Počet záznamů: 1
Transferability of anharmonic force fields in simulations of molecular vibrations
- 1.0346353 - ÚOCHB 2011 RIV US eng J - Článek v odborném periodiku
Parchaňský, V. - Bouř, Petr
Transferability of anharmonic force fields in simulations of molecular vibrations.
Journal of Chemical Physics. Roč. 133, č. 4 (2010), 044117/1-044117/10. ISSN 0021-9606. E-ISSN 1089-7690
Grant CEP: GA AV ČR IAA400550702
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: ab initio * anharmonic force fiels * vibrations * transferability
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.920, rok: 2010
Ab initio, anharmonic force fiels, vibrations, transferability Anotace E: Automatic transfer schemes including cubic, two and three atomic quartic force constants were developed and implemented.The results confirm that the transfer can significantly speed up computations of anharmonic vibrational energies.
Trvalý link: http://hdl.handle.net/11104/0187405
Počet záznamů: 1