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Mostrati risultati da 1 a 20 di 118
Titolo Data di pubblicazione Autore(i) File
The Vibrational Spectrum of fullerene C60 2001 V. SCHETTINO; M. PAGLIAI; L. CIABINI; G. CARDINI
Car-Parrinello molecular dynamics of the SN2 reaction Cl- + Cl2CH2 2001 M. PAGLIAI; SIMONE RAUGEI; GIANNI CARDINI; V. SCHETTINO
AB-INITIO MOLECULAR DYNAMICS STUDY OF THE SN2 REACTION Cl- + ClCH2CN 2001 M. PAGLIAI; S. RAUGEI; G. CARDINI; V. SCHETTINO
Thermal effects on the Cl<SUP>-</SUP> + ClCH<SUB>2</SUB>CN reaction by Car-Parrinello Molecular Dynamics 2002 G. CARDINI; V. SCHETTINO; M. PAGLIAI; S. RAUGEI
THE INFRARED AND RAMAN SPECTRA OF FULLERENE C70. DFT CALCULATIONS AND CORRELATION WITH C60 2002 V. SCHETTINO; M. PAGLIAI; G. CARDINI
Hydrogen bond dynamics in liquid methanol 2003 M. PAGLIAI; G. CARDINI; R. RIGHINI; V. SCHETTINO
Car-Parrinello Molecular Dynamics on the SN2 reaction Cl- + CH3Br in water 2003 M. PAGLIAI; S. RAUGEI; G. CARDINI; V. SCHETTINO
Car-Parrinello Molecular Dynamics on the S<sub>N</sub>2 reaction Cl<sup>-</sup> + CH<sub>3</sub>Br in water 2003 MARCO PAGLIAI; SIMONE RAUGEI; G. CARDINI; VINCENZO SCHETTINO
Intramolecular solvation effects in the S<SUB>N</SUB>2 reaction Cl<SUP>-</SUP>+Cl(CH<SUB>2</SUB>) <SUB>n</SUB>CN</EM> 2003 M. PAGLIAI; S. RAUGEI; G. CARDINI; V. SCHETTINO
Solvation dynamics of Li+ and Cl- ions in liquid methanol 2005 M. PAGLIAI; G. CARDINI; VINCENZO SCHETTINO
Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer 2005 Chelli, Riccardo; Pagliai, Marco; Procacci, Piero; Cardini, Gianni; Schettino, Vincenzo
Structure and dynamics of Br- ion in liquid methanol 2006 CRISTIAN FARALLI; M. PAGLIAI; GIANNI CARDINI; V. SCHETTINO
Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study 2006 M. PAGLIAI; MARCELLA IANNUZZI; GIANNI CARDINI; MICHELE PARRINELLO; V. SCHETTINO
Solid-State Phase Transition Induced by Pressure in LiOH.H2O 2006 ELISA DI PIETRO; M. PAGLIAI; G. CARDINI; VINCENZO SCHETTINO
A combined Raman, DFT and MD study of the solvation dynamics and the adsorption process of pyridine in silver hydrosols 2006 M. PAGLIAI; LUCA BELLUCCI; M. MUNIZ-MIRANDA; G. CARDINI; V. SCHETTINO
A density functional study of the SERS spectra of pyridine adsorbed on silver clusters 2007 G. CARDINI; M. MUNIZ-MIRANDA; M. PAGLIAI; V. SCHETTINO
Problems in molecular dynamics of condensed phases 2007 Schettino, Vincenzo; Chelli, Riccardo; Marsili, Simone; Barducci, Alessandro; Faralli, Cristian; Pagliai, Marco; Procacci, Piero; Cardini, Gianni
The solvation dynamics of Na+ and K+ ions in liquid methanol 2007 CRISTIAN FARALLI; M. PAGLIAI; G. CARDINI; V. SCHETTINO
DFT investigation on the SERS band at ~1025 cm-1 of pyridine adsorbed on silver 2007 M. MUNIZ-MIRANDA; G. CARDINI; M. PAGLIAI; V. SCHETTINO
Molecular dynamics of chemical reactions and phase transitions at high pressure 2007 V. SCHETTINO; M. PAGLIAI; G. CARDINI
Mostrati risultati da 1 a 20 di 118
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