Sfoglia per Autore
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
Steady-state and time-resolved spectroscopy by excited state ab-initio dynamics
2011 Rega, Nadia
Theoretical study on the wt-GFP absorption
2011 S., Tenuta; P., Caruso; Rega, Nadia
A theoretical model for the study of the time-resolved fluorescence
2011 Petrone, Alessio; G., Brancato; Rega, Nadia
Vibrational analysis of trans N-methyl-acetamide in aqueous solution from ab-initio molecular dynamics
2011 G., Donatia; G., Brancato; Petrone, Alessio; V., Barone; Rega, Nadia
Methyl Phosphate Dianion Hydrolysis in Solution Characterized by Path Collective Variables Coupled with DFT-Based Enhanced Sampling Simulations
2011 D., Branduardi; M., De Vivo; Rega, Nadia; V., Barone; A., Cavalli
Computational spectroscopy by classical time-dependent approaches
2011 G., Brancato; Rega, Nadia
Uracil anion radical in aqueous solution: thermodynamics versus spectroscopy
2010 G., Brancato; Rega, Nadia; V., Barone
From implicit solvent approaches to non periodic boundary conditions in the study of aquo ions
2010 Rega, Nadia
Ab initio molecular dynamics and EXAFS data analysis: Zn2+ and Co2+ in aqueous solution as case study
2010 A., Petrone; Rega, Nadia
Magnetic properties of nitroxide spin-probes: reliable account of molecular motions and non specific solvent effects by time dependent and time-independent approaches
2010 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Rega, Nadia; V., Barone
Structural and Vibrational analysis of XAFS spectroscopy by ab-initio molecular dynamics: Zn2+ in aqueous solution
2010 G., Brancato; Rega, Nadia; V., Barone
Stokes shift dynamics of a solvatochromic dye: simulation and analysis
2010 Rega, Nadia; G., Brancato; V., Barone
Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and Nonspecific Solvent Effects by Time-Dependent and Time-Independent Approaches
2010 Pavone, Michele; Biczysko, MALGORZATA AGNIESZKA; Rega, Nadia; V., Barone
Microsolvation of uracil anion radical in aqueous solution: a QM/MM study
2010 G., Brancato; Rega, Nadia; V., Barone
Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions
2009 G., Brancato; Rega, Nadia; V., Barone
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
Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution
2008 Barone, Vincenzo; Improta, Roberto; Rega, Nadia
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
Theoretical study of the electronic structure and absorption spectra of molecular liquids
2008 Brancato, Giuseppe; Rega, Nadia
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