First-principles dynamics and mechanisms of fundamental chemical reactions
We describe the three main steps of a first-principles theoretical approach to study the dynamics and mechanisms of polyatomic chemical reactions: (1) benchmark ab initio stationary-point characterization, (2) potential energy surface development, and (3) reaction dynamics computations. We introduce...
Elmentve itt :
| Szerző: | |
|---|---|
| Dokumentumtípus: | Cikk |
| Megjelent: |
2025
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| Sorozat: | ADVANCES IN QUANTUM CHEMISTRY
94 |
| Tárgyszavak: | |
| doi: | 10.1016/bs.aiq.2025.01.001 |
| mtmt: | 36092984 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/38430 |