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Mostrati risultati da 21 a 40 di 76
Titolo Data di pubblicazione Autori Tipo File
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 discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution 2008 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
Toward an integrated computational approach for the description of localized physico-chemical properties involving biomolecules 2008 BARONE, VincenzoBRANCATO, Giuseppe + 2.1 Contributo in volume (Capitolo o Saggio)
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
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach 2008 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
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
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
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)
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
Microsolvation of uracil anion radical in aqueous solution: a QM/MM study 2010 BRANCATO, GiuseppeBARONE, Vincenzo + 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
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
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
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
Extension of the AMBER force field to cyclic alpha,alpha dialkylated peptides 2012 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
An improved AMBER force field for α,α-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems 2013 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution 2013 BRANCATO, GiuseppeBARONE, Vincenzo + 1.1 Articolo in rivista
Mostrati risultati da 21 a 40 di 76
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