Vincenzo Barone (V Barone)

Scopus Author ID Loop profile ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 110

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. A

Molecules (Basel, Switzerland)

Physical chemistry chemical physics : PCCP

Scuola Normale Superiore

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Scuola Normale Superiore

Italy

Full professor

Publications

Marco Mendolicchio, Vincenzo Barone
Unbiased Comparison between Theoretical and Experimental Molecular Structures and Properties: Toward an Accurate Reduced-Cost Evaluation of Vibrational Contributions. Journal of chemical theory and computation (2024)
Zoi Salta, Oscar N Ventura, Nadjib Rais, Nicola Tasinato, Vincenzo Barone
A new chapter in the never ending story of cycloadditions: The puzzling case of SO 2 and acetylene. Journal of computational chemistry (2024)
Silvia Di Grande, Vincenzo Barone
Toward Accurate Quantum Chemical Methods for Molecules of Increasing Dimension: The New Family of Pisa Composite Schemes. The journal of physical chemistry. A 128 (24) (2024)
Zoi Salta, Oscar N Ventura, Nadjib Rais, Nicola Tasinato, Vincenzo Barone
A new chapter in the never ending story of cycloadditions: The puzzling case of SO 2 and acetylene. Journal of computational chemistry 45 (18) (2024)
Silvia Alessandrini, Mattia Melosso, Luca Bizzocchi, Vincenzo Barone, Cristina Puzzarini
The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species. The journal of physical chemistry. A 128 (29) (2024)
Eugenio Romano, Vincenzo Barone, Peter H M Budzelaar, Claudio De Rosa, Giovanni Talarico
Revisiting Stereoselective Propene Polymerization Mechanisms: Insights through the Activation Strain Model. Chemistry, an Asian journal 19 (9) (2024)
Federico Lazzari, Marco Mendolicchio, Vincenzo Barone
Accurate Geometries of Large Molecules by Integration of the Pisa Composite Scheme and the Templating Synthon Approach. The journal of physical chemistry. A 128 (7) (2024)
Silvia Di Grande, Vincenzo Barone
Toward Accurate Quantum Chemical Methods for Molecules of Increasing Dimension: The New Family of Pisa Composite Schemes. The journal of physical chemistry. A (2024)
Marco Mendolicchio, Vincenzo Barone
Unbiased Comparison between Theoretical and Experimental Molecular Structures and Properties: Toward an Accurate Reduced-Cost Evaluation of Vibrational Contributions. Journal of chemical theory and computation 20 (7) (2024)
Marco Mendolicchio, Vincenzo Barone
Accurate Vibrational and Ro-Vibrational Contributions to the Properties of Large Molecules by a New Engine Employing Curvilinear Internal Coordinates and Vibrational Perturbation Theory to Second Order. Journal of chemical theory and computation (2024)
Zoi Salta, Oscar N Ventura, Nadjib Rais, Nicola Tasinato, Vincenzo Barone
A new chapter in the never ending story of cycloadditions: The puzzling case of SO 2 and acetylene. Journal of computational chemistry 45 (18) (2024)
Silvia Alessandrini, Mattia Melosso, Luca Bizzocchi, Vincenzo Barone, Cristina Puzzarini
The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species. The journal of physical chemistry. A (2024)
Luigi Crisci, Vincenzo Barone
Reconciling Accuracy and Feasibility for Barrierless Reaction Steps by the PCS/DDCI/MC-PDFT Protocol: Methane and Ethylene Dissociations as Case Studies. Journal of chemical theory and computation (2024)
Lina Uribe, Silvia Di Grande, Luigi Crisci, Federico Lazzari, Marco Mendolicchio, Vincenzo Barone
Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol. The journal of physical chemistry. A 128 (13) (2024)
Federico Lazzari, Marco Mendolicchio, Vincenzo Barone
Accurate Geometries of Large Molecules by Integration of the Pisa Composite Scheme and the Templating Synthon Approach. The journal of physical chemistry. A (2024)
Silvia Alessandrini, Mattia Melosso, Luca Bizzocchi, Vincenzo Barone, Cristina Puzzarini
The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species. The journal of physical chemistry. A 128 (29) (2024)
Eugenio Romano, Vincenzo Barone, Peter H M Budzelaar, Claudio De Rosa, Giovanni Talarico
Revisiting Stereoselective Propene Polymerization Mechanisms: Insights through the Activation Strain Model. Chemistry, an Asian journal (2024)
Lina Uribe, Silvia Di Grande, Luigi Crisci, Federico Lazzari, Marco Mendolicchio, Vincenzo Barone
Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol. The journal of physical chemistry. A 128 (13) (2024)
Vincenzo Barone
Quantum chemistry meets high-resolution spectroscopy for characterizing the molecular bricks of life in the gas-phase. Physical chemistry chemical physics : PCCP 26 (7) (2024)
Lina Uribe, Silvia Di Grande, Luigi Crisci, Federico Lazzari, Marco Mendolicchio, Vincenzo Barone
Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol. The journal of physical chemistry. A (2024)
Vincenzo Barone
Accurate structures and spectroscopic parameters of α,α-dialkylated α-amino acids in the gas-phase: a joint venture of DFT and wave-function composite methods. Physical chemistry chemical physics : PCCP (2023)
Vincenzo Barone, Silvia Di Grande, Federico Lazzari, Marco Mendolicchio
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). The journal of physical chemistry. A (2023)
Mattia Melosso, Silvia Alessandrini, Lorenzo Spada, Alessio Melli, Xiujuan Wang, Yang Zheng, Chunguo Duan, Jiayi Li, Weiping Du, Qian Gou, Luca Bizzocchi, Luca Dore, Vincenzo Barone, Cristina Puzzarini
Rotational spectra and semi-experimental structures of furonitrile and its water cluster. Physical chemistry chemical physics : PCCP (2023)
Vincenzo Barone, Marco Fusè, Federico Lazzari, Giordano Mancini
Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: A Joint Venture of Machine Learning, Quantum Chemistry, and Rotational Spectroscopy. Journal of chemical theory and computation (2023)
Vincenzo Barone, Giorgia Ceselin, Federico Lazzari, Nicola Tasinato
Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach. The journal of physical chemistry. A (2023)
Vincenzo Barone
Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods. The journal of physical chemistry letters (2023)
Vincenzo Barone, Silvia Di Grande, Cristina Puzzarini
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks. Molecules (Basel, Switzerland) 28 (2) (2023)
Vincenzo Barone, Marco Fusè
Accurate Structures and Spectroscopic Parameters of Phenylalanine and Tyrosine in the Gas Phase: A Joint Venture of DFT and Composite Wave-Function Methods. The journal of physical chemistry. A (2023)
Vincenzo Barone
DFT Meets Wave-Function Composite Methods for Characterizing Cytosine Tautomers in the Gas Phase. Journal of chemical theory and computation (2023)
Vincenzo Barone
Quantum chemistry meets high-resolution spectroscopy for characterizing the molecular bricks of life in the gas-phase. Physical chemistry chemical physics : PCCP (2023)
Vincenzo Barone, Lina Marcela Uribe Grajales, Silvia Di Grande, Federico Lazzari, Marco Mendolicchio
DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline. The journal of physical chemistry. A (2023)
Luigi Crisci, Silvia Di Grande, Carlo Cavallotti, Vincenzo Barone
Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps. Journal of chemical theory and computation (2023)
Vincenzo Barone, Marco Fusè, Federico Lazzari, Giordano Mancini
Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: A Joint Venture of Machine Learning, Quantum Chemistry, and Rotational Spectroscopy. Journal of chemical theory and computation 19 (4) (2023)
Vincenzo Barone, Silvia Di Grande, Cristina Puzzarini
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks. Molecules (Basel, Switzerland) 28 (2) (2023)
Vincenzo Barone, Luigi Crisci, Silvia Di Grande
Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS). Journal of chemical theory and computation (2023)
Vincenzo Barone, Federico Lazzari
Hunting for Complex Organic Molecules in the Interstellar Medium: The Role of Accurate Low-Cost Theoretical Geometries and Rotational Constants. The journal of physical chemistry. A (2023)
Vincenzo Barone, Silvia Di Grande, Cristina Puzzarini
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks. Molecules (Basel, Switzerland) 28 (2) (2023)
Vincenzo Barone, Silvia Di Grande, Cristina Puzzarini
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks. Molecules (Basel, Switzerland) 28 (2) (2023)
Vincenzo Barone, M Fusè, R Aguado, Simone Potenti, I León, Elena R Alonso, Santiago Mata, Federico Lazzari, Giordano Mancini, Lorenzo Spada, Andrea Gualandi, Pier Giorgio Cozzi, Cristina Puzzarini, José Luis Alonso
Bringing Machine-Learning Enhanced Quantum Chemistry and Microwave Spectroscopy to Conformational Landscape Exploration: the Paradigmatic Case of 4-Fluoro-Threonine. Chemistry (Weinheim an der Bergstrasse, Germany) (2023)
Bernardo Ballotta, Emilio Martínez-Núñez, Sergio Rampino, Vincenzo Barone
New prebiotic molecules in the interstellar medium from the reaction between vinyl alcohol and CN radicals: unsupervised reaction mechanism discovery, accurate electronic structure calculations and kinetic simulations. Physical chemistry chemical physics : PCCP (2023)
Vincenzo Barone, Marco Fusè, Federico Lazzari, Giordano Mancini
Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: A Joint Venture of Machine Learning, Quantum Chemistry, and Rotational Spectroscopy. Journal of chemical theory and computation 19 (4) (2023)
Vincenzo Barone, Silvia Di Grande, Cristina Puzzarini
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks. Molecules (Basel, Switzerland) 28 (2) (2023)
Vincenzo Barone, Jacopo Lupi, Zoi Salta, Nicola Tasinato
Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry. Journal of chemical theory and computation (2023)
Vincenzo Barone, Marco Fusè, Federico Lazzari, Giordano Mancini
Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: A Joint Venture of Machine Learning, Quantum Chemistry, and Rotational Spectroscopy. Journal of chemical theory and computation 19 (4) (2023)
Silvia Di Grande, Mihály Kállay, Vincenzo Barone
Accurate thermochemistry at affordable cost by means of an improved version of the JunChS-F12 model chemistry. Journal of computational chemistry (2023)
Vincenzo Barone
Autobiography of Vincenzo Barone. The journal of physical chemistry. A 126 (49) (2022)
Giorgia Ceselin, Zoi Salta, Julien Bloino, Nicola Tasinato, Vincenzo Barone
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection. The journal of physical chemistry. A 126 (15) (2022)
Pedro Recio, Silvia Alessandrini, Gianmarco Vanuzzo, Giacomo Pannacci, Alberto Baggioli, Demian Marchione, Adriana Caracciolo, Vanessa J Murray, Piergiorgio Casavecchia, Nadia Balucani, Carlo Cavallotti, Cristina Puzzarini, Vincenzo Barone
Intersystem crossing in the entrance channel of the reaction of O( 3 P) with pyridine. Nature chemistry (2022)
Carmen Baiano, Jacopo Lupi, Vincenzo Barone, Nicola Tasinato
Gliding on Ice in Search of Accurate and Cost-Effective Computational Methods for Astrochemistry on Grains: The Puzzling Case of the HCN Isomerization. Journal of chemical theory and computation 18 (5) (2022)
Vincenzo Barone, Ivan Carnimeo, Giordano Mancini, Marco Pagliai
Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in Solution. ACS omega 7 (15) (2022)
Emanuele Falbo, Marco Fusè, Federico Lazzari, Giordano Mancini, Vincenzo Barone
Integration of Quantum Chemistry, Statistical Mechanics, and Artificial Intelligence for Computational Spectroscopy: The UV-Vis Spectrum of TEMPO Radical in Different Solvents. Journal of chemical theory and computation 18 (10) (2022)
Andrea Catte, Akash Deep Biswas, Giordano Mancini, Vincenzo Barone
L-DOPA and Droxidopa: From Force Field Development to Molecular Docking into Human β 2 -Adrenergic Receptor. Life (Basel, Switzerland) 12 (9) (2022)
Iker Léon, Marco Fusè, Elena R Alonso, Santiago Mata, Giordano Mancini, Cristina Puzzarini, José Luis Alonso, Vincenzo Barone
Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry, and artificial intelligence: The puzzling case of homocysteine. The Journal of chemical physics 157 (7) (2022)
Giordano Mancini, Marco Fusè, Filippo Lipparini, Michele Nottoli, Giovanni Scalmani, Vincenzo Barone
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters. Journal of chemical theory and computation 18 (4) (2022)
Andrew M Wibowo-Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank de Proft, John F Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Soumen Ghosh, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Timothy Gould, Stefan Grimme, Oleg V Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik I Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesołowski, Xin Xu, Weitao Yang
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Zoi Salta, Mauricio Vega-Teijido, Aline Katz, Nicola Tasinato, Vincenzo Barone, Oscar N Ventura
Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH 2 SCH 2 ) to ethylene and acetylene. A comparison with (valence) isoelectronic O 3 , SO 2 , CH 2 OO and CH 2 SO. Journal of computational chemistry 43 (21) (2022)
Alessio Melli, Mattia Melosso, Kevin G Lengsfeld, Luca Bizzocchi, Víctor M Rivilla, Luca Dore, Vincenzo Barone, Jens-Uwe Grabow, Cristina Puzzarini
Spectroscopic Characterization of 3-Aminoisoxazole, a Prebiotic Precursor of Ribonucleotides. Molecules (Basel, Switzerland) 27 (10) (2022)
Mattia Melosso, Luca Bizzocchi, Houda Gazzeh, Francesca Tonolo, Jean-Claude Guillemin, Silvia Alessandrini, Víctor M Rivilla, Luca Dore, Vincenzo Barone, Cristina Puzzarini
Gas-phase identification of ( Z )-1,2-ethenediol, a key prebiotic intermediate in the formose reaction. Chemical communications (Cambridge, England) 58 (16) (2022)
Marco Mendolicchio, Julien Bloino, Vincenzo Barone
Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates. Journal of chemical theory and computation (2022)
Gianluca Del Frate, Marina Macchiagodena, Muhammad Jan Akhunzada, Francesca D'Autilia, Andrea Catte, Nicholus Bhattacharjee, Vincenzo Barone, Francesco Cardarelli, Giuseppe Brancato
Probing Liquid-Ordered and Disordered Phases in Lipid Model Membranes: A Combined Theoretical and Spectroscopic Study of a Fluorescent Molecular Rotor. The journal of physical chemistry. B 126 (2) (2022)
Alessio Melli, Francesca Tonolo, Vincenzo Barone, Cristina Puzzarini
Extending the Applicability of the Semi-experimental Approach by Means of "Template Molecule" and "Linear Regression" Models on Top of DFT Computations. The journal of physical chemistry. A 125 (45) (2021)
Vincenzo Barone, Marco Fusè, Sandra Mónica Vieira Pinto, Nicola Tasinato
A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond. Molecules (Basel, Switzerland) 26 (23) (2021)
Nuno Barbosa, Marco Pagliai, Sourab Sinha, Vincenzo Barone, Dario Alfè, Giuseppe Brancato
Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case. The journal of physical chemistry. A 125 (48) (2021)
Giorgia Ceselin, Vincenzo Barone, Nicola Tasinato
Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry. Journal of chemical theory and computation 17 (11) (2021)
Iker Léon, Nicola Tasinato, Lorenzo Spada, Elena R Alonso, Santiago Mata, Alice Balbi, Cristina Puzzarini, José Luis Alonso, Vincenzo Barone
Looking for the Elusive Imine Tautomer of Creatinine: Different States of Aggregation Studied by Quantum Chemistry and Molecular Spectroscopy. ChemPlusChem 86 (10) (2021)
Sandra Mónica Vieira Pinto, Nicola Tasinato, Vincenzo Barone, Laura Zanetti-Polzi, Isabella Daidone
A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures. The Journal of chemical physics 154 (8) (2021)
Zoi Salta, Marc E Segovia, Aline Katz, Nicola Tasinato, Vincenzo Barone, Oscar N Ventura
Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface: The Metastable Thione S-Methylide Isomer. The Journal of organic chemistry 86 (3) (2021)
Jacopo Lupi, Silvia Alessandrini, Cristina Puzzarini, Vincenzo Barone
junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes. Journal of chemical theory and computation 17 (11) (2021)
Vincenzo Barone, Jacopo Lupi, Zoi Salta, Nicola Tasinato
Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates. Journal of chemical theory and computation 17 (8) (2021)
Elena R Alonso, Marco Fusè, Iker León, Cristina Puzzarini, José Luis Alonso, Vincenzo Barone
Exploring the Maze of Cycloserine Conformers in the Gas Phase Guided by Microwave Spectroscopy and Quantum Chemistry. The journal of physical chemistry. A 125 (10) (2021)
Akash Deep Biswas, Vincenzo Barone, Isabella Daidone
High Water Density at Non-Ice-Binding Surfaces Contributes to the Hyperactivity of Antifreeze Proteins. The journal of physical chemistry letters 12 (36) (2021)
Marco Mendolicchio, Julien Bloino, Vincenzo Barone
General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups. Journal of chemical theory and computation 17 (7) (2021)
Simone Potenti, Lorenzo Spada, Marco Fusè, Giordano Mancini, Andrea Gualandi, Costanza Leonardi, Pier Giorgio Cozzi, Cristina Puzzarini, Vincenzo Barone
4-Fluoro-Threonine: From Diastereoselective Synthesis to pH-Dependent Conformational Equilibrium in Aqueous Solution. ACS omega 6 (20) (2021)
Xiaolong Li, Lorenzo Spada, Silvia Alessandrini, Yang Zheng, Kevin Gregor Lengsfeld, Jens-Uwe Grabow, Gang Feng, Cristina Puzzarini, Vincenzo Barone
Stacked but not Stuck: Unveiling the Role of π→π* Interactions with the Help of the Benzofuran-Formaldehyde Complex. Angewandte Chemie (International ed. in English) (2021)
Alessio Melli, Vincenzo Barone, Cristina Puzzarini
Unveiling Bifunctional Hydrogen Bonding with the Help of Quantum Chemistry: The Imidazole-Water Adduct as Test Case. The journal of physical chemistry. A 125 (14) (2021)
Silvia Alessandrini, Vincenzo Barone, Cristina Puzzarini
Extension of the "Cheap" Composite Approach to Noncovalent Interactions: The jun-ChS Scheme. Journal of chemical theory and computation 16 (2) (2020)
Lorenzo Paoloni, Marco Fusè, Alberto Baiardi, Vincenzo Barone
Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds. Journal of chemical theory and computation 16 (8) (2020)
Carmen Baiano, Jacopo Lupi, Nicola Tasinato, Cristina Puzzarini, Vincenzo Barone
The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case. Molecules (Basel, Switzerland) 25 (12) (2020)
Juncheng Lei, Silvia Alessandrini, Junhua Chen, Yang Zheng, Lorenzo Spada, Qian Gou, Cristina Puzzarini, Vincenzo Barone
Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex. Molecules (Basel, Switzerland) 25 (21) (2020)
Simone Potenti, Lorenzo Paoloni, Surajit Nandi, Marco Fusè, Vincenzo Barone, Sergio Rampino
Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis. Physical chemistry chemical physics : PCCP 22 (36) (2020)
Lorenzo Paoloni, Giuseppe Mazzeo, Giovanna Longhi, Sergio Abbate, Marco Fusè, Julien Bloino, Vincenzo Barone
Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol. The journal of physical chemistry. A 124 (5) (2020)
Sandra Mónica Vieira Pinto, Nicola Tasinato, Vincenzo Barone, Andrea Amadei, Laura Zanetti-Polzi, Isabella Daidone
Modeling amino-acid side chain infrared spectra: the case of carboxylic residues. Physical chemistry chemical physics : PCCP 22 (5) (2020)
Mattia Melosso, Alessio Melli, Lorenzo Spada, Yang Zheng, Junhua Chen, Meng Li, Tao Lu, Gang Feng, Qian Gou, Luca Dore, Vincenzo Barone, Cristina Puzzarini
Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation. The journal of physical chemistry. A 124 (7) (2020)
Zoi Salta, Agnie M Kosmas, Marc E Segovia, Martina Kieninger, Nicola Tasinato, Vincenzo Barone, Oscar N Ventura
Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The "Hidden" Routes to Cresols and Benzaldehyde. The journal of physical chemistry. A 124 (28) (2020)
Marta Martino, Andrea Salvadori, Federico Lazzari, Lorenzo Paoloni, Surajit Nandi, Giordano Mancini, Vincenzo Barone, Sergio Rampino
Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality. Journal of computational chemistry 41 (13) (2020)
Fan Xie, Marco Fusè, Arsh S Hazrah, Wolfgang Jäger, Vincenzo Barone, Yunjie Xu
Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer. Angewandte Chemie (International ed. in English) 59 (50) (2020)
Giordano Mancini, Sara Del Galdo, Balasubramanian Chandramouli, Marco Pagliai, Vincenzo Barone
Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics. Journal of chemical theory and computation 16 (9) (2020)
Sara Del Galdo, Marco Fusè, Vincenzo Barone
The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study. Journal of chemical theory and computation 16 (5) (2020)
Giordano Mancini, Marco Fusè, Federico Lazzari, Balasubramanian Chandramouli, Vincenzo Barone
Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm. The Journal of chemical physics 153 (12) (2020)
Federico Lazzari, Andrea Salvadori, Giordano Mancini, Vincenzo Barone
Molecular Perception for Visualization and Computation: The Proxima Library. Journal of chemical information and modeling 60 (6) (2020)
Jacopo Lupi, Cristina Puzzarini, Carlo Cavallotti, Vincenzo Barone
State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System. Journal of chemical theory and computation 16 (8) (2020)
Tommaso Giovannini, Piero Lafiosca, Balasubramanian Chandramouli, Vincenzo Barone, Chiara Cappelli
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects. The Journal of chemical physics 150 (12) (2019)
Zoi Salta, Agnie M Kosmas, Oscar N Ventura, Vincenzo Barone
Computational Evidence Suggests That 1-Chloroethanol May Be an Intermediate in the Thermal Decomposition of 2-Chloroethanol into Acetaldehyde and HCl. The journal of physical chemistry. A 123 (10) (2019)
Juan Wang, Lorenzo Spada, Junhua Chen, Shuang Gao, Silvia Alessandrini, Gang Feng, Cristina Puzzarini, Qian Gou, Jens-Uwe Grabow, Vincenzo Barone
The Unexplored World of Cycloalkene-Water Complexes: Primary and Assisting Interactions Unraveled by Experimental and Computational Spectroscopy. Angewandte Chemie (International ed. in English) 58 (39) (2019)
Laura Zanetti-Polzi, Akash Deep Biswas, Sara Del Galdo, Vincenzo Barone, Isabella Daidone
Hydration Shell of Antifreeze Proteins: Unveiling the Role of Non-Ice-Binding Surfaces. The journal of physical chemistry. B 123 (30) (2019)
Cristina Puzzarini, Julien Bloino, Nicola Tasinato, Vincenzo Barone
Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy. Chemical reviews 119 (13) (2019)
Sara Del Galdo, Balasubramanian Chandramouli, Giordano Mancini, Vincenzo Barone
Assessment of Multi-Scale Approaches for Computing UV-Vis Spectra in Condensed Phases: Toward an Effective yet Reliable Integration of Variational and Perturbative QM/MM Approaches. Journal of chemical theory and computation 15 (5) (2019)
Marco Fusè, Giuseppe Mazzeo, Giovanna Longhi, Sergio Abbate, Marco Masi, Antonio Evidente, Cristina Puzzarini, Vincenzo Barone
Unbiased Determination of Absolute Configurations by vis-à-vis Comparison of Experimental and Simulated Spectra: The Challenging Case of Diplopyrone. The journal of physical chemistry. B 123 (43) (2019)
Marco d'Ischia, Paola Manini, Marco Moracci, Raffaele Saladino, Vincent Ball, Helmut Thissen, Richard A Evans, Cristina Puzzarini, Vincenzo Barone
Astrochemistry and Astrobiology: Materials Sciencein Wonderland? International journal of molecular sciences 20 (17) (2019)
Alberto Baiardi, Christopher J Stein, Vincenzo Barone, Markus Reiher
Optimization of highly excited matrix product states with an application to vibrational spectroscopy. The Journal of chemical physics 150 (9) (2019)

Vincenzo Barone.css-eqlu8i{font-size:small;padding-left:4px;} (V Barone)

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Vincenzo Barone (V Barone)