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V. Barone · SciRah

Researcher profile · Semantic Scholar

V. Barone

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V. Barone — researcher profile on SciRah

h-index: 98
Works: 1,024
Citations: 91K

Most-cited papers

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
A. M. Teale, T. Helgaker, A. Savin, C. Adamo +66 more
2022Physical Chemistry, Chemical Physics - PCCP153 citations Open access
Semantic Scholar
Computational molecular spectroscopy
V. Barone, S. Alessandrini, M. Biczysko, J. Cheeseman +6 more
2021Nature Reviews Methods Primers145 citations
Semantic Scholar
Accuracy and Reliability in the Simulation of Vibrational Spectra: A Comprehensive Benchmark of Energies and Intensities Issuing From Generalized Vibrational Perturbation Theory to Second Order (GVPT2)
Qin Yang, M. Mendolicchio, V. Barone, J. Bloino
2021Frontiers in Astronomy and Space Sciences60 citations Open access
Semantic Scholar
Precursors of the RNA World in Space: Detection of (Z)-1,2-ethenediol in the Interstellar Medium, a Key Intermediate in Sugar Formation
V. Rivilla, L. Colzi, I. Jímenez-Serra, J. Martín-Pintado +19 more
2022Astrophysical Journal Letters58 citations Open access
Semantic Scholar
Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry
Giorgia Ceselin, V. Barone, N. Tasinato
2021Journal of Chemical Theory and Computation53 citations Open access
Semantic Scholar
Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: A Joint Venture of Machine Learning, Quantum Chemistry, and Rotational Spectroscopy
V. Barone, Marco Fusè, F. Lazzari, G. Mancini
2023Journal of Chemical Theory and Computation42 citations Open access
Semantic Scholar
General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups
M. Mendolicchio, J. Bloino, V. Barone
2021Journal of Chemical Theory and Computation38 citations Open access
Semantic Scholar
Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates
V. Barone, Jacopo Lupi, Zoi Salta, N. Tasinato
2021Journal of Chemical Theory and Computation38 citations Open access
Semantic Scholar
DFT meets the segmented polarization consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic properties
R. Boussessi, Giorgia Ceselin, N. Tasinato, V. Barone
202037 citations
Semantic Scholar
A never-ending story in the sky: The secrets of chemical evolution.
C. Puzzarini, V. Barone
2020Physics of Life Reviews36 citations Open access
Semantic Scholar
PCS/Bonds and PCS0: Pick your molecule and get its accurate structure and ground state rotational constants at DFT cost.
V. Barone
2023Journal of Chemical Physics35 citations Open access
Semantic Scholar
Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer
F. Xie, Marco Fusè, Arsh S. Hazrah, W. Jäger +2 more
2020Angewandte Chemie35 citations Open access
Semantic Scholar
Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods
V. Barone
2023Journal of Physical Chemistry Letters33 citations Open access
Semantic Scholar
Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates
M. Mendolicchio, J. Bloino, V. Barone
2022Journal of Chemical Theory and Computation33 citations Open access
Semantic Scholar
junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes.
Jacopo Lupi, S. Alessandrini, C. Puzzarini, V. Barone
2021Journal of Chemical Theory and Computation32 citations Open access
Semantic Scholar
Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm.
G. Mancini, Marco Fusè, F. Lazzari, Balasubramanian Chandramouli +1 more
2020Journal of Chemical Physics32 citations Open access
Semantic Scholar
Formation of Phosphorus Monoxide (PO) in the Interstellar Medium: Insights from Quantum-chemical and Kinetic Calculations
J. García de la Concepción, C. Puzzarini, V. Barone, I. Jímenez-Serra +1 more
2021Astrophysical Journal31 citations Open access
Semantic Scholar
Extending the Applicability of the Semi-experimental Approach by Means of “Template Molecule” and “Linear Regression” Models on Top of DFT Computations
Alessio Melli, F. Tonolo, V. Barone, C. Puzzarini
2021Journal of Physical Chemistry A31 citations Open access
Semantic Scholar
State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System
Jacopo Lupi, C. Puzzarini, C. Cavallotti, V. Barone
2020Journal of Chemical Theory and Computation30 citations Open access
Semantic Scholar
A twist on the reaction of the CN radical with methylamine in the interstellar medium: new hints from a state-of-the-art quantum-chemical study
C. Puzzarini, Zoi Salta, N. Tasinato, Jacopo Lupi +2 more
2020Monthly notices of the Royal Astronomical Society29 citations Open access
Semantic Scholar
Insoluble organic matter in chondrites: Archetypal melanin-like PAH-based multifunctionality at the origin of life?
M. d’Ischia, P. Manini, Z. Martins, L. Remusat +4 more
2021Physics of Life Reviews28 citations Open access
Semantic Scholar
The challenge of non-covalent interactions: theory meets experiment for reconciling accuracy and interpretation
C. Puzzarini, L. Spada, S. Alessandrini, V. Barone
2020Journal of Physics: Condensed Matter28 citations Open access
Semantic Scholar
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection
Giorgia Ceselin, Zoi Salta, J. Bloino, N. Tasinato +1 more
2022Journal of Physical Chemistry A26 citations Open access
Semantic Scholar
Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality
M. Martino, Andrea Salvadori, F. Lazzari, L. Paoloni +4 more
2020Journal of Computational Chemistry26 citations Open access
Semantic Scholar
Intersystem crossing in the entrance channel of the reaction of O(3P) with pyridine.
P. Recio, S. Alessandrini, Gianmarco Vanuzzo, Giacomo Pannacci +9 more
2022Nature Chemistry25 citations Open access
Semantic Scholar
Molecular Perception for Visualization and Computation: The Proxima Library
F. Lazzari, Andrea Salvadori, G. Mancini, V. Barone
2020Journal of Chemical Information and Modeling25 citations Open access
Semantic Scholar
The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case
Carmen Baiano, Jacopo Lupi, N. Tasinato, C. Puzzarini +1 more
2020Molecules25 citations Open access
Semantic Scholar
Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach
V. Barone, Giorgia Ceselin, F. Lazzari, N. Tasinato
2023Journal of Physical Chemistry A24 citations Open access
Semantic Scholar
High Water Density at Non-Ice-Binding Surfaces Contributes to the Hyperactivity of Antifreeze Proteins
A. Biswas, V. Barone, I. Daidone
2021Journal of Physical Chemistry Letters24 citations Open access
Semantic Scholar
The challenging playground of astrochemistry: an integrated rotational spectroscopy - quantum chemistry strategy.
C. Puzzarini, V. Barone
2020Physical Chemistry, Chemical Physics - PCCP24 citations Open access
Semantic Scholar
Integration of Quantum Chemistry, Statistical Mechanics, and Artificial Intelligence for Computational Spectroscopy: The UV–Vis Spectrum of TEMPO Radical in Different Solvents
E. Falbo, Marco Fusè, F. Lazzari, G. Mancini +1 more
2022Journal of Chemical Theory and Computation23 citations Open access
Semantic Scholar
DFT Meets Wave-Function Composite Methods for Characterizing Cytosine Tautomers in the Gas Phase
V. Barone
2023Journal of Chemical Theory and Computation21 citations Open access
Semantic Scholar
Accurate Structures and Spectroscopic Parameters of Guanine Tautomers in the Gas Phase by the Pisa Conventional and Explicitly Correlated Composite Schemes (PCS and PCS-F12)
V. Barone, Silvia Di Grande, F. Lazzari, M. Mendolicchio
2023Journal of Physical Chemistry A19 citations Open access
Semantic Scholar
Gas-Phase Computational Spectroscopy: The Challenge of the Molecular Bricks of Life.
V. Barone, C. Puzzarini
2022Annual review of physical chemistry (Print)19 citations Open access
Semantic Scholar
Exploring the Maze of Cycloserine Conformers in the Gas Phase Guided by Microwave Spectroscopy and Quantum Chemistry.
E. Alonso, Marco Fusè, I. Léon, C. Puzzarini +2 more
2021Journal of Physical Chemistry A19 citations Open access
Semantic Scholar
The Quest for a Plausible Formation Route of Formyl Cyanide in the Interstellar Medium: a State-of-the-art Quantum-chemical and Kinetic Approach
F. Tonolo, Jacopo Lupi, C. Puzzarini, V. Barone
2020Astrophysical Journal19 citations Open access
Semantic Scholar
Stacked but not Stuck: Unveiling the Role of π→π* Interactions with the Help of the Benzofuran–Formaldehyde Complex
Xiaolong Li, L. Spada, S. Alessandrini, Yang Zheng +5 more
2021Angewandte Chemie18 citations Open access
Semantic Scholar
Exploring the Maze of C2N2H5 Radicals and Their Fragments in the Interstellar Medium with the Help of Quantum-Chemical Computations
Zoi Salta, N. Tasinato, Jacopo Lupi, R. Boussessi +3 more
202018 citations Open access
Semantic Scholar
The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study
Sara Del Galdo, Marco Fusè, V. Barone
2020Journal of Chemical Theory and Computation17 citations Open access
Semantic Scholar
Sextic centrifugal distortion constants: interplay of density functional and basis set for accurate yet feasible computations
R. Boussessi, N. Tasinato, Andrea Pietropolli-Charmet, P. Stoppa +1 more
202017 citations
Semantic Scholar
Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation
M. Melosso, Alessio Melli, L. Spada, Yang Zheng +8 more
2020Journal of Physical Chemistry A16 citations Open access
Semantic Scholar
Accurate Structures and Spectroscopic Parameters of Phenylalanine and Tyrosine in the Gas Phase: A Joint Venture of DFT and Composite Wave-Function Methods
V. Barone, Marco Fusè
2023Journal of Physical Chemistry A15 citations Open access
Semantic Scholar
Gliding on Ice in Search of Accurate and Cost-Effective Computational Methods for Astrochemistry on Grains: The Puzzling Case of the HCN Isomerization
Carmen Baiano, Jacopo Lupi, V. Barone, N. Tasinato
2022Journal of Chemical Theory and Computation15 citations Open access
Semantic Scholar
Looking for the Elusive Imine Tautomer of Creatinine: Different States of Aggregation Studied by Quantum Chemistry and Molecular Spectroscopy
I. Léon, N. Tasinato, L. Spada, E. Alonso +5 more
2021ChemPlusChem15 citations Open access
Semantic Scholar
The challenging equilibrium structure of HSSH: Another success of the rotational spectroscopy / quantum chemistry synergism
He-Xu Ye, M. Mendolicchio, H. Kruse, C. Puzzarini +2 more
202015 citations Open access
Semantic Scholar
1,2-Disubstituted Planar Chiral Ferrocene Derivatives from Sulfonamide-Directed ortho-Lithiation: Synthesis, Absolute Configuration, and Chiroptical Properties
Martin A Ravutsov, G. Dobrikov, M. Dangalov, R. Nikolova +7 more
202114 citations
Semantic Scholar
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks
V. Barone, Silvia Di Grande, C. Puzzarini
2023Molecules13 citations Open access
Semantic Scholar
Fast exploration of Potential Energy Surfaces with a joint venture of Quantum Chemistry, Evolutionary Algorithms and Unsupervised Learning
G. Mancini, Marco Fusè, F. Lazzari, V. Barone
2022Digital Discovery13 citations Open access
Semantic Scholar
Gas-Phase Formation and Isomerization Reactions of Cyanoacetaldehyde, a Prebiotic Molecule of Astrochemical Interest
B. Ballotta, Surajit Nandi, V. Barone, S. Rampino
202113 citations Open access
Semantic Scholar
Metallocenes and Beyond for Propene Polymerization: Energy Decomposition of Density Functional Computations Unravels the Different Interplay of Stereoelectronic Effects
Alessandra Cicolella, Eugenio Romano, V. Barone, C. De Rosa +1 more
2022Organometallics12 citations Open access
Semantic Scholar

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