Nadia Rega

  • Department of Chemical Sciences, University of Napoli Federico II
  • Professor, Chemistry
  • Italy

My co-authors include

Carlo Adamo
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