BRANCATO, GIUSEPPE
BRANCATO, GIUSEPPE
A mean field approach for molecular simulations of fluid systems
2005 Brancato, Giuseppe; A., DI NOLA; Barone, Vincenzo; A., Amadei
SPECTROSCOPIC PROPERTIES IN LIQUID PHASE: COMBINING MOLECULAR DYNAMICS AND HIGH LEVEL AB INITIO CALCULATIONS
2004 Pavone, Michele; Barone, Vincenzo; Brancato, Giuseppe
Un approccio computazionale integrato per la modellizzazione di sistemi molecolari complessi in soluzione
2008 Brancato, Giuseppe; Rega, Nadia; Crescenzi, Orlando; Barone, Vincenzo
Theoretical study of the electronic structure and absorption spectra of molecular liquids
2008 Brancato, Giuseppe; Rega, Nadia
Spectroscopic properties of molecules in solution: an effective computational approach based on non-periodic boundary conditions
2009 V., Barone; Brancato, Giuseppe; P., Cimino; Crescenzi, Orlando; Pavone, Michele; Rega, Nadia
A Mean Field Approach for Molecular Simulations of Liquids and Solutions
2005 Brancato, Giuseppe; A., Di Nola; Barone, Vincenzo; A., Amadei
Theoretical modeling of spectroscopic properties of molecules in solution: an effective integrated approach based on localized basis sets and non-periodic boundary conditions
2007 Rega, Nadia; Barone, Vincenzo; Brancato, Giuseppe; P., Cimino; Crescenzi, Orlando; Pavone, Michele
Spectroscopic properties in liquid phase: combining high-level ab initio calculations and classical molecular dynamics
2006 Pavone, Michele; Brancato, Giuseppe; Morelli, Giovanni; Barone, Vincenzo
Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells
2006 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo
Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions
2006 Rega, Nadia; Brancato, Giuseppe; Barone, Vincenzo
A QM/MM/MF molecular dynamics study of acrolein in aqueous solution: analysis of H-bonding and bulk effects on spectroscopic properties
2006 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo
Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions
2008 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo
A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution
2008 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo
Accurate density functional calculations of near-edge X-ray and optical absorption spectra of liquid water using nonperiodic boundary conditions: The role of self-interaction and long-range effects
2008 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo
Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study
2011 Rega, Nadia; Brancato, Giuseppe; Petrone, Alessio; Caruso, Pasquale; Barone, Vincenzo
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach
2008 Brancato, Giuseppe; Rega, Nadia; Causa', Mauro; Barone, Vincenzo
Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach
2007 Brancato, Giuseppe; Barone, Vincenzo; Rega, Nadia
Unraveling the role of stereo-electronic, dynamical, and environmental effects in tuning the structure and magnetic properties of glycine radical in aqueous solution at different pH values
2007 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo