Vincenzo Barone

38 papers Journal 33Unranked 5

Year	Rank	Type	Title / Venue / Authors
2024	J	`jnl`	A new chapter in the never ending story of cycloadditions: The puzzling case of SO J. Comput. Chem. Zoi Salta, Oscar N. Ventura, Nadjib Rais, Nicola Tasinato, Vincenzo Barone
2024	J	`jnl`	Predicting the propene stereoselectivity on transition metal catalysts: A daunting task for density functional theory. J. Comput. Chem. Olga D'Anania, Eugenio Romano, Vincenzo Barone, Giovanni Talarico
2023	J	`jnl`	Accurate thermochemistry at affordable cost by means of an improved version of the JunChS-F12 model chemistry. J. Comput. Chem. Silvia Di Grande, Mihaly Kállay, Vincenzo Barone
2023	J	`jnl`	Weakened Sustained Attention and Increased Cognitive Effort after Total Sleep Deprivation: A Virtual Reality Ecological Study. Int. J. Hum. Comput. Interact. Pasquale Bufano, Niccolò Albertini, Simone Chiarelli, Vincenzo Barone, Marta Valleggi, Gianluca Parrini, Alessandro Tognetti, Valentina Cesari, Angelo Gemignani, Danilo Menicucci
2022	J	`jnl`	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. Zoi Salta, Mauricio Vega-Teijido, Aline Katz, Nicola Tasinato, Vincenzo Barone, Oscar N. Ventura
2021	J	`jnl`	Transverse-Spin Quark Distributions from Asymmetry Data and Symmetry Arguments. Symmetry Vincenzo Barone, Anna Martin, Franco Bradamante
2020	J	`jnl`	Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality. J. Comput. Chem. Marta Martino, Andrea Salvadori, Federico Lazzari, Lorenzo Paoloni, Surajit Nandi, Giordano Mancini, Vincenzo Barone, Sergio Rampino
2020	J	`jnl`	Molecular Perception for Visualization and Computation: The Proxima Library. J. Chem. Inf. Model. Federico Lazzari, Andrea Salvadori, Giordano Mancini, Vincenzo Barone
2019	—	`conf`	A Modern-Fortran Program for Chemical Kinetics on Top of Anharmonic Vibrational Calculations. ICCSA (6) Surajit Nandi, Danilo Calderini, Julien Bloino, Sergio Rampino, Vincenzo Barone
2019	—	`conf`	Machine Learning of Potential-Energy Surfaces Within a Bond-Order Sampling Scheme. ICCSA (6) Daniele Licari, Sergio Rampino, Vincenzo Barone
2018	—	`conf`	Comfort Index CI(bus): A methodology to measure the comfort on board. FNC/MobiSPC Vincenzo Barone, Demetrio Carmine Festa, Domenico Walter Edvige Mongelli, Antonio Tassitani
2018	J	`jnl`	Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality. J. Comput. Chem. Andrea Salvadori, Marco Fusè, Giordano Mancini, Sergio Rampino, Vincenzo Barone
2018	J	`jnl`	Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties. J. Comput. Chem. Sara Del Galdo, Giordano Mancini, Isabella Daidone, Laura Zanetti Polzi, Andrea Amadei, Vincenzo Barone
2017	—	`conf`	A Diabatic Electronic State System to Describe the Internal Conversion of Azulene. ICCSA (5) Shiladitya Banerjee, Dimitrios Skouteris, Vincenzo Barone
2017	J	`jnl`	Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach. J. Comput. Chem. Marco Pagliai, Giordano Mancini, Ivan Carnimeo, Nicola De Mitri, Vincenzo Barone
2017	J	`jnl`	On the coupling of an arbitrary number of angular momenta: generalized analytic approaches to Clebsch-Gordan decomposition of SU(2) spin representations. CoRR Jerryman Appiahene Gyamfi, Vincenzo Barone
2015	J	`jnl`	Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges. J. Comput. Chem. Ivan Carnimeo, Chiara Cappelli, Vincenzo Barone
2015	J	`jnl`	Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool. J. Comput. Chem. Daniele Licari, Alberto Baiardi, Malgorzata Biczysko, Franco Egidi, Camille Latouche, Vincenzo Barone
2014	—	`conf`	Moka: Designing a Simple Scene Graph Library for Cluster-Based Virtual Reality Systems. AVR Andrea Salvadori, Andrea Brogni, Giordano Mancini, Vincenzo Barone
2012	J	`jnl`	Traveling Waves in Elastic Rods with Arbitrary Curvature and Torsion. J. Nonlinear Sci. Mark J. Ablowitz, Vincenzo Barone, Silvana De Lillo, Matteo Sommacal
2009	J	`jnl`	Hydrodynamic modeling of diffusion tensor properties of flexible molecules. J. Comput. Chem. Vincenzo Barone, Mirco Zerbetto, Antonino Polimeno
2009	J	`jnl`	Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases. J. Comput. Chem. Vincenzo Barone, Maurizio Casarin, Daniel Forrer, Michele Pavone, Mauro Sambi, Andrea Vittadini
2009	J	`jnl`	Role of surface oxygen vacancies in photoluminescence of tin dioxide nanobelts. Microelectron. J. Fabio Trani, M. Causà, Stefano Lettieri, Antonio Setaro, Domenico Ninno, Vincenzo Barone, Pasqualino Maddalena
2009	J	`jnl`	Simulation of electron spin resonance spectroscopy in diverse environments: An integrated approach. Comput. Phys. Commun. Mirco Zerbetto, Antonino Polimeno, Vincenzo Barone
2008	J	`jnl`	Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case. J. Comput. Chem. Fabrizio Santoro, Vincenzo Barone, Roberto Improta
2005	J	`jnl`	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. Caterina Benzi, Maurizio Cossi, Roberto Improta, Vincenzo Barone
2005	J	`jnl`	Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules. J. Comput. Chem. Philippe Carbonniere, Tecla Lucca, Claude Pouchan, Nadia Rega, Vincenzo Barone
2004	J	`jnl`	Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions. J. Comput. Chem. Roberto Improta, Vincenzo Barone
2003	J	`jnl`	Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. J. Comput. Chem. Maurizio Cossi, Nadia Rega, Giovanni Scalmani, Vincenzo Barone
2002	J	`jnl`	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. Emma Langella, Nadia Rega, Roberto Improta, Orlando Crescenzi, Vincenzo Barone
2002	J	`jnl`	Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution. J. Comput. Chem. Caterina Benzi, Roberto Improta, Giovanni Scalmani, Vincenzo Barone
2000	J	`jnl`	Quantum mechanical study of regioselectivity of radical additions to substituted olefins. J. Comput. Chem. Roger Arnaud, Valentina Vetere, Vincenzo Barone
2000	J	`jnl`	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. Carlo Adamo, Vincenzo Barone
1999	J	`jnl`	Effective generation of molecular cavities in polarizable continuum model by DefPol procedure. J. Comput. Chem. Christian Silvio Pomelli, Jacopo Tomasi, Maurizio Cossi, Vincenzo Barone
1999	J	`jnl`	Improving performance of polarizable continuum model for study of large molecules in solution. J. Comput. Chem. Nadia Rega, Maurizio Cossi, Vincenzo Barone
1998	J	`jnl`	Geometry optimization of molecular structures in solution by the polarizable continuum model. J. Comput. Chem. Vincenzo Barone, Maurizio Cossi, Jacopo Tomasi
1998	J	`jnl`	Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods. J. Comput. Chem. Carlo Adamo, Vincenzo Barone
1994	J	`jnl`	Modulation of Intramolecular Proton Transfer by Electronic Excitation and Environment: 2-Pyridone as a Case Study. J. Comput. Chem. Vincenzo Barone, Carlo Adamo