Sfoglia per Autore
On the distribution of local molecular symmetry in crystals
2000 Brancato, Giuseppe; Zerbetto, F.
Statistical mechanics and thermodynamics of simulated ionic solutions
2002 D'Alessandro, M; D'Abramo, M; Brancato, Giuseppe; Di Nola, A; Amadei, A.
Theoretical equations of state for temperature and electromagnetic field dependence of fluid systems, based on the quasi-Gaussian entropy theory
2002 Amadei, A; Apol, Mef; Brancato, Giuseppe; Di Nola, A.
From reactants to products via simple hydrogen-bonding networks: Information transmission in chemical reactions
2002 Brancato, Giuseppe; Coutrot, F; Leigh, Da; Murphy, A; Wong, Jky; Zerbetto, F.
Switching "on" and "off" the expression of chirality in peptide rotaxanes
2002 Asakawa, M; Brancato, Giuseppe; Fanti, M; Leigh, Da; Shimizu, T; Slawin, Amz; Wong, Jky; Zerbetto, F; Zhang, Sw
Structural rearrangements of the two domains of Azotobacter vinelandii rhodanese upon sulfane sulfur release: essential molecular dynamics, N-15 NMR relaxation and deuterium exchange on the uniformly labeled protein
2003 Cicero, Do; Melino, S; Orsale, M; Brancato, Giuseppe; Amadei, A; Forlani, F; Pagani, S; Paci, M.
SPECTROSCOPIC PROPERTIES IN LIQUID PHASE: COMBINING MOLECULAR DYNAMICS AND HIGH LEVEL AB INITIO CALCULATIONS
2004 M., Pavone; Barone, Vincenzo; Brancato, Giuseppe
A Mean Field Approach for Molecular Simulations of Liquids and Solutions
2005 Brancato, Giuseppe; A., Di Nola; Barone, Vincenzo; A., Amadei
A polarizable multistate empirical valence bond model for proton transport in aqueous solution
2005 Brancato, Giuseppe; Tuckerman, Me
A mean field approach for molecular simulations of fluid systems
2005 Brancato, Giuseppe; Di Nola, A; Barone, Vincenzo; Amadei, A.
Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions
2006 N., Rega; Brancato, Giuseppe; Barone, Vincenzo
Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells
2006 Brancato, Giuseppe; N., Rega; Barone, Vincenzo
Spectroscopic properties in the liquid phase: Combining high-level ab initio calculations and classical molecular dynamics
2006 Pavone, M; Brancato, Giuseppe; Morelli, G; Barone, Vincenzo
A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: Analysis of H bonding and bulk effects on spectroscopic properties
2006 Brancato, Giuseppe; Rega, N; Barone, Vincenzo
Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach
2007 Brancato, Giuseppe; Barone, Vincenzo; Rega, N.
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, N; Barone, Vincenzo
Theoretical modeling of spectroscopic properties of molecules in solution: an effective integrated approach based on localized basis sets and non-periodic boundary conditions
2007 N., Rega; Barone, Vincenzo; Brancato, Giuseppe; P., Cimino; O., Crescenzi; M., Pavone
A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution
2008 Brancato, Giuseppe; N., Rega; 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; N., Rega; Barone, Vincenzo
Toward an integrated computational approach for the description of localized physico-chemical properties involving biomolecules
2008 Barone, Vincenzo; Brancato, Giuseppe; R., Improta
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