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Vincenzo Barone
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2020 – today
- 2024
- [j32]Olga D'Anania
, Eugenio Romano
Predicting the propene stereoselectivity on transition metal catalysts: A daunting task for density functional theory. J. Comput. Chem. 45(17): 1483-1492 (2024) - [j31]Zoi Salta
A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene. J. Comput. Chem. 45(18): 1587-1602 (2024) - 2023
- [j30]Pasquale Bufano
Weakened Sustained Attention and Increased Cognitive Effort after Total Sleep Deprivation: A Virtual Reality Ecological Study. Int. J. Hum. Comput. Interact. 39(18): 3546-3555 (2023) - [j29]Silvia Di Grande
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS-F12 model chemistry. J. Comput. Chem. 44(27): 2149-2157 (2023) - 2022
- [j28]Zoi Salta
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. 43(21): 1420-1433 (2022) - 2021
- [j27]Vincenzo Barone
Transverse-Spin Quark Distributions from Asymmetry Data and Symmetry Arguments. Symmetry 13(1): 116 (2021) - 2020
- [j26]Marta Martino
Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality. J. Comput. Chem. 41(13): 1310-1323 (2020) - [j25]Federico Lazzari
Molecular Perception for Visualization and Computation: The Proxima Library. J. Chem. Inf. Model. 60(6): 2668-2672 (2020)
2010 – 2019
- 2019
- [c5]Daniele Licari, Sergio Rampino
Machine Learning of Potential-Energy Surfaces Within a Bond-Order Sampling Scheme. ICCSA (6) 2019: 388-400 - [c4]Surajit Nandi
A Modern-Fortran Program for Chemical Kinetics on Top of Anharmonic Vibrational Calculations. ICCSA (6) 2019: 401-412 - 2018
- [j24]Sara Del Galdo
Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties. J. Comput. Chem. 39(22): 1747-1756 (2018) - [j23]Andrea Salvadori
Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality. J. Comput. Chem. 39(31): 2607-2617 (2018) - [c3]Vincenzo Barone
Comfort Index CI(bus): A methodology to measure the comfort on board. FNC/MobiSPC 2018: 439-444 - 2017
- [j22]Marco Pagliai
Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach. J. Comput. Chem. 38(6): 319-335 (2017) - [c2]Shiladitya Banerjee, Dimitrios Skouteris, Vincenzo Barone
A Diabatic Electronic State System to Describe the Internal Conversion of Azulene. ICCSA (5) 2017: 328-337 - [i1]Jerryman Appiahene Gyamfi, Vincenzo Barone:
On the coupling of an arbitrary number of angular momenta: generalized analytic approaches to Clebsch-Gordan decomposition of SU(2) spin representations. CoRR abs/1706.02382 (2017) - 2015
- [j21]Daniele Licari, Alberto Baiardi
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool. J. Comput. Chem. 36(5): 321-334 (2015) - [j20]Ivan Carnimeo, Chiara Cappelli, Vincenzo Barone
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges. J. Comput. Chem. 36(31): 2271-2290 (2015) - 2014
- [c1]Andrea Salvadori, Andrea Brogni
Moka: Designing a Simple Scene Graph Library for Cluster-Based Virtual Reality Systems. AVR 2014: 333-350 - 2012
- [j19]Mark J. Ablowitz, Vincenzo Barone, Silvana De Lillo, Matteo Sommacal
Traveling Waves in Elastic Rods with Arbitrary Curvature and Torsion. J. Nonlinear Sci. 22(6): 1013-1040 (2012)
2000 – 2009
- 2009
- [j18]Mirco Zerbetto, Antonino Polimeno, Vincenzo Barone:
Simulation of electron spin resonance spectroscopy in diverse environments: An integrated approach. Comput. Phys. Commun. 180(12): 2680-2697 (2009) - [j17]Vincenzo Barone, Mirco Zerbetto, Antonino Polimeno:
Hydrodynamic modeling of diffusion tensor properties of flexible molecules. J. Comput. Chem. 30(1): 2-13 (2009) - [j16]Vincenzo Barone, Maurizio Casarin, Daniel Forrer
Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases. J. Comput. Chem. 30(6): 934-939 (2009) - [j15]Fabio Trani
Role of surface oxygen vacancies in photoluminescence of tin dioxide nanobelts. Microelectron. J. 40(2): 236-238 (2009) - 2008
- [j14]Fabrizio Santoro
Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case. J. Comput. Chem. 29(6): 957-964 (2008) - 2005
- [j13]Philippe Carbonniere, Tecla Lucca, Claude Pouchan, Nadia Rega
Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules. J. Comput. Chem. 26(4): 384-388 (2005) - [j12]Caterina Benzi, Maurizio Cossi
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. 26(11): 1096-1105 (2005) - 2004
- [j11]Roberto Improta, Vincenzo Barone:
Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions. J. Comput. Chem. 25(11): 1333-1341 (2004) - 2003
- [j10]Maurizio Cossi
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. J. Comput. Chem. 24(6): 669-681 (2003) - 2002
- [j9]Caterina Benzi, Roberto Improta, Giovanni Scalmani, Vincenzo Barone:
Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution. J. Comput. Chem. 23(3): 341-350 (2002) - [j8]Emma Langella
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. 23(6): 650-661 (2002) - 2000
- [j7]Roger Arnaud, Valentina Vetere, Vincenzo Barone:
Quantum mechanical study of regioselectivity of radical additions to substituted olefins. J. Comput. Chem. 21(8): 675-691 (2000) - [j6]Carlo Adamo, Vincenzo Barone:
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. 21(13): 1153-1166 (2000)
1990 – 1999
- 1999
- [j5]Nadia Rega, Maurizio Cossi, Vincenzo Barone:
Improving performance of polarizable continuum model for study of large molecules in solution. J. Comput. Chem. 20(11): 1186-1198 (1999) - [j4]Christian Silvio Pomelli, Jacopo Tomasi, Maurizio Cossi, Vincenzo Barone:
Effective generation of molecular cavities in polarizable continuum model by DefPol procedure. J. Comput. Chem. 20(16): 1693-1701 (1999) - 1998
- [j3]Vincenzo Barone, Maurizio Cossi, Jacopo Tomasi:
Geometry optimization of molecular structures in solution by the polarizable continuum model. J. Comput. Chem. 19(4): 404-417 (1998) - [j2]Carlo Adamo, Vincenzo Barone:
Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods. J. Comput. Chem. 19(4): 418-429 (1998) - 1994
- [j1]Vincenzo Barone, Carlo Adamo
Modulation of Intramolecular Proton Transfer by Electronic Excitation and Environment: 2-Pyridone as a Case Study. J. Comput. Chem. 15(4): 395-404 (1994)
Coauthor Index
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last updated on 2024-10-07 21:18 CEST by the dblp team
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