A review of the recent theoretical and computational activity at the Chemistry Department of the University of Firenze in the field of molecular simulations of condensed phases is reported. The topics considered include quantitative methods for accurate free energy calculations, molecular dynamics of liquids and ionic solutions, chemical reactions in solutions, phase transformations and polymerization reactions at high pressures.
Problems in molecular dynamics of condensed phases / Schettino, Vincenzo; Chelli, Riccardo; Marsili, Simone; Barducci, Alessandro; Faralli, Cristian; Pagliai, Marco; Procacci, Piero; Cardini, Gianni. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - STAMPA. - 117:(2007), pp. 1105-1120. [10.1007/s00214-006-0223-0]
Problems in molecular dynamics of condensed phases
SCHETTINO, VINCENZO;CHELLI, RICCARDO;MARSILI, SIMONE;BARDUCCI, ALESSANDRO;FARALLI, CRISTIAN;PAGLIAI, MARCO;PROCACCI, PIERO;CARDINI, GIANNI
2007
Abstract
A review of the recent theoretical and computational activity at the Chemistry Department of the University of Firenze in the field of molecular simulations of condensed phases is reported. The topics considered include quantitative methods for accurate free energy calculations, molecular dynamics of liquids and ionic solutions, chemical reactions in solutions, phase transformations and polymerization reactions at high pressures.
| File | Dimensione | Formato | |
|---|---|---|---|
|
Theor.Chem.Acc.-y07_v117_p1105.pdf
Accesso chiuso
Descrizione: Articolo principale
Tipologia:
Pdf editoriale (Version of record)
Licenza:
Tutti i diritti riservati
Dimensione
703.62 kB
Formato
Adobe PDF
|
703.62 kB | Adobe PDF | Richiedi una copia |
I documenti in FLORE sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
