All Stories

  1. Transient vibrational dynamics unveils the intricate mechanism of ultrafast photorelaxation in a molecular rotor

    Article • The Journal of Chemical Physics, September 2025, American Institute of Physics

    Nadia Rega

  2. Dynamics of energy-selected fragments from nucleobase–protein interaction molecular models revealed by combined photoelectron–photoion coincidence spectroscopy and theoretical simulation

    Article • The Journal of Chemical Physics, July 2025, American Institute of Physics

    Nadia Rega

  3. Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Nadia Rega, Carlo Adamo

  4. Non-radiative decay paths in rhodamines: new theoretical insights

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Nadia Rega

  5. Exploring the Metric of Excited State Proton Transfer Reactions

    Article • The Journal of Physical Chemistry B, December 2013, American Chemical Society (ACS)

    Nadia Rega

  6. The optical absorption of the anionic GFP

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Nadia Rega

  7. Fluorescence Lifetimes and Quantum Yields of Rhodamine Derivatives: New Insights from Theory and Experiment

    Article • The Journal of Physical Chemistry A, July 2012, American Chemical Society (ACS)

    Nadia Rega

  8. Effects of molecular dynamics and solvation on the electronic structure of molecular probes

    Article • April 2012, Springer Science + Business Media

    Nadia Rega

  9. Effects of molecular dynamics and solvation on the electronic structure of molecular probes

    Article • Theoretical Chemistry Accounts, April 2012, Springer Science + Business Media

    Nadia Rega

  10. Computational Spectroscopy by Classical Time‐Dependent Approaches

    Article • October 2011, Wiley

    Nadia Rega

  11. Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study

    Article • The Journal of Chemical Physics, February 2011, American Institute of Physics

    Nadia Rega

  12. Methyl Phosphate Dianion Hydrolysis in Solution Characterized by Path Collective Variables Coupled with DFT-Based Enhanced Sampling Simulations

    Article • Journal of Chemical Theory and Computation, January 2011, American Chemical Society (ACS)

    Nadia Rega

  13. Microsolvation of uracil anion radical in aqueous solution: a QM/MM study

    Article • Chemical Physics Letters, November 2010, Elsevier

    Nadia Rega

  14. Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and Nonspecific Solvent Effects by Time-Dependent and Time-Independent Approaches

    Article • The Journal of Physical Chemistry B, August 2010, American Chemical Society (ACS)

    Nadia Rega, Malgorzata Biczysko

  15. Uracil anion radical in aqueous solution: thermodynamics versus spectroscopy

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Nadia Rega

  16. Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions

    Article • Chemical Physics Letters, November 2009, Elsevier

    Nadia Rega

  17. ChemInform Abstract: Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution

    Article • ChemInform, August 2008, Wiley

    Nadia Rega

  18. Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach

    Article • Theoretical Chemistry Accounts, April 2008, Springer Science + Business Media

    Nadia Rega

  19. A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations

    Article • The Journal of Chemical Physics, April 2008, American Institute of Physics

    Nadia Rega

  20. 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

    Article • Physical Review Letters, March 2008, American Physical Society (APS)

    Nadia Rega

  21. A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution

    Article • Chemical Physics Letters, March 2008, Elsevier

    Nadia Rega

  22. Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution

    Article • Accounts of Chemical Research, February 2008, American Chemical Society (ACS)

    Nadia Rega

  23. Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study

    Article • Chemical Physics Letters, February 2008, Elsevier

    Nadia Rega

  24. Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions

    Article • Chemical Physics Letters, January 2008, Elsevier

    Nadia Rega

  25. Unraveling the Role of Stereo-electronic, Dynamical, and Environmental Effects in Tuning the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values

    Article • Journal of the American Chemical Society, November 2007, American Chemical Society (ACS)

    Nadia Rega

  26. Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach

    Article • Theoretical Chemistry Accounts, January 2007, Springer Science + Business Media

    Nadia Rega

  27. A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: Analysis of H bonding and bulk effects on spectroscopic properties

    Article • The Journal of Chemical Physics, October 2006, American Institute of Physics

    Nadia Rega

  28. Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells

    Article • The Journal of Chemical Physics, June 2006, American Institute of Physics

    Nadia Rega

  29. A polarizable continuum approach for the study of heterogeneous dielectric environments

    Article • The Journal of Chemical Physics, May 2006, American Institute of Physics

    Nadia Rega

  30. Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions

    Article • Chemical Physics Letters, May 2006, Elsevier

    Nadia Rega

  31. Solvent Effects on the UV (n → π*) and NMR (17O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER Force Field for an Integrated MD/DFT/PCM Approach

    Article • Theoretical Chemistry Accounts, February 2006, Springer Science + Business Media

    Nadia Rega

  32. Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular Dynamics

    Article • Theoretical Chemistry Accounts, February 2006, Springer Science + Business Media

    Nadia Rega

  33. A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants

    Article • Proteins Structure Function and Bioinformatics, November 2005, Wiley

    Nadia Rega

  34. Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules

    Article • Journal of Computational Chemistry, January 2005, Wiley

    Nadia Rega

  35. Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides

    Article • The Journal of Physical Chemistry B, December 2004, American Chemical Society (ACS)

    Nadia Rega

  36. Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil

    Article • Chemical Physics Letters, April 2004, Elsevier

    Nadia Rega

  37. Hybrid Ab-Initio/Empirical Molecular Dynamics:  Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach

    Article • The Journal of Physical Chemistry B, March 2004, American Chemical Society (ACS)

    Nadia Rega

  38. Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach

    Article • Theoretical Chemistry Accounts, February 2004, Springer Science + Business Media

    Nadia Rega

  39. Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model

    Article • Journal of Computational Chemistry, March 2003, Wiley

    Nadia Rega

  40. New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

    Article • The Journal of Chemical Physics, July 2002, American Institute of Physics

    Nadia Rega

  41. Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model

    Article • Journal of Computational Chemistry, March 2002, Wiley

    Nadia Rega

  42. Conformational Behavior of Macromolecules in Solution. Homopolypeptides of α-Aminoisobutyric Acid as Test Cases

    Article • Macromolecules, September 2001, American Chemical Society (ACS)

    Nadia Rega

  43. Interplay of Intrinsic and Environmental Effects on the Magnetic Properties of Free Radicals Issuing from H-Atom Addition to Cytosine

    Article • Journal of the American Chemical Society, June 2001, American Chemical Society (ACS)

    Nadia Rega

  44. Polarizable dielectric model of solvation with inclusion of charge penetration effects

    Article • The Journal of Chemical Physics, April 2001, American Institute of Physics

    Nadia Rega

  45. New computational strategies for the quantum mechanical study of biological systems in condensed phases

    Article • January 2001, Elsevier

    Nadia Rega

  46. Medium-dependent competitive pathways in the reactions of polyunsaturated fatty acids with nitric oxide in the presence of oxygen. Structural characterisation of nitration products and a theoretical insight

    Article • Tetrahedron, July 1999, Elsevier

    Nadia Rega, Professor Marco d'Ischia

  47. Ring-Opening Reaction of Cyclobutene Radical Cation: Effect of Solvent on Competing Pathways

    Article • The Journal of Physical Chemistry A, December 1998, American Chemical Society (ACS)

    Nadia Rega

  48. Towards linear scaling in continuum solvent models.

    Article • Chemical Physics Letters, August 1998, Elsevier

    Nadia Rega

  49. Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values

    Article • Journal of the American Chemical Society, May 1998, American Chemical Society (ACS)

    Nadia Rega

  50. Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution

    Article • Journal of the American Chemical Society, December 1997, American Chemical Society (ACS)

    Nadia Rega

  51. Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution

    Article • The Journal of Chemical Physics, December 1996, American Institute of Physics

    Nadia Rega