Vincenzo Barone

Orcid: 0000-0001-6420-4107

According to our database1, Vincenzo Barone authored at least 38 papers between 1994 and 2024.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of five.

Timeline

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Bibliography

2024
A new chapter in the never ending story of cycloadditions: The puzzling case of SO<sub>2</sub> and acetylene.
J. Comput. Chem., July, 2024

Predicting the propene stereoselectivity on transition metal catalysts: A daunting task for density functional theory.
J. Comput. Chem., June, 2024

2023
Weakened Sustained Attention and Increased Cognitive Effort after Total Sleep Deprivation: A Virtual Reality Ecological Study.
Int. J. Hum. Comput. Interact., November, 2023

Accurate thermochemistry at affordable cost by means of an improved version of the JunChS-F12 model chemistry.
J. Comput. Chem., 2023

2022
Dipolar 1, 3-cycloaddition of thioformaldehyde S-methylide (CH2SCH2) to ethylene and acetylene. A comparison with (valence) isoelectronic O3, SO2, CH2OO and CH2SO.
J. Comput. Chem., 2022

2021
Transverse-Spin Quark Distributions from Asymmetry Data and Symmetry Arguments.
Symmetry, 2021

2020
Molecular Perception for Visualization and Computation: The Proxima Library.
J. Chem. Inf. Model., 2020

Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality.
J. Comput. Chem., 2020

2019
A Modern-Fortran Program for Chemical Kinetics on Top of Anharmonic Vibrational Calculations.
Proceedings of the Computational Science and Its Applications - ICCSA 2019, 2019

Machine Learning of Potential-Energy Surfaces Within a Bond-Order Sampling Scheme.
Proceedings of the Computational Science and Its Applications - ICCSA 2019, 2019

2018
Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality.
J. Comput. Chem., 2018

Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties.
J. Comput. Chem., 2018

Comfort Index CI(bus): A methodology to measure the comfort on board.
Proceedings of the 15th International Conference on Mobile Systems and Pervasive Computing (MobiSPC 2018) / The 13th International Conference on Future Networks and Communications (FNC-2018) / Affiliated Workshops, 2018

2017
Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach.
J. Comput. Chem., 2017

On the coupling of an arbitrary number of angular momenta: generalized analytic approaches to Clebsch-Gordan decomposition of SU(2) spin representations.
CoRR, 2017

A Diabatic Electronic State System to Describe the Internal Conversion of Azulene.
Proceedings of the Computational Science and Its Applications - ICCSA 2017, 2017

2015
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool.
J. Comput. Chem., 2015

Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges.
J. Comput. Chem., 2015

2014
Moka: Designing a Simple Scene Graph Library for Cluster-Based Virtual Reality Systems.
Proceedings of the Augmented and Virtual Reality - First International Conference, 2014

2012
Traveling Waves in Elastic Rods with Arbitrary Curvature and Torsion.
J. Nonlinear Sci., 2012

2009
Role of surface oxygen vacancies in photoluminescence of tin dioxide nanobelts.
Microelectron. J., 2009

Hydrodynamic modeling of diffusion tensor properties of flexible molecules.
J. Comput. Chem., 2009

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases.
J. Comput. Chem., 2009

Simulation of electron spin resonance spectroscopy in diverse environments: An integrated approach.
Comput. Phys. Commun., 2009

2008
Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case.
J. Comput. Chem., 2008

2005
Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules.
J. Comput. Chem., 2005

Building cavities in a fluid of spherical or rod-like particles: A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model.
J. Comput. Chem., 2005

2004
Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions.
J. Comput. Chem., 2004

2003
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.
J. Comput. Chem., 2003

2002
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model.
J. Comput. Chem., 2002

Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution.
J. Comput. Chem., 2002

2000
Quantum mechanical study of regioselectivity of radical additions to substituted olefins.
J. Comput. Chem., 2000

Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies.
J. Comput. Chem., 2000

1999
Improving performance of polarizable continuum model for study of large molecules in solution.
J. Comput. Chem., 1999

Effective generation of molecular cavities in polarizable continuum model by DefPol procedure.
J. Comput. Chem., 1999

1998
Geometry optimization of molecular structures in solution by the polarizable continuum model.
J. Comput. Chem., 1998

Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods.
J. Comput. Chem., 1998

1994
Modulation of Intramolecular Proton Transfer by Electronic Excitation and Environment: 2-Pyridone as a Case Study.
J. Comput. Chem., 1994


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