| DOI | Resolve DOI: https://doi.org/10.1146/annurev.physchem.53.090401.105737 |
|---|
| Author | Search for: Tse, John S.1 |
|---|
| Affiliation | - National Research Council Canada. NRC Steacie Institute for Molecular Sciences
|
|---|
| Format | Text, Article |
|---|
| Subject | molecular structures; reaction mechanisms; spectroscopic properties |
|---|
| Abstract | Recent applications of density functional theory base ab initio molecular dynamics in chemical relevant systems are reviewed. The emphasis is on the dynamical aspect in the study of structures, reaction mechanisms, and electronic properties in both the molecular and condensed phases. Examples were chosen from fluxional molecules, solution reactions, and biological systems to illustrate the broad potential applications and unique information that can be obtained from ab initio molecular dynamics calculations. Recent advances in the development of efficient numerical algorithms for the prediction of spectroscopic properties are highlighted. |
|---|
| Publication date | 2003-11-28 |
|---|
| Access condition | - Copyright c 2002 by Annual Reviews. All rights reserved
|
|---|
| In | |
|---|
| Language | English |
|---|
| NPARC number | 12328110 |
|---|
| Export citation | Export as RIS |
|---|
| Report a correction | Report a correction (opens in a new tab) |
|---|
| Record identifier | 15997c42-1fda-4195-940e-d6b6ac41c639 |
|---|
| Record created | 2009-09-10 |
|---|
| Record modified | 2020-04-02 |
|---|
