Nadia Rega
Department of Chemical Sciences, University of Napoli Federico II
Professor, Chemistry
Italy
My co-authors include
Malgorzata Biczysko
Professor Marco d'Ischia
My Publications
Intermolecular proton shuttling in excited state proton transfer reactions: insights fr...
Physical Chemistry Chemical Physics
January 2014
Non-radiative decay paths in rhodamines: new theoretical insights
Physical Chemistry Chemical Physics
January 2014
Exploring the Metric of Excited State Proton Transfer Reactions
The Journal of Physical Chemistry
December 2013
The optical absorption of the anionic GFP
Physical Chemistry Chemical Physics
January 2013
Fluorescence Lifetimes and Quantum Yields of Rhodamine Derivatives: New Insights from T...
The Journal of Physical Chemistry A
July 2012
Effects of molecular dynamics and solvation on the electronic structure of molecular pr...
April 2012
Effects of molecular dynamics and solvation on the electronic structure of molecular pr...
Theoretical Chemistry Accounts
April 2012
Computational Spectroscopy by Classical Time-Dependent Approaches
October 2011
Methyl Phosphate Dianion Hydrolysis in Solution Characterized by Path Collective Variab...
Journal of Chemical Theory and Computation
March 2011
Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio mo...
The Journal of Chemical Physics
February 2011
Microsolvation of uracil anion radical in aqueous solution: a QM/MM study
Chemical Physics Letters
November 2010
Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and...
The Journal of Physical Chemistry
September 2010
Uracil anion radical in aqueous solution: thermodynamics versus spectroscopy
Physical Chemistry Chemical Physics
January 2010
Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions
Chemical Physics Letters
November 2009
ChemInform Abstract: Quantum Mechanical Computations and Spectroscopy: From Small Rigid...
ChemInform
September 2008
Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas...
Accounts of Chemical Research
May 2008
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics ap...
Theoretical Chemistry Accounts
April 2008
A hybrid explicit/implicit solvation method for first-principle molecular dynamics simu...
The Journal of Chemical Physics
April 2008
Accurate Density Functional Calculations of Near-Edge X-Ray and Optical Absorption Spec...
Physical Review Letters
March 2008
A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution
Chemical Physics Letters
March 2008
Implementation and validation of DFT-D for molecular vibrations and dynamics: The benze...
Chemical Physics Letters
February 2008
Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using ...
Chemical Physics Letters
January 2008
Unraveling the Role of Stereo-electronic, Dynamical, and Environmental Effects in Tunin...
Journal of the American Chemical Society
December 2007
Theoretical modeling of spectroscopic properties of molecules in solution: toward an ef...
Theoretical Chemistry Accounts
January 2007
A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solutio...
The Journal of Chemical Physics
October 2006
Reliable molecular simulations of solute-solvent systems with a minimum number of solve...
The Journal of Chemical Physics
June 2006
A polarizable continuum approach for the study of heterogeneous dielectric environments
The Journal of Chemical Physics
May 2006
Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase us...
Chemical Physics Letters
May 2006
Solvent Effects on the UV (n → π*) and NMR (17O) Spectra of Acetone in Aqueous Solution...
Theoretical Chemistry Accounts
February 2006
Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular Dynamics
Theoretical Chemistry Accounts
February 2006
A computational protocol to probe the role of solvation effects on the reduction potent...
Proteins Structure Function and Bioinformatics
November 2005
Vibrational computations beyond the harmonic approximation: Performances of the B3LYP d...
Journal of Computational Chemistry
January 2005
Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides
The Journal of Physical Chemistry
January 2005
Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Ato...
The Journal of Physical Chemistry
April 2004
Accurate vibrational spectra of large molecules by density functional computations beyo...
Chemical Physics Letters
April 2004
Computation of protein pK’s values by an integrated density functional theory/Polarizab...
Theoretical Chemistry Accounts
February 2004
Energies, structures, and electronic properties of molecules in solution with the C-PCM...
Journal of Computational Chemistry
April 2003
New developments in the polarizable continuum model for quantum mechanical and classica...
The Journal of Chemical Physics
July 2002
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aque...
Journal of Computational Chemistry
April 2002
Conformational Behavior of Macromolecules in Solution. Homopolypeptides of α-Aminoisobu...
Macromolecules
October 2001
Interplay of Intrinsic and Environmental Effects on the Magnetic Properties of Free Rad...
Journal of the American Chemical Society
July 2001
Polarizable dielectric model of solvation with inclusion of charge penetration effects
The Journal of Chemical Physics
April 2001
New computational strategies for the quantum mechanical study of biological systems in ...
January 2001
Medium-dependent competitive pathways in the reactions of polyunsaturated fatty acids w...
Tetrahedron
July 1999
Ring-Opening Reaction of Cyclobutene Radical Cation: Effect of Solvent on Competing Pat...
The Journal of Physical Chemistry A
January 1999
Towards linear scaling in continuum solvent models.
Chemical Physics Letters
August 1998
Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different p...
Journal of the American Chemical Society
June 1998
Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Glycine...
Journal of the American Chemical Society
December 1997
Development and validation of reliable quantum mechanical approaches for the study of f...
The Journal of Chemical Physics
December 1996
