REGA, NADIA
REGA, NADIA
Dipartimento di Scienze chimiche
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
Un approccio computazionale integrato per la modellizzazione di sistemi molecolari complessi in soluzione
2008 Brancato, Giuseppe; Rega, Nadia; Crescenzi, Orlando; Barone, Vincenzo
Theoretical study on the wt-GFP absorption
2011 S., Tenuta; P., Caruso; Rega, Nadia
Steady-state and time-resolved spectroscopy by excited state ab-initio dynamics
2011 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
A theoretical model for the study of the time-resolved fluorescence
2011 Petrone, Alessio; G., Brancato; Rega, Nadia
Vibrational analysis beyond the harmonic regime from ab initio dynamics
2005 Rega, Nadia; 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 Rega, Nadia; Barone, Vincenzo; Brancato, Giuseppe; P., Cimino; Crescenzi, Orlando; Pavone, Michele
The contribution of ab-initio molecular dynamics to computational ESR
2007 Rega, Nadia
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
Structural and Vibrational analysis of XAFS spectroscopy by ab-initio molecular dynamics: Zn2+ in aqueous solution
2010 G., Brancato; Rega, Nadia; V., Barone
Theoretical study of the electronic structure and absorption spectra of molecular liquids
2008 Brancato, Giuseppe; Rega, Nadia
Ab initio molecular dynamics and EXAFS data analysis: Aqueous Zn2+ as case study
2008 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
Stokes shift dynamics of a solvatochromic dye: simulation and analysis
2010 Rega, Nadia; G., Brancato; V., Barone
Dyes for fluorescence encoding: lifetimes and quantum yields by a combined experimental and theoretical study
2011 M., Savarese; I., de Santo; A., Aliberti; Causa, Filippo; Netti, PAOLO ANTONIO; Rega, Nadia
HYBRID DESCRIPTION OF SOLVENT EFFECTS IN AB INITIO CALCULATIONS
2004 Cossi, Maurizio; Rega, Nadia; R., Improta; Crescenzi, Orlando; Barone, Vincenzo
Ab-initio molecular dynamics of solute-solvent systems based on non periodic boundary conditions: applications to spectroscopic properties
2007 Rega, Nadia
Quantum mechanical conformational analysys of beta-alanine zwitterion in aqueous solution
2000 P. A., Nielsen; P. O., Norrby; T., Liljefors; Rega, Nadia; V., Barone