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Mostrati risultati da 21 a 40 di 78
Titolo Data di pubblicazione Autori Tipo File
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach 2008 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution 2008 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
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, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions 2008 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations 2008 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
Spectroscopic properties of molecules in solution: an effective computational approach based on non-periodic boundary conditions 2009 BARONE, VincenzoBRANCATO, Giuseppe + 4.1 Contributo in Atti di convegno
Benzothiopyranoindole-Based Antiproliferative Agents: Synthesis, Cytotoxicity, Nucleic Acids Interaction, and Topoisomerases Inhibition Properties 2009 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions 2009 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
Chapter 2. Extending the Range of Computational Spectroscopy by QM/MM Approaches. Time-dependent and Time-independent routes 2010 BARONE, VincenzoBRANCATO, Giuseppe + 2.1 Contributo in volume (Capitolo o Saggio)
Microsolvation of uracil anion radical in aqueous solution: a QM/MM study 2010 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes 2010 BARONE, VincenzoBRANCATO, Giuseppe + 1.1 Articolo in rivista
Uracil anion radical in aqueous solution: Thermodynamics versus Spectroscopy 2010 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
Vibrational analysis of XAFS thermal factors by ab-initio molecular dynamics. The Zn2+ aqueous solution as case study 2011 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
Computational Spectroscopy by Classical Time-Dependent Approaches 2011 Brancato G.Rega N. 2.1 Contributo in volume (Capitolo o Saggio)
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 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
Free Energy Landscapes of Ion Coordination in Aqueous Solution 2011 BRANCATO, GiuseppeBARONE, Vincenzo 1.1 Articolo in rivista
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 2012 J. BloinoBRANCATO, GiuseppeCAPPELLI, Chiara + 1.1 Articolo in rivista
Neutral molecular shuttle in acetonitrile dilute solution: new insights from molecular dynamics and density functional theory 2012 MANCINI, GIORDANOBRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
Extension of the AMBER force field to cyclic alpha,alpha dialkylated peptides 2012 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
In Silico Study of Molecular-Engineered Nanodevices: A Lockable Light-Driven Motor in Dichloromethane Solution 2013 ZAZZA, CostantinoMANCINI, GIORDANOBRANCATO, GiuseppeBARONE, Vincenzo 1.1 Articolo in rivista
Mostrati risultati da 21 a 40 di 78
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