Sfoglia per Autore
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach
2008 Brancato, Giuseppe; N., Rega; M., Causà; Barone, Vincenzo
A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution
2008 Brancato, Giuseppe; N., Rega; 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; 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
A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations
2008 Brancato, Giuseppe; N., Rega; Barone, Vincenzo
Spectroscopic properties of molecules in solution: an effective computational approach based on non-periodic boundary conditions
2009 Barone, Vincenzo; Brancato, Giuseppe; P., Cimino; O., Crescenzi; M., Pavone; N., Rega
Benzothiopyranoindole-Based Antiproliferative Agents: Synthesis, Cytotoxicity, Nucleic Acids Interaction, and Topoisomerases Inhibition Properties
2009 L., DALLA VIA; S., MARCIANI MAGNO; O., Gia; A. M., Marini; F., DA SETTIMO; S., Salerno; C., LA MOTTA; F., Simorini; S., Taliani; A., Lavecchia; C., DI GIOVANNI; Brancato, Giuseppe; Barone, Vincenzo; E., Novellino
Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions
2009 Brancato, Giuseppe; N., Rega; Barone, Vincenzo
Chapter 2. Extending the Range of Computational Spectroscopy by QM/MM Approaches. Time-dependent and Time-independent routes
2010 Barone, Vincenzo; M., Biczysko; Brancato, Giuseppe
Microsolvation of uracil anion radical in aqueous solution: a QM/MM study
2010 Brancato, Giuseppe; Rega, N; Barone, Vincenzo
Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes
2010 Barone, Vincenzo; Biczysko, M; Brancato, Giuseppe
Uracil anion radical in aqueous solution: Thermodynamics versus Spectroscopy
2010 Brancato, Giuseppe; Rega, N; Barone, Vincenzo
Vibrational analysis of XAFS thermal factors by ab-initio molecular dynamics. The Zn2+ aqueous solution as case study
2011 Rega, N.; Brancato, Giuseppe; A., Petrone; P., Caruso; Barone, Vincenzo
Computational Spectroscopy by Classical Time-Dependent Approaches
2011 Brancato, G.; Rega, N.
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, N; Brancato, Giuseppe; Petrone, A; Caruso, P; Barone, Vincenzo
Free Energy Landscapes of Ion Coordination in Aqueous Solution
2011 Brancato, Giuseppe; Barone, Vincenzo
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case
2012 Biczysko, M.; Bloino, J.; Brancato, Giuseppe; Cacelli, I.; Cappelli, Chiara; Ferretti, A.; Lami, A.; Monti, S.; Pedone, A.; Prampolini, G.; Puzzarini, C.; Santoro, F.; Trani, F.; Villani, G.
Neutral molecular shuttle in acetonitrile dilute solution: new insights from molecular dynamics and density functional theory
2012 Zazza, C; Mancini, Giordano; Brancato, Giuseppe; N., Sanna; Barone, Vincenzo
Extension of the AMBER force field to cyclic alpha,alpha dialkylated peptides
2012 Grubisic, S; Brancato, Giuseppe; Pedone, A; Barone, Vincenzo
In Silico Study of Molecular-Engineered Nanodevices: A Lockable Light-Driven Motor in Dichloromethane Solution
2013 Zazza, Costantino; Mancini, Giordano; Brancato, Giuseppe; Barone, Vincenzo
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