Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 1569-1571 |
| Seitenumfang | 3 |
| Fachzeitschrift | Angewandte Chemie - International Edition |
| Jahrgang | 42 |
| Ausgabenummer | 14 |
| Frühes Online-Datum | 10 Apr. 2003 |
| Publikationsstatus | Veröffentlicht - 11 Apr. 2003 |
| Extern publiziert | Ja |
Abstract
Molecular dynamics "on-the-fly" gives new insights in chemical reactivity on very short time scales. The pictures resulting from the simulations offer a precise and comprehensive view of chemical reactions in three-dimensional space. Processes such as the reaction between formaldehyde and two hydroxyl radicals shown here, as well as very complex reaction pathways, can be determined in this way.
ASJC Scopus Sachgebiete
- Chemische Verfahrenstechnik (insg.)
- Katalyse
- Chemie (insg.)
- Allgemeine Chemie
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in: Angewandte Chemie - International Edition, Jahrgang 42, Nr. 14, 11.04.2003, S. 1569-1571.
Publikation: Beitrag in Fachzeitschrift › Survey Paper › Forschung › Peer-Review
}
TY - JOUR
T1 - Chemical reactions "on the fly"
AU - Frank, Irmgard
PY - 2003/4/11
Y1 - 2003/4/11
N2 - Molecular dynamics "on-the-fly" gives new insights in chemical reactivity on very short time scales. The pictures resulting from the simulations offer a precise and comprehensive view of chemical reactions in three-dimensional space. Processes such as the reaction between formaldehyde and two hydroxyl radicals shown here, as well as very complex reaction pathways, can be determined in this way.
AB - Molecular dynamics "on-the-fly" gives new insights in chemical reactivity on very short time scales. The pictures resulting from the simulations offer a precise and comprehensive view of chemical reactions in three-dimensional space. Processes such as the reaction between formaldehyde and two hydroxyl radicals shown here, as well as very complex reaction pathways, can be determined in this way.
KW - Density functional calculations
KW - Femtochemistry
KW - Molecular dynamics
KW - Quantum chemistry
KW - Reaction mechanisms
UR - http://www.scopus.com/inward/record.url?scp=0037432923&partnerID=8YFLogxK
U2 - 10.1002/anie.200201605
DO - 10.1002/anie.200201605
M3 - Survey paper
AN - SCOPUS:0037432923
VL - 42
SP - 1569
EP - 1571
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
SN - 1433-7851
IS - 14
ER -