REGA, NADIA
REGA, NADIA
DIPARTIMENTO DI SCIENZE CHIMICHE
Un approccio computazionale integrato per la modellizzazione di sistemi molecolari complessi in soluzione
2008 Brancato, Giuseppe; Rega, Nadia; Crescenzi, Orlando; Barone, Vincenzo
Ab initio molecular dynamics and EXAFS data analysis: Zn2+ and Co2+ in aqueous solution as case study
2010 A., Petrone; Rega, Nadia
Theoretical study of the electronic structure and absorption spectra of molecular liquids
2008 Brancato, Giuseppe; Rega, Nadia
From implicit solvent approaches to non periodic boundary conditions in the study of aquo ions
2010 Rega, Nadia
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
Ab-initio molecular dynamics of solute-solvent systems based on non periodic boundary conditions: applications to spectroscopic properties
2007 Rega, Nadia
Vibrational analysis beyond the harmonic regime from ab initio dynamics
2005 Rega, Nadia; Barone, Vincenzo
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
The contribution of ab-initio molecular dynamics to computational ESR
2007 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
Integrazione di metodi ibridi QM/MM con rappresentazioni discrete e continue del solvente per lo studio di sistemi molecolari di grandi dimensioni. Aspetti statici e dinamici.
2003 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
Stokes shift dynamics of a solvatochromic dye: simulation and analysis
2010 Rega, Nadia; G., Brancato; V., Barone
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
Steady-state and time-resolved spectroscopy by excited state ab-initio dynamics
2011 Rega, Nadia
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
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
Ab initio molecular dynamics and EXAFS data analysis: Aqueous Zn2+ as case study
2008 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