REGA, NADIA

REGA, NADIA  

Dipartimento di Scienze chimiche  

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Risultati 1 - 20 di 118 (tempo di esecuzione: 0.029 secondi).
Titolo Data di pubblicazione Autore(i) File
A theoretical model for the study of the time-resolved fluorescence 1-gen-2011 Petrone, Alessio; G., Brancato; Rega, Nadia
Ab initio molecular dynamics and EXAFS data analysis: Aqueous Zn2+ as case study 1-gen-2008 Rega, Nadia
Ab initio molecular dynamics and EXAFS data analysis: Zn2+ and Co2+ in aqueous solution as case study 1-gen-2010 A., Petrone; Rega, Nadia
Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study 1-gen-2020 Raucci, U.; Perrella, F.; Donati, G.; Zoppi, M.; Petrone, A.; Rega, N.
Ab-initio molecular dynamics of solute-solvent systems based on non periodic boundary conditions: applications to spectroscopic properties 1-gen-2007 Rega, Nadia
Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches 1-gen-2015 Petrone, Alessio; Cerezo, Javier; Ferrer, Francisco J. Avila; Donati, Greta; Improta, Roberto; Rega, Nadia; Santoro, Fabrizio
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 1-gen-2008 Brancato, Giuseppe; Rega, Nadia; Barone, Vincenzo
Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil 1-gen-2004 Barone, Vincenzo; Festa, Gaetano; A., Grandi; Rega, Nadia; N., Sanna
Another Brick in the Wall of PCET reactions:a DFT point of view 1-gen-2014 Raucci, Umberto; Savarese, Marika; Rega, Nadia
Un approccio computazionale integrato per la modellizzazione di sistemi molecolari complessi in soluzione 1-gen-2008 Brancato, Giuseppe; Rega, Nadia; Crescenzi, Orlando; Barone, Vincenzo
Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study 1-gen-2017 Savarese, Marika; Raucci, Umberto; Fukuda, Ryoichi; Adamo, Carlo; Ehara, Masahiro; Rega, Nadia; Ciofini, Ilaria
Computation of protein pk's by an integrated DFT/PCM approach 1-gen-2003 V., Barone; R., Improta; Rega, Nadia
Computation of protein pK's values by an integrated density functional theory/polarizable contimuum model approach 1-gen-2004 Barone, Vincenzo; R., Improta; Rega, Nadia
A computational protocol to probe the role of solvation effects on the reduction potential of azurine mutants 1-gen-2006 Barone, Vincenzo; F., DE RIENZO; Langella, Emma; M. C., Menziani; Rega, Nadia; A., Sola
Computational spectroscopy by classical time-dependent approaches 1-gen-2011 G., Brancato; Rega, Nadia
Conformational Analysis of the Tyrosine Dipeptide Analogue in the Gas Phase and in Aqueous Solution by a Density Functional / Continuum Solvent Model 1-gen-2002 E., Langella; Rega, Nadia; R., Improta; O., Crescenzi; V., Barone
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model. 1-gen-2002 Langella, Emma; Rega, Nadia; R., Improta; Crescenzi, Orlando; Barone, Vincenzo
Conformational behavior of macromolecules in quantum mechanical and molecular mechanics frames. Homopolypeptides of alpha-Aminoisobutyric acis as test cases 1-gen-2001 R., Improta; Rega, Nadia; C., Aleman; V., Barone
Describing Excited State Intramolecular Proton Transfer (ESIPT) in Dual Emissive Systems: A Density Functional Theory Based Analysis 1-gen-2015 Liam, Wilbraham; Savarese, Marika; Rega, Nadia; Carlo, Adamo; Ilaria, Ciofini
Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution 1-gen-1996 Rega, Nadia; M., Cossi; V., Barone