Nadia Rega

Ontology type: schema:Person     

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Publications in SciGraph latest 50 shown

  • 2016-12 Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies in THEORETICAL CHEMISTRY ACCOUNTS
  • 2016-09 A qualitative model to identify non-radiative decay channels: the spiropyran as case study in THEORETICAL CHEMISTRY ACCOUNTS
  • 2016-05 On the different strength of photoacids in THEORETICAL CHEMISTRY ACCOUNTS
  • 2013 Preface to the special collection in honour of Vincenzo Barone in VINCENZO BARONE
  • 2013 Effects of molecular dynamics and solvation on the electronic structure of molecular probes in VINCENZO BARONE
  • 2012-06 Preface to the special collection in honour of Vincenzo Barone in THEORETICAL CHEMISTRY ACCOUNTS
  • 2012-04 Effects of molecular dynamics and solvation on the electronic structure of molecular probes in THEORETICAL CHEMISTRY ACCOUNTS
  • 2008-07 Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach in THEORETICAL CHEMISTRY ACCOUNTS
  • 2007-05 Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach in THEORETICAL CHEMISTRY ACCOUNTS
  • 2006-09 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 in THEORETICAL CHEMISTRY ACCOUNTS
  • 2006-08 Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular Dynamics in THEORETICAL CHEMISTRY ACCOUNTS
  • 2004-03 Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach in THEORETICAL CHEMISTRY ACCOUNTS
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