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Vincenzo Barone

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Full professor

Scuola Normale Superiore

Italy

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Professors in Italy Professors in Organic Chemistry Organic Chemistry professors in Italy

Recent Grants

Grant: Close

Development of a Research Environment for Advanced Modelling of Soft matter

Open Date: 2013-02-01

Close Date: 2018-01-31

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Collaborators (10)

Cristina Puzzarini

Professore Ordinario

University of Bologna

ITALY

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Giovanni TALARICO

Università degli Studi di Napoli Federico II

ITALY

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Mattia Melosso

Junior Assistant Professor

University of Bologna

ITALY

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Marco Mendolicchio

Scuola Normale Superiore

ITALY

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LUCA DORE

Professore associato

University of Bologna

ITALY

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Juan García de la Concepción

Profesor Contratado Doctor

Universidad de Extremadura

SPAIN

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Claudio De Rosa

University of Naples Federico II

ITALY

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Mihály Kállay

professor

Budapest University of Technology and Economics

HUNGARY

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Emilio Martinez-Nunez

Profesor catedrático

Universidade de Santiago de Compostela

SPAIN

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Zoi Salta

Research Associate

Scuola Normale Superiore

ITALY

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Vincenzo Barone

Research Interests

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Recent Grants

Articles (40)

Single-Water Microsolvation Promotes Proton Sharing in a Neutral Formic Acid–Ammonia Complex

One Conductor and One Score to Rule Them All: A Backend Agnostic Optimizer Employing Nonredundant Symmetrized Coordinates for Exploring Accuracy Ladders

A Continuous Transferable Core–Valence Geometry Correction

ORACLE: A Persistent Chemical State for Reproducible Molecular Workflows

Integrating Local and Normal Modes for Multilevel Vibrational Spectroscopy

Tetroses as a Unique Benchmark for Gas-Phase Carbohydrates: From Cyclic Aldoses to Open-Chain Ketoses

Oxygen-free sulfur–chlorine chains under Venus-relevant reducing conditions: Structures, vibrations, and electronic excitations from Cl2S to Cl2S4

Topology-dependent refinement of molecular structures and vibrational properties

Agreement Is Not Assignment: Dynamic Observables and the Limits of Structural Validation

ClSO4 in Venus sulfur–chlorine chemistry: Radical localization, vibrational signatures, and near-UV/visible spectrum

Multilevel Fragmentation and Boundary Corrections for Accurate Vibrational Spectra of Large Molecules

From Gas-Phase Spectra to Transferable Vitamin Building Blocks: Rotational and Infrared Benchmarks

Mode-Selective Dual-Level Vibrational Perturbation Theory Assisted by Machine Learning for Rotational and Vibrational Spectra of Benzoic Acid and Aspirin

From Localized to Delocalized OH···O Hydrogen Bonds: Benchmark of Hierarchical Quantum Chemical Methods against Rotational Spectroscopy

WMS-Rot: From quantum-chemical predictions to rotational spectral assignment and refinement

Tensor structure and transport of centrifugal distortion constants: A representation-independent framework connecting spectroscopy and quantum chemistry beyond the linear regime

A General Accuracy Ladder for Molecular Structures: From Bonds to Interaction-Driven, Transferable Building Blocks

From Energies to Structures: PNO-F12 Geometry Optimization of Large Molecules for Near-Spectroscopic Accuracy

A missing oxidation node in chlorine–sulfur chemical networks: Accurate spectroscopic signatures of Cl2S2O isomers

Accurate yet Affordable Molecular Structures: Rotational and Vibrational Spectroscopic Parameters of Substituted Aromatic Nitriles

Revisiting Stereoselective Propene Polymerization Mechanisms: Insights through the Activation Strain Model

Relevance of the P+O2 Reaction for PO Formation in Astrochemical Environments: Electronic Structure Calculations and Kinetic Simulations

Reconciling Accuracy and Feasibility for Barrierless Reaction Steps by the PCS/DDCI/MC-PDFT Protocol: Methane and Ethylene Dissociations as Case Studies

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

The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species

Accurate structures and rotational constants of bicyclic monoterpenes at DFT cost by means of the bond-corrected Pisa composite scheme (BPCS)

A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene

Toward Accurate Quantum Chemical Methods for Molecules of Increasing Dimension: The New Family of Pisa Composite Schemes

Unbiased Comparison between Theoretical and Experimental Molecular Structures and Properties: Toward an Accurate Reduced-Cost Evaluation of Vibrational Contributions

Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol

Toward the Detection of Cyanoketene in the Interstellar Medium: New Hints from Quantum Chemistry and Rotational Spectroscopy

Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry

DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline

PCS/Bonds and PCS0: Pick your molecule and get its accurate structure and ground state rotational constants at DFT cost

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)

DFT Meets Wave-Function Composite Methods for Characterizing Cytosine Tautomers in the Gas Phase

Competition between Abstraction and Addition Channels for the Reaction between the OH Radical and Vinyl Alcohol in the Interstellar Medium

Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods

Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry

Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach

Collaborators (10)

Cristina Puzzarini

Giovanni TALARICO

Mattia Melosso

Marco Mendolicchio

LUCA DORE

Juan García de la Concepción

Claudio De Rosa

Mihály Kállay

Emilio Martinez-Nunez

Zoi Salta

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