Vincenzo Barone

Research interests

Publications

• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

  Physical Chemistry Chemical Physics · 2022 · https://doi.org/10.1039/d2cp02827a

• Computational molecular spectroscopy

  Nature Reviews Methods Primers · 2021 · https://doi.org/10.1038/s43586-021-00034-1

• Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study

  The Journal of Chemical Physics · 2008 · 10.1063/1.2929846

• Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

  Journal of Computational Chemistry · 2008 · 10.1002/jcc.21112

• A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

  The Journal of Chemical Physics · 2006 · 10.1063/1.2222364

• Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model

  The Journal of Chemical Physics · 2006 · 10.1063/1.2173258

• Anharmonic vibrational properties by a fully automated second-order perturbative approach

  The Journal of Chemical Physics · 2004 · 10.1063/1.1824881

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

  Journal of Computational Chemistry · 2003 · https://doi.org/10.1002/jcc.10189

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

  The Journal of Chemical Physics · 2002 · 10.1063/1.1480445

• Time-dependent density functional theory for molecules in liquid solutions

  The Journal of Chemical Physics · 2001 · 10.1063/1.1394921

• A direct procedure for the evaluation of solvent effects in MC-SCF calculations

  The Journal of Chemical Physics · 1999 · https://doi.org/10.1063/1.479788

• Toward reliable density functional methods without adjustable parameters: The PBE0 model

  The Journal of Chemical Physics · 1999 · https://doi.org/10.1063/1.478522

• Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model

  The Journal of Chemical Physics · 1999 · 10.1063/1.479571

• Geometry optimization of molecular structures in solution by the polarizable continuum model

  Journal of Computational Chemistry · 1998 · 10.1002/(sici)1096-987x(199803)19:4<404::aid-jcc3>3.0.co;2-w

• Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

  The Journal of Physical Chemistry A · 1998 · https://doi.org/10.1021/jp9716997

• Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models

  The Journal of Chemical Physics · 1998 · https://doi.org/10.1063/1.475428

• Ab initio study of ionic solutions by a polarizable continuum dielectric model

  Chemical Physics Letters · 1998 · 10.1016/s0009-2614(98)00106-7

• A new definition of cavities for the computation of solvation free energies by the polarizable continuum model

  The Journal of Chemical Physics · 1997 · 10.1063/1.474671

• Ab initio study of solvated molecules: a new implementation of the polarizable continuum model

  Chemical Physics Letters · 1996 · https://doi.org/10.1016/0009-2614(96)00349-1

Current projects

No projects listed.