Modulation of Intramolecular Proton Transfer by Electronic Excitation and Environment: 2-Pyridone as a Case Study. - Vincenzo Barone; Carlo Adamo (J. Comput. Chem., 1994)

Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods. - Carlo Adamo; Vincenzo Barone (J. Comput. Chem., 1998)

Geometry optimization of molecular structures in solution by the polarizable continuum model. - Vincenzo Barone; Maurizio Cossi; Jacopo Tomasi (J. Comput. Chem., 1998)

Effective generation of molecular cavities in polarizable continuum model by DefPol procedure. - Christian Silvio Pomelli; Jacopo Tomasi; Maurizio Cossi; Vincenzo Barone (J. Comput. Chem., 1999)

Improving performance of polarizable continuum model for study of large molecules in solution. - Nadia Rega; Maurizio Cossi; Vincenzo Barone (J. Comput. Chem., 1999)

Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies. - Carlo Adamo; Vincenzo Barone (J. Comput. Chem., 2000)

Quantum mechanical study of regioselectivity of radical additions to substituted olefins. - Roger Arnaud; Valentina Vetere; Vincenzo Barone (J. Comput. Chem., 2000)

Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution. - Caterina Benzi; Roberto Improta; Giovanni Scalmani; Vincenzo Barone (J. Comput. Chem., 2002)

Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model. - Emma Langella; Nadia Rega; Roberto Improta; Orlando Crescenzi; Vincenzo Barone (J. Comput. Chem., 2002)

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. - Maurizio Cossi; Nadia Rega; Giovanni Scalmani; Vincenzo Barone (J. Comput. Chem., 2003)

Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions. - Roberto Improta; Vincenzo Barone (J. Comput. Chem., 2004)

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. - Caterina Benzi; Maurizio Cossi; Roberto Improta; Vincenzo Barone (J. Comput. Chem., 2005)

Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules. - Philippe Carbonniere; Tecla Lucca; Claude Pouchan; Nadia Rega; Vincenzo Barone (J. Comput. Chem., 2005)

Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case. - Fabrizio Santoro; Vincenzo Barone; Roberto Improta (J. Comput. Chem., 2008)

Simulation of electron spin resonance spectroscopy in diverse environments: An integrated approach. - Mirco Zerbetto; Antonino Polimeno; Vincenzo Barone (Comput. Phys. Commun., 2009)

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases. - Vincenzo Barone; Maurizio Casarin; Daniel Forrer; Michele Pavone; Mauro Sambi; Andrea Vittadini (J. Comput. Chem., 2009)

Hydrodynamic modeling of diffusion tensor properties of flexible molecules. - Vincenzo Barone; Mirco Zerbetto; Antonino Polimeno (J. Comput. Chem., 2009)

Role of surface oxygen vacancies in photoluminescence of tin dioxide nanobelts. - Fabio Trani; M. Causà; Stefano Lettieri; Antonio Setaro; Domenico Ninno; Vincenzo Barone; Pasqualino Maddalena (Microelectron. J., 2009)

Traveling Waves in Elastic Rods with Arbitrary Curvature and Torsion. - Mark J. Ablowitz; Vincenzo Barone; Silvana De Lillo; Matteo Sommacal (J. Nonlinear Sci., 2012)

Moka: Designing a Simple Scene Graph Library for Cluster-Based Virtual Reality Systems. - Andrea Salvadori; Andrea Brogni; Giordano Mancini; Vincenzo Barone (AVR, 2014)

Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges. - Ivan Carnimeo; Chiara Cappelli; Vincenzo Barone (J. Comput. Chem., 2015)

Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool. - Daniele Licari; Alberto Baiardi; Malgorzata Biczysko; Franco Egidi; Camille Latouche; Vincenzo Barone (J. Comput. Chem., 2015)

A Diabatic Electronic State System to Describe the Internal Conversion of Azulene. - Shiladitya Banerjee; Dimitrios Skouteris; Vincenzo Barone (ICCSA (5), 2017)

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

Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach. - Marco Pagliai; Giordano Mancini; Ivan Carnimeo; Nicola De Mitri; Vincenzo Barone (J. Comput. Chem., 2017)

Comfort Index CI(bus): A methodology to measure the comfort on board. - Vincenzo Barone; Demetrio Carmine Festa; Domenico Walter Edvige Mongelli; Antonio Tassitani (FNC/MobiSPC, 2018)

Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties. - Sara Del Galdo; Giordano Mancini; Isabella Daidone; Laura Zanetti Polzi; Andrea Amadei; Vincenzo Barone (J. Comput. Chem., 2018)

Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality. - Andrea Salvadori; Marco Fusè; Giordano Mancini; Sergio Rampino; Vincenzo Barone (J. Comput. Chem., 2018)

Machine Learning of Potential-Energy Surfaces Within a Bond-Order Sampling Scheme. - Daniele Licari; Sergio Rampino; Vincenzo Barone (ICCSA (6), 2019)

A Modern-Fortran Program for Chemical Kinetics on Top of Anharmonic Vibrational Calculations. - Surajit Nandi; Danilo Calderini; Julien Bloino; Sergio Rampino; Vincenzo Barone (ICCSA (6), 2019)

Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality. - Marta Martino; Andrea Salvadori; Federico Lazzari; Lorenzo Paoloni; Surajit Nandi; Giordano Mancini; Vincenzo Barone; Sergio Rampino (J. Comput. Chem., 2020)

Molecular Perception for Visualization and Computation: The Proxima Library. - Federico Lazzari; Andrea Salvadori; Giordano Mancini; Vincenzo Barone (J. Chem. Inf. Model., 2020)

Transverse-Spin Quark Distributions from Asymmetry Data and Symmetry Arguments. - Vincenzo Barone; Anna Martin; Franco Bradamante (Symmetry, 2021)

Dipolar 1, 3-cycloaddition of thioformaldehyde S-methylide (CH2SCH2) to ethylene and acetylene. A comparison with (valence) isoelectronic O3, SO2, CH2OO and CH2SO. - Zoi Salta; Mauricio Vega-Teijido; Aline Katz; Nicola Tasinato; Vincenzo Barone; Oscar N. Ventura (J. Comput. Chem., 2022)

Accurate thermochemistry at affordable cost by means of an improved version of the JunChS-F12 model chemistry. - Silvia Di Grande; Mihaly Kállay; Vincenzo Barone (J. Comput. Chem., 2023)

Weakened Sustained Attention and Increased Cognitive Effort after Total Sleep Deprivation: A Virtual Reality Ecological Study. - Pasquale Bufano; Niccolò Albertini; Simone Chiarelli; Vincenzo Barone; Marta Valleggi; Gianluca Parrini; Alessandro Tognetti; Valentina Cesari; Angelo Gemignani; Danilo Menicucci (Int. J. Hum. Comput. Interact., 2023)

Predicting the propene stereoselectivity on transition metal catalysts: A daunting task for density functional theory. - Olga D'Anania; Eugenio Romano; Vincenzo Barone; Giovanni Talarico (J. Comput. Chem., 2024)

A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene. - Zoi Salta; Oscar N. Ventura; Nadjib Rais; Nicola Tasinato; Vincenzo Barone (J. Comput. Chem., 2024)