autor: | Shiro Koseki, Nozomi Sawada, Mamoru Haruta, Toshio Asada |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Climbing end image algorithm
Computer science Reliability (computer networking) General Physics and Astronomy 02 engineering and technology State (functional analysis) 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Witting reaction Transition state 0104 chemical sciences Image (mathematics) Climbing Potential energy surface Climb Transition state optimization Reaction path Physical and Theoretical Chemistry 0210 nano-technology Algorithm Nudged elastic band |
| Zdroj: | Chemical Physics Letters. 775:138658 |
| ISSN: | 0009-2614 |
| Popis: | application/pdf Chemical Physics Letters. 2021, 775, P.138658 |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect