Theoretische Chemie 1995
- 1 February 1996
- journal article
- research article
- Published by Wiley in Nachrichten aus Chemie, Technik und Laboratorium
- Vol. 44 (2) , 185-193
- https://doi.org/10.1002/nadc.19960440211
Abstract
Kleine und mittlere Moleküle können dank neuer Ansätze wie der Dichtefunktional/Hartree‐Fock‐Hybridmethoden immer genauer berechnet werden. Tiefe Einblicke in Details des Reaktionsgeschehens bringt die Molekül‐ und Reaktionsdynamik durch das Wechselspiel von Experiment und Theorie. Aber auch Systeme von einigen zehntausend Atomen sind dank Kraftfeldmethoden kein Tabu mehr für Theoretiker.Keywords
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