V. Barone

V. Barone, F. Bradamante, A. Mart́ın, 2019, Proceedings of XXVII International Workshop on Deep-Inelastic Scattering and Related Subjects — PoS(DIS2019).

Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone.

Yi Luo, V. Barone, Xian Zhao, 2009, The journal of physical chemistry. A.

SIDIS in the target fragmentation region: Polarized and transverse momentum dependent fracture functions

V. Barone, M. Anselmino, A. Kotzinian, 2011, 1102.4214.

Accessing transversity via J/ψ production in polarized p↑p̄↑ interactions

V. Barone, A. Drago, N. Nikolaev, 2004, hep-ph/0403114.

Tuning of structural and magnetic properties of nitronyl nitroxides by the environment. A combined experimental and computational study

V. Barone, C. Adamo, A. Matteo, 1999 .

Time‐dependent and time‐independent approaches for the computation of absorption spectra of Uracil derivatives in solution

V. Barone, R. Improta, F. Santoro, 2010 .

Ab initio prediction of the emission color in phosphorescent iridium(III) complexes for OLEDs.

V. Barone, F. De Angelis, F. Santoro, 2008, The journal of physical chemistry. B.

Accurate steady-state and zero-time fluorescence spectra of large molecules in solution by a first-principle computational method.

V. Barone, R. Improta, F. Santoro, 2007, The journal of physical chemistry. B.

Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution.

V. Barone, R. Improta, F. Santoro, 2007, The Journal of chemical physics.

Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water.

V. Barone, R. Improta, T. Gustavsson, 2006, Journal of the American Chemical Society.

Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water.

V. Barone, R. Improta, D. Markovitsi, 2006, The journal of physical chemistry. B.

Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: a TD-DFT quantum mechanical study.

V. Barone, R. Improta, 2004, Journal of the American Chemical Society.

Azimuthal asymmetries in unpolarized Drell-Yan processes and the Boer-Mulders distributions of antiquarks

V. Barone, A. Prokudin, S. Melis, 2010, 1009.3423.

Macroinorganics. 7. Property structure relationships for polymeric bases whose monomeric units behave independently toward protonation

V. Barone, R. Barbucci, M. Casolaro, 1981 .

Accurate density functional calculations of near-edge x-ray and optical absorption spectra of liquid water using nonperiodic boundary conditions: the role of self-interaction and long-range effects.

V. Barone, N. Rega, G. Brancato, 2008, Physical review letters.

Interplay of stereo-electronic, environmental, and dynamical effects in determining the EPR parameters of aromatic spin-probes: INDCO as a test case.

V. Barone, P. Cimino, A. Pedone, 2010, Physical chemistry chemical physics : PCCP.

Lack of visible chromophore development in the pulse radiolysis oxidation of 5,6-dihydroxyindole-2-carboxylic acid oligomers: DFT investigation and implications for eumelanin absorption properties.

V. Barone, E. Land, A. Napolitano, 2009, The Journal of organic chemistry.

On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: the anisole-ammonia 1:1 complex.

V. Barone, Michele Pavone, M. Biczysko, 2007, The Journal of chemical physics.

N atoms recombination on a silica surface: A global theoretical approach

V. Barone, N. Sanna, M. Cacciatore, 2006 .

Theoretical investigation into the influence of conformational equilibria on the water-exchange process in magnetic resonance imaging contrast agents

V. Barone, G. Moro, R. Muller, 2004 .

Antitumor agents. 2. Synthesis, structure-activity relationships, and biological evaluation of substituted 5H-pyridophenoxazin-5-ones with potent antiproliferative activity.

V. Barone, E. Novellino, A. Lavecchia, 2002, Journal of medicinal chemistry.

Periodic DFT modeling of bulk and surface properties of MgCl2.

V. Barone, C. Zicovich-Wilson, M. Causà, 2009, Physical chemistry chemical physics : PCCP.

Electrostatic effects on cluster simulation of ionic crystals and surfaces

V. Barone, M. Causà, M. Stener, 2008 .

Theoretical investigation of the torsional potential of 2,2′-bipyrimidine

V. Barone, P. Cristinziano, 1993 .

Non-empirical cluster-model study of the relaxation of (111) surfaces of C, Si, Ge

V. Barone, N. Russo, M. Toscano, 1990 .

Conformational behaviour of non‐fused biheterocycles. Part XV. Isomeric phenylisoxazoles

V. Barone, N. Russo, M. Toscano, 1988 .

A theoretical study of the nitrogen-graphite system

V. Barone, N. Russo, F. Illas, 1986 .

Quantum-mechanical study of the chemisorption of atomic and molecular oxygen on graphite clusters

V. Barone, N. Russo, F. Illas, 1986 .

A non-empirical and HAM/3 study of the geometry, conformational behaviour and electronic structure of isomeric vinylpyridines

V. Barone, N. Russo, G. Abbate, 1984 .

An ab initio reinvestigation of the geometric and electronic structure of boron trioxide

V. Barone, N. Russo, F. Lelj, 1981 .

Vapochromic Behaviour of Polycarbonate Films Doped with a Luminescent Molecular Rotor.

V. Barone, G. Bottari, A. Pucci, 2016, Polymers for advanced technologies.

Adsorption sites and relative stabilities of the 3 × 1 and √3 phases of Ag on Si(111)

V. Barone, G. Re, G. Lay, 1980 .

Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation.

I. Cacelli, G. Prampolini, V. Barone, 2009, The Journal of chemical physics.

Reaction between quinone and thiazolidine. A study on the formation mechanism of new antiproliferative quinolindiones

V. Barone, E. Novellino, A. Lavecchia, 2004 .

Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Organic Molecular Magnets: Bis(imino)nitroxide

V. Barone, A. Matteo, A. Bencini, 1997 .

4-Fluoro-Threonine: From Diastereoselective Synthesis to pH-Dependent Conformational Equilibrium in Aqueous Solution

V. Barone, G. Mancini, C. Puzzarini, 2021, ACS omega.

Gaussian 09W, revision A. 02

Giovanni Scalmani, Vincenzo Barone, Benedetta Mennucci, 2009 .

TOWARD A GENERAL PROTOCOL FOR THE STUDY OF STATIC AND DYNAMIC PROPERTIES OF HYDROGEN-BONDED SYSTEMS

V. Barone, C. Adamo, 1997 .

Transverse-spin and transverse-momentum effects in high-energy processes

V. Barone, F. Bradamante, Anna Martin, 2010, 1011.0909.

Quark distribution functions in the color-dielectric model

V. Barone, A. Drago, 1993 .

Structure functions of bound nucleons: From the EMC effect to nuclear shadowing

V. Barone, M. Genovese, V. Barone, 1993 .

Validation of self-consistent hybrid approaches for the study of transition metal complexes. NiCO and CuCO as case studies

V. Barone, 1995 .

Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model

Giovanni Scalmani, Vincenzo Barone, Nadia Rega, 2003, J. Comput. Chem..

PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model

V. Barone, R. Improta, 2009 .

Experimental and theoretical approach to the electronic structure and the molecular conformation of azabiphenyls. Assymetric bipyridines

V. Barone, N. Russo, F. Lelj, 1985 .

Unraveling the role of entropy in tuning unimolecular vs. bimolecular reaction rates: The case of olefin polymerization catalyzed by transition metals

V. Barone, G. Talarico, L. Falivene, 2018, Molecular Catalysis.

Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes

Vincenzo Barone, Camille Latouche, Malgorzata Biczysko, 2015, Theoretical Chemistry Accounts.

Acid-base strength and acidochromism of some dimethylamino-azinium iodides. An integrated experimental and theoretical study.

V. Barone, C. Fortuna, F. Elisei, 2015, The journal of physical chemistry. A.

On the competition between weak O-H···F and C-H···F hydrogen bonds, in cooperation with C-H···O contacts, in the difluoromethane - tert-butyl alcohol cluster.

V. Barone, N. Tasinato, C. Puzzarini, 2017, Journal of molecular spectroscopy.

Steric control in Ziegler-Natta catalysts: An analysis of nonbonded interactions at model catalytic sites

V. Barone, G. Guerra, R. Fusco, 1982 .

Structures and spectroscopic characteristics of 5,6-dihydro-6-thymyl and 5,6-dihydro-5-thymyl radicals by an integrated quantum mechanical approach including electronic, vibrational, and solvent effects

V. Barone, J. Cadet, N. Rega, 1998 .

Observed and calculated 1H- and 13C-NMR chemical shifts of substituted 5H-pyrido[3,2-a]- and 5H-pyrido[2,3-a]phenoxazin-5-ones and of some 3H-phenoxazin-3-one derivatives.

V. Barone, M. Parrilli, O. Crescenzi, 2004, Organic & biomolecular chemistry.

Proton transfer in the ground and excited electronic states of [2,2′-bipyridyl]-3,3′-diol. A semiempirical study

V. Barone, C. Adamo, G. Milano, 1995 .

Intrinsic and Environmental Effects on Protomeric Equilibria in the Ground and Excited Electronic States of Biological Systems

V. Barone, C. Adamo, 1994 .

Protomeric equilibria in the ground and excited states of 2-pyridone. A semiempirical study including solvent effects

Vincenzo Barone, Carlo Adamo, V. Barone, 1993 .

A new definition of cavities for the computation of solvation free energies by the polarizable continuum model

Jacopo Tomasi, Vincenzo Barone, Maurizio Cossi, 1997 .

Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach.

I. Cacelli, G. Prampolini, V. Barone, 2011, Physical chemistry chemical physics : PCCP.

BALOO: A Fast and Versatile Code for Accurate Multireference Variational/Perturbative Calculations.

I. Cacelli, G. Prampolini, V. Barone, 2015, Journal of chemical theory and computation.

Intramolecular C-H--O interaction between lactam oxygen and N-alkyl protons.

V. Barone, I. Gomez-Monterrey, A. Bolognese, 2001, Journal of Molecular Graphics and Modelling.

Conformational behavior of azabiphenyls

V. Barone, N. Russo, F. Lelj, 1986 .

Relative ordering and spacing of n and .pi. levels in isomeric bipyrimidines. A theoretical and gas-phase UV photoelectron spectroscopic study

V. Barone, N. Russo, F. Lelj, 1982 .

Insoluble organic matter in chondrites: Archetypal melanin-like PAH-based multifunctionality at the origin of life?

V. Barone, R. Saladino, C. Puzzarini, 2021, Physics of life reviews.

A Journey from Thermally Tunable Synthesis to Spectroscopy of Phenylmethanimine in Gas Phase and Solution

V. Barone, S. Herbers, J. Grabow, 2020, Chemistry.

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

Giovanni Scalmani, Vincenzo Barone, Maurizio Cossi, 2002 .

Diels–Alder reactions: An assessment of quantum chemical procedures

Vincenzo Barone, V. Barone, Roger Arnaud, 1997 .

Study of prototypical Diels-Alder reactions by a hybrid density functional/Hartree-Fock approach

Vincenzo Barone, V. Barone, Roger Arnaud, 1996 .

Metallocenes and Beyond for Propene Polymerization: Energy Decomposition of Density Functional Computations Unravels the Different Interplay of Stereoelectronic Effects

V. Barone, G. Talarico, C. De Rosa, 2022, Organometallics.

General computational strategy to study polymerization reactions at aluminum-based catalysts

V. Barone, C. Adamo, G. Talarico, 2003 .

Conformational behavior of α,α‐dialkylated peptides

V. Barone, C. Pedone, A. Bavoso, 1985 .

Development and Validation of Effective Computational Strategies for the Study of Metal Nitroxide Complexes

V. Barone, A. Matteo, 1999 .

Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model.

V. Barone, C. Cappelli, J. Bloino, 2012, Journal of chemical theory and computation.

Red-hair-inspired chromogenic system based on a proton-switched dehydrogenative free-radical coupling.

Vincenzo Barone, Alessandra Napolitano, Riccardo Amorati, 2013, Organic letters.

High-Accuracy Vibrational Computations for Transition-Metal Complexes Including Anharmonic Corrections: Ferrocene, Ruthenocene, and Osmocene as Test Cases.

V. Barone, C. Latouche, D. Skouteris, 2014, Journal of chemical theory and computation.

Mechanistic insights into cobalt(ii/iii)-catalyzed C–H oxidation: a combined theoretical and experimental study

G. A. Petersson, T., R., 2015, Chemical science.

Vibronic coupling dominates the electronic circular dichroism of the benzene chromophore ¹L(b) band.

V. Barone, L. Di Bari, A. Rizzo, 2013, The Journal of organic chemistry.

Interplay of stereo-electronic, vibronic and environmental effects in tuning the chiroptical properties of an Ir(III) cyclometalated N-heterocyclic carbene.

V. Barone, J. Bloino, Marco Fusè, 2021, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

On the role of stereo-electronic effects in tuning the selectivity and rate of DNA alkylation by duocarmycins.

G. Bifulco, V. Barone, P. Cimino, 2006, Organic & biomolecular chemistry.

A theoretical study of the competition between ethylene insertion and chain transfer in cationic aluminum systems

V. Barone, C. Adamo, G. Talarico, 2000 .

Encapsulating Iodine and Copper into Copper(I) Clusters Stabilized by Dichalcogenolate Ligands: Stability, Structure, and Optical Properties.

V. Barone, C. Latouche, J. Saillard, 2017, Inorganic chemistry.

Density functional approach to the structures and EPR parameters of open shell systems. The case of fluorovinyl radicals

V. Barone, C. Adamo, N. Russo, 1993 .

Analysis of models for the Ziegler-Natta stereospecific polymerization on the basis of non-bonded interactions at the catalytic site—I. The Cossee model

V. Barone, G. Guerra, R. Fusco, 1979 .

Validation of self‐consistent hybrid density functionals for the study of structural and electronic characteristics of organic π radicals

Vincenzo Barone, Carlo Adamo, Alessandro Fortunelli, 1995 .

Computational Chemistry Meets Experiments for Explaining the Behavior of Bibenzyl: A Thermochemical and Spectroscopic (Infrared, Raman, and NMR) Investigation.

V. Barone, C. Latouche, 2014, Journal of chemical theory and computation.

Density functional calculations of magnetic exchange interactions in polynuclear transition metal complexes

Vincenzo Barone, Claude Daul, Piercarlo Fantucci, 1997 .

Macro-inorganics. Part 3. Chelation of copper(II) ion with some polymers having a poly(amido-amine) structure and their non-macromolecular models

V. Barone, R. Barbucci, P. Ferruti, 1980 .

Spin density in a nitronyl nitroxide free radical. Polarized neutron diffraction investigation and ab initio calculations

V. Barone, B. Delley, E. Ressouche, 1994 .

Conformational analysis of polypropylene chains bound to model catalytic sites

V. Barone, G. Guerra, P. Corradini, 1984 .

Steric control in the first step of the isospecific Ziegler-Natta polymerization of propene

V. Barone, G. Guerra, P. Corradini, 1982 .

Analysis of models for the ziegler-natta stereospecific polymerization on the basis of non-bonded interactions at the catalytic site—II: Edges, steps and reliefs on the surface of layered modifications of TiCl3

V. Barone, G. Guerra, R. Fusco, 1980 .

Nitration versus nitrosation chemistry of menthofuran: remarkable fragmentation and dimerization pathways and expeditious entry into dehydromenthofurolactone.

V. Barone, L. Verotta, M. Maffei, 2007, The Journal of organic chemistry.

Structure and hyperfine parameters of cyclopropyl and bicyclobutyl radicals from post‐Hartree–Fock computations

V. Barone, R. Subra, 1996 .

ESR features of the bicyclobutyl radical revisited. A counterintuitive ordering of short- and long-range isotropic hyperfine coupling constants

V. Barone, C. Adamo, A. Grand, 1995 .

Toward reliable adiabatic connection models free from adjustable parameters

Vincenzo Barone, Carlo Adamo, V. Barone, 1997 .

Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution

V. Barone, M. Cossi, N. Rega, 1996 .

Polarizable dielectric model of solvation with inclusion of charge penetration effects

Giovanni Scalmani, Vincenzo Barone, Maurizio Cossi, 2001 .

Colourless p-phenylene-spaced bis-azoles for luminescent concentrators

V. Barone, E. Fanizza, A. Pucci, 2016 .

Conformational behavior of α,α‐dialkylated peptides: Ab initio and empirical results for cyclopropylglycine

V. Barone, F. Fraternali, A. Rosa, 1988 .

An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets.

I. Cacelli, G. Prampolini, V. Barone, 2011, Journal of chemical theory and computation.

Computational molecular spectroscopy

Frank Neese, Vincenzo Barone, David C. Clary, 2021, Nature Reviews Methods Primers.

DFT description of the magnetic properties and electron localization in dinuclear di-mu-oxo-bridged manganese complexes.

V. Barone, F. Totti, D. Gatteschi, 2002, Chemistry.

A quantum mechanical study of TiCl3 alpha, beta and gamma crystal phases: geometry, electronic structure and magnetism.

V. Barone, M. Causà, V. Busico, 2009, Physical chemistry chemical physics : PCCP.

Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS‐Draw tool

Vincenzo Barone, Daniele Licari, Camille Latouche, 2015, J. Comput. Chem..

Formation of Phosphorus Monoxide (PO) in the Interstellar Medium: Insights from Quantum-chemical and Kinetic Calculations

V. Barone, I. Jim'enez-Serra, O. Roncero, 2021, The Astrophysical Journal.

Dual fluorescence through Kasha's rule breaking: an unconventional photomechanism for intracellular probe design.

V. Barone, G. Cerullo, F. Beltram, 2015, The journal of physical chemistry. B.

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model.

Jacopo Tomasi, Roberto Cammi, Giovanni Scalmani, 2006, The Journal of chemical physics.

Time-dependent density functional theory for molecules in liquid solutions

Vincenzo Barone, Maurizio Cossi, V. Barone, 2001 .

Conformation of pleionomers of .alpha.-aminoisobutyric acid

V. Barone, C. Toniolo, C. Pedone, 1985 .

Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity.

V. Barone, M. Biczysko, J. Bloino, 2015, The journal of physical chemistry. A.

A Theoretical Investigation of the Ground and Excited States of Selected Ru and Os Polypyridyl Molecular Dyes

Vincenzo Barone, Carlo Adamo, Jean-François Guillemoles, 2002 .

Structural versatility of peptides from Cα,α‐dialkylated glycines. II. An IR absorption and 1H‐nmr study of homo‐oligopeptides from Cα,α‐diethylglycine

V. Barone, C. Toniolo, K. Kaczmarek, 1988 .

Structural versatility of peptides from Cα,α‐dialkylated glycines. I. A conformational energy computation and x‐ray diffraction study of homo‐peptides from Cα,α‐diethylglycine

V. Barone, C. Toniolo, K. Kaczmarek, 1988 .

Chain length, temperature and solvent effects on the structural properties of α-aminoisobutyric acid homooligopeptides.

V. Barone, Balasubramanian Chandramouli, G. Brancato, 2016, Physical chemistry chemical physics : PCCP.

An improved AMBER force field for α,α-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems.

V. Barone, G. Brancato, S. Grubišić, 2013, Physical chemistry chemical physics : PCCP.

A "twist" on the interpretation of the multifluorescence patterns of DASPMI.

V. Barone, E. Benassi, Mireia Segado, 2015, Journal of chemical theory and computation.

Presence of two emissive minima in the lowest excited state of a push-pull cationic dye unequivocally proved by femtosecond up-conversion spectroscopy and vibronic quantum-mechanical computations.

V. Barone, F. Elisei, E. Benassi, 2015, The journal of physical chemistry. B.

Photoinduced symmetry-breaking intramolecular charge transfer in a quadrupolar pyridinium derivative.

V. Barone, C. Fortuna, F. Elisei, 2014, Physical chemistry chemical physics : PCCP.

CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.

V. Barone, P. Cimino, M. Biczysko, 2015, Journal of chemical theory and computation.

Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment.

V. Barone, M. Biczysko, J. Bloino, 2013, Journal of chemical theory and computation.

Gas-phase chemistry of diphosphate anions as a tool to investigate the intrinsic requirements of phosphate ester enzymatic reactions: the [M1M2HP2O7]- ions.

V. Barone, P. Cimino, F. Pepi, 2007, Chemistry.

Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence.

V. Barone, Alberto Baiardi, J. Bloino, 2016, Journal of chemical theory and computation.

STRUCTURE AND EPR PARAMETERS OF CUC2H2 FROM A DENSITY FUNCTIONAL APPROACH

V. Barone, C. Adamo, N. Russo, 1995 .

A Diabatic Electronic State System to Describe the Internal Conversion of Azulene

Vincenzo Barone, Dimitrios Skouteris, Shiladitya Banerjee, 2017, ICCSA.

FOLDED AND EXTENDED STRUCTURES OF HOMOOLIGOPEPTIDES FROM α,α‐DIALKYLATED GLYCINES. A CONFORMATIONAL ENERGY COMPUTATION AND X‐RAY DIFFRACTION STUDY

V. Barone, C. Toniolo, C. Pedone, 1985 .

Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study.

I. Cacelli, G. Prampolini, V. Barone, 2013, Journal of chemical theory and computation.

Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy.

V. Barone, J. Bloino, N. Tasinato, 2019, Chemical reviews.

TOWARD CHEMICAL ACCURACY IN THE COMPUTATION OF NMR SHIELDINGS : THE PBE0 MODEL

Vincenzo Barone, Carlo Adamo, V. Barone, 1998 .

Modulation of intramolecular proton transfer by electronic excitation and environment: 2‐Pyridone as a case study

Vincenzo Barone, Carlo Adamo, V. Barone, 1994, J. Comput. Chem..

Interaction of collagen with chlorosulphonated paraffin tanning agents: Fourier transform infrared spectroscopic analysis and molecular dynamics simulations.

V. Barone, S. Monti, E. Bramanti, 2013, Physical chemistry chemical physics : PCCP.

Acceptor ability and donor strength of biphenyl-like .alpha.-diimine ligands. A theoretical and gas-phase UV photoelectron spectroscopic study

V. Barone, M. Toscano, M. Ghedini, 1991 .

Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution.

G. Prampolini, V. Barone, L. Hermosilla, 2013, Journal of chemical theory and computation.

Barrierless photoisomerisation of the "simplest cyanine": joining computational and femtosecond optical spectroscopies to trace the full reaction path.

V. Barone, R. Improta, N. Ernsting, 2012, Physical chemistry chemical physics : PCCP.

Order parameters of α,ω-diphenylpolyenes in a nematic liquid crystal from an integrated computational and C13 NMR spectroscopic approach

V. Barone, C. Zannoni, Riccardo Tarroni, 2006 .

Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds

V. Barone, Alberto Baiardi, Marco Fusè, 2020, Journal of chemical theory and computation.

Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra.

J. V. Ortiz, V. Barone, Alberto Baiardi, 2017, Journal of chemical theory and computation.

General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects.

Vincenzo Barone, Julien Bloino, Alberto Baiardi, 2013, Journal of chemical theory and computation.

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds.

V. Barone, I. Carnimeo, M. Biczysko, 2013, The Journal of chemical physics.

General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra

Vincenzo Barone, Fabrizio Santoro, Julien Bloino, 2010 .

Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems.

Vincenzo Barone, Fabrizio Santoro, Julien Bloino, 2009, Journal of chemical theory and computation.

1,2-Disubstituted Planar Chiral Ferrocene Derivatives from Sulfonamide-Directed ortho-Lithiation: Synthesis, Absolute Configuration, and Chiroptical Properties

V. Barone, G. Dobrikov, Marco Fusè, 2021 .

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

V. Barone, J. Bloino, Marco Fusè, 2020, The journal of physical chemistry. A.

Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions.

G. Scuseria, V. Barone, R. Improta, 2002, Journal of the American Chemical Society.

Assessment of a Combined QM/MM Approach for the Study of Large Nitroxide Systems in Vacuo and in Condensed Phases

V. Barone, M. Cossi, A. Matteo, 1998 .

Extension of Computational Chemistry to the Study of Lanthanide(III) Ions in Aqueous Solution: Implementation and Validation of a Continuum Solvent Approach

V. Barone, G. Moro, A. Villa, 2000 .

Modeling amino-acid side chain infrared spectra: the case of carboxylic residues.

V. Barone, A. Amadei, I. Daidone, 2020, Physical chemistry chemical physics : PCCP.

Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates

V. Barone, J. Bloino, M. Mendolicchio, 2022, Journal of chemical theory and computation.

Hydrogen-bonding effects on infrared spectra from anharmonic computations: uracil-water complexes and uracil dimers.

V. Barone, M. Biczysko, T. Fornaro, 2015, The journal of physical chemistry. A.

Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.

V. Barone, M. Biczysko, S. Monti, 2014, Physical chemistry chemical physics : PCCP.

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies.

V. Barone, M. Biczysko, J. Bloino, 2012, Journal of chemical theory and computation.

Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model.

V. Barone, M. Biczysko, C. Puzzarini, 2011, Journal of chemical theory and computation.

Radical cations of DNA bases: some insights on structure and fragmentation patterns by density functional methods

V. Barone, R. Improta, G. Scalmani, 2000 .

Recent advances in density functional methods

V. Barone, D. Chong, P. Fantucci, 1995 .

Matrix EPR and QM study of a model aromatic thioether radical-cation

V. Barone, P. Cimino, A. Buttafava, 2011 .

Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.

V. Barone, D. Presti, G. Mancini, 2016, Physical chemistry chemical physics : PCCP.

Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals.

V. Barone, M. Cossi, C. Benzi, 2005, The Journal of chemical physics.

STRUCTURE AND MAGNETIC PROPERTIES OF OXOVERDAZYL RADICALS AND BIRADICALS BY AN INTEGRATED COMPUTATIONAL APPROACH

V. Barone, I. Ciofini, C. Daul, 1999 .

Electronic, vibrational and environmental effects on the hyperfine coupling constants of nitroside radicals. H2NO as a case study

V. Barone, 1996 .

Accurate vibrational spectra and magnetic properties of organic free radicals: the case of H2CN.

V. Barone, C. Pouchan, P. Carbonnière, 2005, The Journal of chemical physics.

Structure and magnetic properties of benzyl, anilino, and phenoxyl radicals by density functional computations

V. Barone, C. Adamo, A. Matteo, 1998 .

Structure and ESR features of glycine radical in its zwitterionic form

Vincenzo Barone, Carlo Adamo, André Grand, 1995 .

New computational strategies for the quantum mechanical study of biological systems in condensed phases

V. Barone, C. Adamo, M. Cossi, 2001 .

Development and validation of force‐field parameters for molecular simulations of peptides and proteins containing open‐shell residues

V. Barone, R. Subra, G. Capecchi, 1997 .

Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values

V. Barone, M. Cossi, N. Rega, 1998 .

Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution

V. Barone, M. Cossi, N. Rega, 1997 .

STRUCTURE AND ESR FEATURES OF GLYCINE RADICAL

V. Barone, C. Adamo, A. Grand, 1995 .

Structure and ESR features of a radiation-induced radical in α-glycine crystals

V. Barone, M. Causà, 2008 .

Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies.

Vincenzo Barone, Giordano Mancini, Marco Pagliai, 2016, Physical chemistry chemical physics : PCCP.

Quantum mechanical study of the conformational behavior of proline and 4R‐hydroxyproline dipeptide analogues in vacuum and in aqueous solution

Caterina Benzi, Roberto Improta, Giovanni Scalmani, 2002, J. Comput. Chem..

The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?

F. Lipparini, V. Barone, C. Cappelli, 2013, Journal of chemical theory and computation.

Models of Aged Magnesium–Silicate–Hydrate Cements Based on the Lizardite and Talc Crystals: A Periodic DFT-GIPAW Investigation

V. Barone, F. Palazzetti, A. Pedone, 2017 .

Geometry optimization of molecular structures in solution by the polarizable continuum model

Jacopo Tomasi, Vincenzo Barone, Maurizio Cossi, 1998, J. Comput. Chem..

Integration of theory, simulation, artificial intelligence and virtual reality: a four-pillar approach for reconciling accuracy and interpretability in computational spectroscopy.

V. Barone, G. Mancini, C. Puzzarini, 2021, Physical chemistry chemical physics : PCCP.

Benchmarking TD-DFT against Vibrationally Resolved Absorption Spectra at Room Temperature: 7-Aminocoumarins as Test Cases.

Vincenzo Barone, Alfonso Pedone, Francesco Muniz-Miranda, 2015, Journal of chemical theory and computation.

Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations.

V. Barone, M. Biczysko, C. Puzzarini, 2010, Journal of chemical theory and computation.

An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of aminoxyl radicals in solution

V. Barone, P. Cimino, A. Pedone, 2010, Magnetic resonance in chemistry : MRC.

THEORETICAL-STUDY OF DIRECT AND WATER-ASSISTED ISOMERIZATION OF FORMALDEHYDE RADICAL-CATION - A COMPARISON BETWEEN DENSITY-FUNCTIONAL AND POST-HARTREE-FOCK APPROACHES

Vincenzo Barone, Carlo Adamo, V. Barone, 1994 .

Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The “Hidden” Routes to Cresols and Benzaldehyde

V. Barone, Zoi Salta, N. Tasinato, 2020, The journal of physical chemistry. A.

Chemisorption of atomic and molecular oxygen on the (100) surface of silicon; a theoretical study

V. Barone, N. Russo, M. Toscano, 1985 .

Free radical coupling of o-semiquinones uncovered.

V. Barone, E. Land, A. Napolitano, 2013, Journal of the American Chemical Society.

Cyclic structural motifs in 5,6-dihydroxyindole polymerization uncovered: biomimetic modular buildup of a unique five-membered macrocycle.

V. Barone, E. Land, A. Napolitano, 2010, Organic letters.

Short-lived quinonoid species from 5,6-dihydroxyindole dimers en route to eumelanin polymers: integrated chemical, pulse radiolytic, and quantum mechanical investigation.

V. Barone, E. Land, A. Napolitano, 2006, Journal of the American Chemical Society.

Noncovalent Interactions in the Catechol Dimer

I. Cacelli, G. Prampolini, V. Barone, 2017, Biomimetics.

The Δ2,2′‐Bi(2H‐1,4‐benzothiazine) Structural Motif of Red Hair Pigments Revisited: Photochromism and Acidichromism in a Unique Four‐State System

Vincenzo Barone, Alessandra Napolitano, Orlando Crescenzi, 2012 .

From ascorbic acid to furan derivatives: the gas phase acid catalyzed degradation of vitamin C.

V. Barone, P. Cimino, A. Troiani, 2018, Physical chemistry chemical physics : PCCP.

Chemical, pulse radiolysis and density functional studies of a new, labile 5,6-indolequinone and its semiquinone.

V. Barone, E. Land, A. Napolitano, 2007, The Journal of organic chemistry.

π-Electron manipulation of the 5,6-dihydroxyindole/quinone system by 3-alkynylation: mild acid-mediated entry to (cross)-conjugated scaffolds and paradigms for medium-tunable chromophores.

V. Barone, M. d’Ischia, P. Manini, 2011, The Journal of organic chemistry.

Micellar aggregation of sulfonate surfactants studied by electron paramagnetic resonance of a cationic nitroxide: an experimental and computational approach

V. Barone, G. D’Errico, R. Basosi, 2002 .

The challenging playground of astrochemistry: an integrated rotational spectroscopy - quantum chemistry strategy.

V. Barone, C. Puzzarini, 2020, Physical chemistry chemical physics : PCCP.

Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems

V. Barone, P. Cimino, Michele Pavone, 2007 .

Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties

Vincenzo Barone, Giordano Mancini, Andrea Amadei, 2018, J. Comput. Chem..

Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code.

Vincenzo Barone, Oliver Carrillo-Parramon, Sara del Galdo, 2017, Journal of chemical theory and computation.

Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations.

Guntram Rauhut, Vincenzo Barone, Peter Schwerdtfeger, 2006, The Journal of chemical physics.

The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study.

V. Barone, R. Improta, R. Bozio, 2009, Physical chemistry chemical physics : PCCP.

Antitumor agents. 1. Synthesis, biological evaluation, and molecular modeling of 5H-pyrido[3,2-a]phenoxazin-5-one, a compound with potent antiproliferative activity.

V. Barone, E. Novellino, A. Lavecchia, 2002, Journal of medicinal chemistry.

Integrated computational strategies for UV/vis spectra of large molecules in solution.

A. Polimeno, V. Barone, 2007, Chemical Society reviews.

Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics

V. Barone, M. Pagliai, G. Mancini, 2020, Journal of chemical theory and computation.

Vitamin C: an experimental and theoretical study on the gas-phase structure and ion energetics of protonated ascorbic acid.

V. Barone, P. Cimino, A. Troiani, 2016, Journal of mass spectrometry : JMS.

Binding of Nucleic Acid Components to the Serpentinite-Hosted Hydrothermal Mineral Brucite.

V. Barone, R. Hazen, J. Brucato, 2018, Astrobiology.

A multifrequency virtual spectrometer for complex bio-organic systems: vibronic and environmental effects on the UV/Vis spectrum of chlorophyll a.

V. Barone, M. Biczysko, J. Bloino, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.

V. Barone, M. Biczysko, A. Dreuw, 2016, Journal of chemical theory and computation.

Effects of music playing on biological molecules

V. Barone, C. Guarnaccia, C. Algieri, 2018 .

Modeling Polymerization Reactions at Aluminum-Based Catalysts: Is DFT a Reliable Computational Tool?

V. Barone, C. Adamo, G. Talarico, 2001 .

Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach.

V. Barone, R. Improta, F. Santoro, 2011, Physical chemistry chemical physics : PCCP.

Ab initio calculations of absorption spectra of large molecules in solution: coumarin C153.

V. Barone, R. Improta, F. Santoro, 2007, Angewandte Chemie.

General Approach to Coupled Reactive Smoluchowski Equations: Integration and Application of Discrete Variable Representation and Generalized Coordinate Methods to Diffusive Problems.

V. Barone, Shiladitya Banerjee, A. Piserchia, 2017, Journal of chemical theory and computation.

An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane.

V. Barone, I. Carnimeo, M. Biczysko, 2013, The Journal of chemical physics.

Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: the Qx band of porphyrin as a case study.

V. Barone, R. Improta, J. Bloino, 2008, The Journal of chemical physics.

An ultrafast spectroscopic and quantum mechanical investigation of multiple emissions in push-pull pyridinium derivatives bearing different electron donors.

V. Barone, C. Fortuna, F. Elisei, 2015, Physical chemistry chemical physics : PCCP.

Structures, hyperfine parameters, and inversion barriers of cyclopropyl and oxiranyl radicals

V. Barone, C. Adamo, R. Subra, 1996 .

Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases

V. Barone, M. Biczysko, J. Bloino, 2014 .

New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra.

V. Barone, Alberto Baiardi, J. Bloino, 2014, Chirality.

Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect

V. Barone, K. Ruud, Xian Zhao, 2013 .

Excited state properties of sizable molecules in solution: from structure to reactivity

V. Barone, R. Improta, F. Santoro, 2007 .

The mechanisms of elementary physicochemical processes: An introductory report

V. Barone, G. Re, F. Lelj, 1984 .

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes.

V. Barone, Michele Pavone, A. Indarto, 2013, The Journal of chemical physics.

General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups

V. Barone, J. Bloino, M. Mendolicchio, 2021, Journal of chemical theory and computation.

METHYL ADDITION TO ACETYLENE AND ETHYLENE FROM A DENSITY-FUNCTIONAL APPROACH

V. Barone, L. Orlandini, 1995 .

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)

V. Barone, J. Bloino, M. Mendolicchio, 2021, Frontiers in Astronomy and Space Sciences.

Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals

V. Barone, Giorgia Ceselin, N. Tasinato, 2020, Frontiers in Chemistry.

Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane.

V. Barone, M. Biczysko, J. Bloino, 2014, The Journal of chemical physics.

Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100).

V. Barone, I. Carnimeo, M. Biczysko, 2011, Physical chemistry chemical physics : PCCP.

First principle simulation of vibrationally resolved A2B1←X˜2A1 electronic transition of phenyl radical

V. Barone, M. Biczysko, J. Bloino, 2009 .

Interpretability Meets Accuracy in Computational Spectroscopy: The Virtual Multifrequency Spectrometer

V. Barone, C. Puzzarini, 2019, Molecular Spectroscopy.

Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems

V. Barone, J. Bloino, Matteo Piccardo, 2015, International journal of quantum chemistry.

Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine.

V. Barone, M. Biczysko, J. Bloino, 2013, Physical chemistry chemical physics : PCCP.

Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation.

Vincenzo Barone, V. Barone, 2004, The Journal of chemical physics.

First-principle molecular dynamics of the Berry pseudorotation: insights on 19F NMR in SF4.

V. Barone, I. Ciofini, C. Adamo, 2004, The Journal of chemical physics.

Physically motivated density functionals with improved performances: The modified Perdew–Burke–Ernzerhof model

Vincenzo Barone, Carlo Adamo, V. Barone, 2002 .

Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance.

I. Cacelli, G. Prampolini, V. Barone, 2017, Physical chemistry chemical physics : PCCP.

Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study.

I. Cacelli, G. Prampolini, V. Barone, 2013, Journal of chemical theory and computation.

Structural revision of clusianone and 7-epi-clusianone and anti-HIV activity of polyisoprenylated benzophenones

V. Barone, Michele Pavone, B. Pagano, 2005 .

A mean field approach for molecular simulations of fluid systems.

V. Barone, A. Amadei, A. di Nola, 2005, The Journal of chemical physics.

Solvent effects on the UV (n --> pi*) and NMR (13C and 17O) spectra of acetone in aqueous solution. An integrated car-parrinello and DFT/PCM approach.

Vincenzo Barone, Michele Pavone, Orlando Crescenzi, 2005, The journal of physical chemistry. B.

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution.

Roberto Improta, Giovanni Scalmani, Vincenzo Barone, 2006, The Journal of chemical physics.

An integrated computational tool to model the broadening of the absorption bands of flexible dyes in solution: cationic chromophores as test cases.

V. Barone, C. Cappelli, E. Benassi, 2014, Physical chemistry chemical physics : PCCP.

Interpretation of the Emission Fluorescence Spectra of Two Fluoroionophores: DMABN-Crown4 and DMABN-Crown5

A. Polimeno, V. Barone, S. Carlotto, 2010 .

Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational-microwave investigation of 2-thiouracil as a case study.

V. Barone, M. Biczysko, J. Alonso, 2013, Physical chemistry chemical physics : PCCP.

Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory.

V. Barone, A. Amadei, M. D’Abramo, 2018, Physical chemistry chemical physics : PCCP.

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule.

Vincenzo Barone, Chiara Cappelli, Henrik Koch, 2014, The Journal of chemical physics.

Insight into the mechanism of action of plakortins, simple 1,2-dioxane antimalarials.

V. Barone, P. Cimino, B. Catalanotti, 2010, Organic & biomolecular chemistry.

Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: the Zn(II) ion in aqueous solution as a case study.

V. Barone, N. Rega, P. Caruso, 2011, The Journal of chemical physics.

The proton affinity and gas-phase basicity of sulfur dioxide.

Vincenzo Barone, Marzio Rosi, Cristina Puzzarini, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Thermodynamics of protonation of polymeric bases whose repeating units behave independently

V. Barone, R. Barbucci, P. Ferruti, 2007 .

The Genealogical Tree of Ethanol: Gas-phase Formation of Glycolaldehyde, Acetic Acid, and Formic Acid

V. Barone, C. Ceccarelli, N. Balucani, 2017, 1712.08938.

Gas phase unimolecular 1,1-hydrogen elimination: Reaction mechanism and isotope effect

V. Barone, N. Russo, F. Lelj, 1984 .

Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation

V. Barone, Meng Li, G. Feng, 2020, The journal of physical chemistry. A.

A density functional study of thorium tetrahalides

V. Barone, L. Gagliardi, J. Dyke, 2000 .

Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach.

Giovanni Scalmani, Vincenzo Barone, Ivan Carnimeo, 2013, Journal of chemical theory and computation.

The Quest for a Plausible Formation Route of Formyl Cyanide in the Interstellar Medium: a State-of-the-art Quantum-chemical and Kinetic Approach

V. Barone, C. Puzzarini, Jacopo Lupi, 2020, The Astrophysical Journal.

Computational Approach to the Study of the Lineshape of Absorption and Electronic Circular Dichroism Spectra

V. Barone, F. Santoro, 2010 .

From concepts to algorithms for the characterization of reaction mechanisms. H2CS as a case study

V. Barone, C. Minichino, 1994 .

Computational Evidence Suggests That 1-Chloroethanol May Be an Intermediate in the Thermal Decomposition of 2-Chloroethanol into Acetaldehyde and HCl.

V. Barone, Zoi Salta, O. Ventura, 2019, The journal of physical chemistry. A.

Nucleophilic cyclopropane ring opening in duocarmycin SA derivatives by methanol under acid conditions: a quantum mechanical study in the gas-phase and in solution.

G. Bifulco, V. Barone, P. Cimino, 2004, The Journal of organic chemistry.

The fragmentation of C2H6N+ ions: an alternative mechanism

V. Barone, N. Russo, M. Toscano, 1987 .

Gas-Phase Formation and Isomerization Reactions of Cyanoacetaldehyde, a Prebiotic Molecule of Astrochemical Interest

V. Barone, S. Rampino, Surajit Nandi, 2021 .

Proton transfer in the ground and lowest excited states of malonaldehyde: A comparative density functional and post‐Hartree–Fock study

Vincenzo Barone, Carlo Adamo, V. Barone, 1996 .

Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective.

V. Barone, N. Tasinato, M. Mendolicchio, 2016, Canadian journal of chemistry.

Correction to Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules.

V. Barone, M. Biczysko, C. Puzzarini, 2015, The journal of physical chemistry. A.

Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: validation and application to semirigid organic molecules.

V. Barone, M. Biczysko, C. Puzzarini, 2015, The journal of physical chemistry. A.

Conformational behavior of gaseous glycine by a density functional approach

V. Barone, C. Adamo, F. Lelj, 1995 .

Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures.

Vincenzo Barone, Marco Mendolicchio, Emanuele Penocchio, 2017, Journal of chemical theory and computation.

Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules.

Vincenzo Barone, Cristina Puzzarini, Malgorzata Biczysko, 2015, Accounts of chemical research.

Glycine conformers: a never-ending story?

V. Barone, M. Biczysko, J. Bloino, 2013, Physical chemistry chemical physics : PCCP.

Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives.

V. Barone, R. Improta, M. Frisch, 2006, Journal of the American Chemical Society.

Vibrational modulation effects on the hyperfine coupling constants of fluoromethyl radicals

V. Barone, A. Grand, R. Subra, 1993 .

Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry

V. Barone, Giorgia Ceselin, N. Tasinato, 2021, Journal of chemical theory and computation.

Implementation and validation of the Lacks‐Gordon exchange functional in conventional density functional and adiabatic connection methods

Vincenzo Barone, Carlo Adamo, V. Barone, 1998 .

Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. Many‐body contributions to the energy barriers of NaBH4, AlH2BH4, and GaH2BH4

V. Barone, N. Russo, F. Lelj, 1988 .

Transition state structure and isotope effects in unimolecular hydrogen elimination from carbocations

V. Barone, F. Lelj, N. Bianchi, 1983 .

Vibro-rotational analysis of Si2C from an ab initio potential energy surface. A comparison between perturbative and variational methods

V. Barone, P. Jensen, C. Minichino, 1992 .

Theoretical Study of the Addition of Hydrogen Cyanide to Methanimine in the Gas Phase and in Aqueous Solution

Vincenzo Barone, Carlo Adamo, Maurizio Cossi, 2000 .

A theoretical investigation of potential energy surfaces governing the photochemical tautomerization of 2-pyridone

V. Barone, C. Adamo, 1994 .

Excited states decay of the A-T DNA: A PCM/TD-DFT study in aqueous solution of the (9-methyl-adenine)(2).(1-methyl-thymine)(2) stacked tetramer.

V. Barone, R. Improta, F. Santoro, 2009, Journal of the American Chemical Society.

A molecular dynamics study of associations in solution: an NPT simulation of the urea dimer in water

V. Barone, P. Amodeo, F. Lelj, 1987 .

A TDDFT study of the electronic spectrum of s-tetrazine in the gas-phase and in aqueous solution

V. Barone, C. Adamo, 2000 .

Accurate excitation energies from time-dependent density functional theory: assessing the PBE0 model for organic free radicals

V. Barone, C. Adamo, 1999 .

Accurate static polarizabilities by density functional theory: assessment of the PBE0 model

V. Barone, C. Adamo, M. Cossi, 1999 .

Theoretical characterization of the mechanism of Hg-C bond cleavage by halogenic acids

V. Barone, F. Totti, A. Bencini, 1996 .

Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in Solution

V. Barone, I. Carnimeo, M. Pagliai, 2022, ACS omega.

QCD implications on a model for the EMC effect

V. Barone, E. Predazzi, 1988 .

Shadowing in deuterium and the small--$x$ limit of $F_2^n/F_2^p$ and $F_2^p - F_2^n$

Marco Genovese, Enrico Predazzi, V. Barone, 1993 .

Ab initio study of electron affinity variation induced by organic molecule adsorption on the silicon (001) surface

V. Barone, M. Cossi, G. Iadonisi, 2007 .

Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle.

G. Prampolini, V. Barone, S. Monti, 2014, Physical Chemistry, Chemical Physics - PCCP.

Computational design, synthesis, and mechanochromic properties of new thiophene-based π-conjugated chromophores.

G. Ruggeri, G. Prampolini, V. Barone, 2013, Chemistry.

Absorption and Emission Spectra of a Flexible Dye in Solution: a Computational Time-Dependent Approach.

G. Prampolini, V. Barone, S. Monti, 2013, Journal of chemical theory and computation.

Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case

Vincenzo Barone, Didier Bégué, Claude Pouchan, 2005 .

Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals.

V. Barone, R. Improta, 2004, Chemical reviews.

Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach.

V. Barone, R. Improta, M. Frisch, 2007, The Journal of chemical physics.

Effective generation of molecular cavities in polarizable continuum model by DefPol procedure

J. Tomasi, V. Barone, M. Cossi, 1999, J. Comput. Chem..

The effects of ferulic acid on β-amyloid fibrillar structures investigated through experimental and computational techniques.

V. Barone, S. Monti, R. Bizzarri, 2013, Biochimica et biophysica acta.

High Water Density at Non-Ice-Binding Surfaces Contributes to the Hyperactivity of Antifreeze Proteins

V. Barone, I. Daidone, Akash Deep Biswas, 2021, The journal of physical chemistry letters.

The Hydration Shell of Antifreeze Proteins:Unveiling the Role of Non-Ice-Binding Surfaces.

V. Barone, I. Daidone, Akash Deep Biswas, 2019, The journal of physical chemistry. B.

Can TD‐DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case

Roberto Improta, Vincenzo Barone, Fabrizio Santoro, 2008, J. Comput. Chem..

Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions

Roberto Improta, Vincenzo Barone, V. Barone, 2004, J. Comput. Chem..

Ab initio study of the gas-phase structure and electronic properties of M–CH3 (M=Li, Na) and M–CCH (M=Li, Na, K): A combined post-Hartree–Fock and density functional theory study

V. Barone, J. Brédas, G. Scalmani, 2000 .

From Classical Density Functionals to Adiabatic Connection Methods. the State of the Art.

V. Barone, C. Adamo, A. Matteo, 2000 .

An accurate density functional method for the study of magnetic properties: the PBE0 model

V. Barone, C. Adamo, M. Cossi, 1999 .

Intrinsic and environmental effects in the physico-chemical properties of nitroxides. The case of 2-phenyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-oxide

V. Barone, C. Adamo, M. Cossi, 1999 .

Proton transfer in model hydrogen-bonded systems by a density functional approach

V. Barone, C. Adamo, L. Orlandini, 1994 .

Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution

A. V. Duin, V. Barone, S. Monti, 2012 .

Reversible vapochromic response of polymer films doped with a highly emissive molecular rotor

V. Barone, D. Guldi, T. Torres, 2014 .

On the mechanism of protonation of triamines

V. Barone, R. Barbucci, P. Ferruti, 1980 .

Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations.

V. Barone, Gianluca Del Frate, G. Mancini, 2017, Physical chemistry chemical physics : PCCP.

Macroinorganics: 8. Chelation of copper(II) ion with some new poly(amido-amines)☆

V. Barone, R. Barbucci, M. Casolaro, 1982 .

Looking for the Elusive Imine Tautomer of Creatinine: Different States of Aggregation Studied by Quantum Chemistry and Molecular Spectroscopy

V. Barone, J. Alonso, N. Tasinato, 2021, ChemPlusChem.

Assessing the acid–base and conformational properties of histidine residues in human prion protein (125–228) by means of pKa calculations and molecular dynamics simulations

V. Barone, E. Langella, R. Improta, 2006, Proteins.

Theoretical Study of the Addition of tert-Butyl and Benzyl Radicals to Ethene

V. Barone, R. Arnaud, H. Postlethwaite, 1994 .

Inclusion of Hartree-Fock exchange in the density functional approach. Benchmark computations for diatomic molecules containing H, B, C, N, O, and F atoms

Vincenzo Barone, V. Barone, 1994 .

Moka: Designing a Simple Scene Graph Library for Cluster-Based Virtual Reality Systems

Vincenzo Barone, Giordano Mancini, Andrea Brogni, 2014, AVR.

Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization.

V. Barone, P. Cimino, A. Pedone, 2010, Physical chemistry chemical physics : PCCP.

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.

V. Barone, M. Biczysko, G. Scalmani, 2010, Journal of chemical theory and computation.

PROTEUS: an immersive tool for traveling across space and time scales

V. Barone, S. Legnaioli, F. Lazzari, 2021 .

Elastic rods in life- and material-sciences: A general integrable model

Vincenzo Barone, S De Lillo, Matteo Sommacal, 2009 .

The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study.

V. Barone, R. Improta, F. Santoro, 2010, Physical chemistry chemical physics : PCCP.

A confinement model calculation of h1(x)

V. Barone, A. Drago, T. Calarco, 1996, hep-ph/9605434.

Quark dynamics and spin structure in the chiral chromodielectric model

V. Barone, A. Drago, M. Fiolhais, 1994 .

UV-vis spectra of the anticancer camptothecin family drugs in aqueous solution: specific spectroscopic signatures unraveled by a combined computational and experimental study.

Vincenzo Barone, Giordano Mancini, Giovanni Chillemi, 2009, The journal of physical chemistry. B.

Gliding on Ice in Search of Accurate and Cost-Effective Computational Methods for Astrochemistry on Grains: The Puzzling Case of the HCN Isomerization

V. Barone, N. Tasinato, Jacopo Lupi, 2022, Journal of chemical theory and computation.

The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case

V. Barone, N. Tasinato, C. Puzzarini, 2020, Molecules.

A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface.

Vincenzo Barone, Gaetano Festa, Maurizio Cossi, 2005, The Journal of chemical physics.

Interactions of Nucleotide Bases with Decorated Si Surfaces from Molecular Dynamics Simulations

G. Prampolini, V. Barone, S. Monti, 2011 .

Solid State Photochemistry of Hydroxylated Naphthalenes on Minerals: Probing Polycyclic Aromatic Hydrocarbon Transformation Pathways under Astrochemically-Relevant Conditions

V. Barone, J. Brucato, G. Poggiali, 2018, ACS Earth and Space Chemistry.

Sensors for DNA detection: theoretical investigation of the conformational properties of immobilized single-strand DNA.

I. Cacelli, G. Prampolini, V. Barone, 2009, Physical chemistry chemical physics : PCCP.

Environmental effects in computational spectroscopy: accuracy and interpretation.

V. Barone, M. Biczysko, A. Pedone, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

FIRST-ROW TRANSITION-METAL HYDRIDES : A CHALLENGING PLAYGROUND FOR NEW THEORETICAL APPROACHES

V. Barone, C. Adamo, 1997 .

Comparison of convetional and hybrid density functional approaches. Cationic hydrides of first-row transition metals as a case study

V. Barone, C. Adamo, F. Mele, 1996 .

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian.

Giovanni Scalmani, Vincenzo Barone, Chiara Cappelli, 2012, Journal of chemical theory and computation.

Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian.

Vincenzo Barone, Chiara Cappelli, Filippo Lipparini, 2012, Journal of chemical theory and computation.

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation.

Vincenzo Barone, Filippo Lipparini, F. Lipparini, 2011, Journal of chemical theory and computation.

Benchmark calculations for molecules in the gas phase: State-of-the-art coupled-cluster computations

V. Barone, C. Puzzarini, 2010 .

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.

David B. Williams-Young, V. Barone, M. Frisch, 2017, Journal of chemical theory and computation.

Analytical gradients for MP2, double hybrid functionals, and TD‐DFT with polarizable embedding described by fluctuating charges

Vincenzo Barone, Ivan Carnimeo, Chiara Cappelli, 2015, J. Comput. Chem..

Unraveling the peculiar modus operandi of a new class of solvatochromic fluorescent molecular rotors by spectroscopic and quantum mechanical methods

V. Barone, D. Guldi, T. Torres, 2013 .

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, G. Mancini, Marco Fusè, 2023, Journal of chemical theory and computation.

Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks

V. Barone, C. Puzzarini, Silvia Di Grande, 2023, Molecules.

Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case.

V. Barone, M. Pagliai, D. Alfé, 2021, The journal of physical chemistry. A.

Extending the Applicability of the Semi-experimental Approach by Means of “Template Molecule” and “Linear Regression” Models on Top of DFT Computations

V. Barone, C. Puzzarini, A. Melli, 2021, The journal of physical chemistry. A.

junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes.

V. Barone, C. Puzzarini, S. Alessandrini, 2021, Journal of chemical theory and computation.

Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates

V. Barone, Zoi Salta, N. Tasinato, 2021, Journal of chemical theory and computation.

Unveiling Bifunctional Hydrogen Bonding with the Help of Quantum Chemistry: The Imidazole-Water Adduct as Test Case

V. Barone, C. Puzzarini, A. Melli, 2021, The journal of physical chemistry. A.

Methanimine as a Key Precursor of Imines in the Interstellar Medium: The Case of Propargylimine

V. Barone, C. Puzzarini, Jacopo Lupi, 2020, The Astrophysical Journal.

Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm.

Giordano Mancini, Balasubramanian Chandramouli, Federico Lazzari, 2020, The Journal of chemical physics.

The challenging equilibrium structure of HSSH: Another success of the rotational spectroscopy / quantum chemistry synergism

V. Barone, M. Biczysko, C. Puzzarini, 2020 .

State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System

V. Barone, C. Cavallotti, C. Puzzarini, 2020, Journal of chemical theory and computation.

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

V. Barone, C. Cavallotti, Zoi Salta, 2020, Monthly Notices of the Royal Astronomical Society.

A computational journey in the CH2O2S land: an accurate rotational and ro-vibrational analysis of the sulfene molecule and the O,S- and O,O-monothiocarbonic acids

V. Barone, C. Puzzarini, L. Spada, 2020, Molecular Physics.

Exploring the Maze of C2N2H5 Radicals and Their Fragments in the Interstellar Medium with the Help of Quantum-Chemical Computations

V. Barone, Zoi Salta, N. Tasinato, 2020 .

A never-ending story in the sky: The secrets of chemical evolution.

V. Barone, C. Puzzarini, 2020, Physics of life reviews.

The unexplored world of cycloalkene-water complexes: primary and assisting interactions unraveled by experimental and computational spectroscopy.

V. Barone, Shuang Gao, G. Feng, 2019, Angewandte Chemie.

The Unexplored World of Cycloalkene–Water Complexes: Primary and Assisting Interactions Unraveled by Experimental and Computational Spectroscopy

V. Barone, Shuang Gao, G. Feng, 2019, Angewandte Chemie.

Molecular synthons for accurate structural determinations: the equilibrium geometry of 1-chloro-1-fluoroethene.

V. Barone, Giorgia Ceselin, N. Tasinato, 2019, Physical chemistry chemical physics : PCCP.

State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: hints on its detection in space.

V. Barone, J. Bloino, N. Tasinato, 2019, Physical chemistry chemical physics : PCCP.

Unveiling the Sulfur-Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond

J. Gauss, V. Barone, D. Obenchain, 2018, Angewandte Chemie.

Unveiling the Sulfur-Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond.

J. Gauss, V. Barone, D. Obenchain, 2018, Angewandte Chemie.

Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions.

V. Barone, L. Evangelisti, N. Tasinato, 2018, Angewandte Chemie.

Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions.

V. Barone, L. Evangelisti, N. Tasinato, 2018, Angewandte Chemie.

Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.

V. Barone, Alberto Baiardi, J. Bloino, 2018, Chirality.

Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection

V. Barone, J. Bloino, N. Tasinato, 2018 .

Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study.

V. Barone, N. Tasinato, W. Caminati, 2017, Chemistry.

New quantum chemical computations of formamide deuteration support gas-phase formation of this prebiotic molecule

V. Barone, C. Ceccarelli, N. Balucani, 2017, 1701.06138.

State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study.

V. Barone, C. Puzzarini, F. Vazart, 2016, Journal of chemical theory and computation.

Semiexperimental equilibrium structures for building blocks of organic and biological molecules: the B2PLYP route.

V. Barone, Matteo Piccardo, Emanuele Penocchio, 2015, Journal of chemical theory and computation.

Accurate Infrared (IR) Spectra for Molecules Containing the C≡N Moiety by Anharmonic Computations with the Double Hybrid B2PLYP Density Functional.

V. Barone, P. Cimino, F. Vazart, 2015, Journal of chemical theory and computation.

Molecular structure and spectroscopic signatures of acrolein: theory meets experiment.

V. Barone, M. Biczysko, C. Puzzarini, 2014, The journal of physical chemistry. A.

A parameter-free quantum-mechanical approach for calculating electron-transfer rates for large systems in solution.

Roberto Improta, Vincenzo Barone, V. Barone, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach

Vincenzo Barone, Giordano Mancini, Marco Pagliai, 2016, J. Comput. Chem..

Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals

V. Barone, M. Biczysko, Paweł T. Panek, 2009 .

The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states

Vincenzo Barone, Michele Pavone, Malgorzata Biczysko, 2008 .

Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study

V. Barone, Michele Pavone, N. Rega, 2008 .

A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution

V. Barone, N. Rega, G. Brancato, 2008 .

A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: analysis of H bonding and bulk effects on spectroscopic properties.

V. Barone, N. Rega, G. Brancato, 2006, The Journal of chemical physics.

Spectroscopic properties in the liquid phase: combining high-level ab initio calculations and classical molecular dynamics.

Vincenzo Barone, Michele Pavone, V. Barone, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Gottfried and Bjorken sum rules: The role of vector diquarks

V. Barone, E. Predazzi, M. Anselmino, 1992 .

On the chemisorption of water on the (100) surface of silicon

V. Barone, N. Russo, M. Toscano, 1987 .

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

Caterina Benzi, Roberto Improta, Vincenzo Barone, 2005, J. Comput. Chem..

Methods for Calculating Partition Functions of Molecules Involving Large Amplitude and/or Anharmonic Motions.

V. Barone, D. Skouteris, D. Calderini, 2016, Journal of chemical theory and computation.

The electronic structure of the lutein triplet state in plant light-harvesting complex II.

V. Barone, D. Carbonera, E. Salvadori, 2012, Physical chemistry chemical physics : PCCP.

Disordered Chain Conformations of Poly(tetrafluoroethylene) in the High-Temperature Crystalline Form I

V. Barone, F. Auriemma, C. Rosa, 2004 .

Extracting the transversity distributions from single-hadron and dihadron production

V. Barone, F. Bradamante, Anna Martin, 2014, 1412.5946.

Development and validation of an integrated computational approach for the study of ionic species in solution by means of effective two-body potentials. The case of Zn2+, Ni2+, and Co2+ in aqueous solutions.

V. Barone, G. Chillemi, N. Pavel, 2002, Journal of the American Chemical Society.

The gas phase anisole dimer: a combined high-resolution spectroscopy and computational study of a stacked molecular system.

V. Barone, M. Biczysko, J. Bloino, 2009, The journal of physical chemistry. A.

Isotopomeric conformational changes in the anisole-water complex: new insights from HR-UV spectroscopy and theoretical studies.

V. Barone, Michele Pavone, M. Biczysko, 2007, The journal of physical chemistry. A.

Abinitio study of the vibrational dependence of hyperfine coupling constants in the methyl, silyl, and formaldehyde anion radicals

V. Barone, F. Pauzat, R. Subra, 1980 .

Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronic g-Tensors.

V. Barone, P. Cimino, 2009, Journal of chemical theory and computation.

Hybridization and surface relaxation in diamond-like crystals

V. Barone, G. Re, 1983 .

Time‐Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems

V. Barone, M. Biczysko, J. Bloino, 2011 .

Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical.

Vincenzo Barone, Julien Bloino, Malgorzata Biczysko, 2010, Physical chemistry chemical physics : PCCP.

Solvent effects on electron-driven proton-transfer processes: adenine-thymine base pairs.

V. Barone, R. Improta, M. Biczysko, 2012, Physical chemistry chemical physics : PCCP.

VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra

Vincenzo Barone, Daniele Licari, Nicola Tasinato, 2017, Journal of chemical theory and computation.

Free energy landscapes of ion coordination in aqueous solution.

V. Barone, G. Brancato, 2011, The journal of physical chemistry. B.

Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions

V. Barone, N. Rega, G. Brancato, 2008 .

Accurate and feasible computations of structural and magnetic properties of large free radicals : The PBE0/N07D model

V. Barone, P. Cimino, 2008 .

Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals.

V. Barone, P. Cimino, E. Stendardo, 2008, Journal of chemical theory and computation.

Solvent effect on vertical electronic transitions by the polarizable continuum model

Vincenzo Barone, Maurizio Cossi, V. Barone, 2000 .

Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides.

V. Barone, R. Improta, 2011, Angewandte Chemie.

Comparison between post-Hartree-Fock and DFT methods for the study of strength and mechanism of cleavage of Hg(SINGLE BOND)C bond

V. Barone, F. Totti, A. Bencini, 1997 .

Macro-inorganics. Part 6. Protonation and complex formation of a new series of polymers whose repeating units behave independently

V. Barone, R. Barbucci, P. Ferruti, 1981 .

Stability and structure of formamide and urea dimers in aqueous solution. A theoretical study

V. Barone, P. Amodeo, G. Barone, 1989 .

Unravelling electronic and structural requisites of triplet–triplet energy transfer by advanced electron paramagnetic resonance and density functional theory

V. Barone, D. Carbonera, E. Salvadori, 2013 .

Pulse ENDOR and density functional theory on the peridinin triplet state involved in the photo-protective mechanism in the peridinin-chlorophyll a-protein from Amphidinium carterae.

V. Barone, D. Carbonera, G. Agostini, 2008, Biochimica et biophysica acta.

Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model.

F. Lipparini, V. Barone, G. Scalmani, 2013, Journal of chemical theory and computation.

Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters

F. Lipparini, V. Barone, G. Mancini, 2022, Journal of chemical theory and computation.

Fast exploration of Potential Energy Surfaces with a joint venture of Quantum Chemistry, Evolutionary Algorithms and Unsupervised Learning

V. Barone, G. Mancini, Marco Fusè, 2022, Digital Discovery.

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.

V. Barone, G. Mancini, Balasubramanian Chandramouli, 2019, Journal of chemical theory and computation.

Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions

V. Barone, N. Rega, G. Brancato, 2009 .

Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach

V. Barone, N. Rega, G. Brancato, 2007 .

Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions

V. Barone, N. Rega, G. Brancato, 2006 .

Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model

Roberto Improta, Vincenzo Barone, Nadia Rega, 2002, J. Comput. Chem..

Accurate First-Principle Prediction of (29)Si and (17)O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite.

V. Barone, Michele Pavone, M. Menziani, 2008, Journal of chemical theory and computation.

DIRECT CATALYTIC EFFECT AND FINE MODULATION OF SOLVENT IN THE KETO-ENOL ISOMERIZATION OF AMIDES

V. Barone, C. Adamo, C. Minichino, 1995 .

Synthesis and characterization of piperazine-derived poly(amido-amine)s with different distributions of amido- and amino-groups along the macromolecular chain

V. Barone, M. Tanzi, R. Barbucci, 1984 .

Density functional study of oxygen vacancies at the SnO 2 surface and subsurface sites

D. Ninno, V. Barone, F. Trani, 2008, 0804.3460.

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

Vincenzo Barone, Michele Pavone, Maurizio Casarin, 2009, J. Comput. Chem..

Molecular Perception for Visualization and Computation: The Proxima Library

Vincenzo Barone, Giordano Mancini, Andrea Salvadori, 2020, J. Chem. Inf. Model..

Breaking the Hydrophobicity of the MscL Pore: Insights into a Charge-Induced Gating Mechanism

V. Barone, G. Mancini, Balasubramanian Chandramouli, 2015, PloS one.

Hydrogen-bonding between the hydrogen peroxide molecule and the hydroperoxy radical (H2O2-HO2): the global minimum

V. Barone, M. Alikhani, 2004 .

Benzothiopyranoindole-based antiproliferative agents: synthesis, cytotoxicity, nucleic acids interaction, and topoisomerases inhibition properties.

V. Barone, E. Novellino, A. Lavecchia, 2009, Journal of medicinal chemistry.

Computational strategies for spectroscopy : from small molecules to nano systems

Vincenzo Barone, V. Barone, 2011 .

Structural versatility of peptides containing Cα,α-dialkylated glycines. An X-ray diffraction study of six 1-aminocyclopropane-1-carboxylic acid rich peptides☆

Vincenzo Barone, Franca Fraternali, Claudio Toniolo, 1989 .

QUARK-CLUSTERING EFFECTS IN NEUTRINO–NUCLEON DEEP INELASTIC SCATTERING

V. Barone, E. Cheb-Terrab, M. Anselmino, 1998 .

Absorption spectrum of A-T DNA unraveled by quantum mechanical calculations in solution on the (dA)2 x (dT)2 tetramer.

V. Barone, R. Improta, F. Santoro, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations

V. Barone, R. Improta, 2008 .

Interaction of Atomic Hydrogen with the (111) and (100) Surfaces of Diamond-Like Crystals

V. Barone, N. Russo, M. Toscano, 1989 .

Hydrogen and higher shell contributions in Zn2+, Ni2+, and Co2+ aqueous solutions: an X-ray absorption fine structure and molecular dynamics study.

V. Barone, G. Chillemi, N. Pavel, 2002, Journal of the American Chemical Society.

Evidence of variable H-bond network for nitroxide radicals in protic solvents.

V. Barone, P. Cimino, Michele Pavone, 2006, The journal of physical chemistry. B.

Nonempirical cluster model study of the on-top chemisorption of fluorine and chlorine on C(111) surface

V. Barone, N. Russo, M. Toscano, 1988 .

Uracil anion radical in aqueous solution: thermodynamics versus spectroscopy.

V. Barone, N. Rega, G. Brancato, 2010, Physical chemistry chemical physics : PCCP.

Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil

Vincenzo Barone, Nico Sanna, Gaetano Festa, 2004 .

Looking for the bricks of the life in the interstellar medium: The fascinating world of astrochemistry

V. Barone, C. Puzzarini, 2020, EPJ Web of Conferences.

Density Functional Study of Intrinsic and Environmental Effects in the Tautomeric Equilibrium of 2-Pyridone

Vincenzo Barone, Carlo Adamo, V. Barone, 1995 .

Extension of the "cheap" composite approach to non-covalent interactions: the jun-ChS scheme.

Cristina Puzzarini, Vincenzo Barone, Silvia Alessandrini, 2019, Journal of chemical theory and computation.

ACCURATE SPECTROSCOPIC CHARACTERIZATION OF OXIRANE: A VALUABLE ROUTE TO ITS IDENTIFICATION IN TITAN'S ATMOSPHERE AND THE ASSIGNMENT OF UNIDENTIFIED INFRARED BANDS

V. Barone, M. Biczysko, J. Bloino, 2014, The Astrophysical journal.

Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical.

V. Barone, M. Biczysko, J. Bloino, 2013, The Journal of chemical physics.

On the stability of X2NO radicals (X = F, Cl, Br, I).

V. Barone, C. Puzzarini, 2009, Physical Chemistry, Chemical Physics - PCCP.

Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F(2)CN and F(2)BO case.

V. Barone, C. Puzzarini, 2008, Physical chemistry chemical physics : PCCP.

Toward spectroscopic accuracy for organic free radicals: Molecular structure, vibrational spectrum, and magnetic properties of F(2)NO.

V. Barone, C. Puzzarini, 2008, The Journal of chemical physics.

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, 2023, The journal of physical chemistry. A.

Toward Accurate Formation Routes of Complex Organic Molecules in the Interstellar Medium: The Paradigmatic Cases of Acrylonitrile and Cyanomethanimine

V. Barone, C. Puzzarini, 2022, Frontiers in Astronomy and Space Sciences.

Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex

V. Barone, Juncheng Lei, Q. Gou, 2020, Molecules.

Collisional broadening and hyperfine structure of rotational transitions. Reply to the comments on "A never-ending story in the sky: The secrets of chemical evolution".

V. Barone, C. Puzzarini, 2020, Physics of life reviews.

Towards the SMART workflow system for computational spectroscopy.

Vincenzo Barone, Giordano Mancini, Marco Mendolicchio, 2018, Physical chemistry chemical physics : PCCP.

Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry.

Vincenzo Barone, Cristina Puzzarini, V. Barone, 2018, Accounts of chemical research.

Correct Modeling of Cisplatin: a Paradigmatic Case

V. Barone, N. Tasinato, C. Puzzarini, 2017, Angewandte Chemie.

Spectroscopic Characterization of Key Aromatic and Heterocyclic Molecules: A Route toward the Origin of Life

T. Murphy, V. Barone, H. Drew, 2017 .

Spectroscopy and Dynamics of Medium-Sized Molecules and Clusters : Theory , Experiment , and Applications ”

V. Barone, M. Biczysko, J. Bloino, 2015 .

ACCURATE SPECTROSCOPIC CHARACTERIZATION OF PROTONATED OXIRANE: A POTENTIAL PREBIOTIC SPECIES IN TITAN'S ATMOSPHERE

V. Barone, M. Biczysko, C. Puzzarini, 2014, The Astrophysical journal.

Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil.

V. Barone, C. Puzzarini, 2011, Physical chemistry chemical physics : PCCP.

Toward spectroscopic accuracy for open-shell systems: molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases.

V. Barone, C. Puzzarini, 2010, The Journal of chemical physics.

The role of accurate quantum mechanical computations in the assignment of vibrational spectra for unstable free radicals: H2CN and F2CN as test cases

V. Barone, C. Puzzarini, 2009 .

A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations

V. Barone, C. Puzzarini, 2008 .

Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation

V. Barone, P. Carbonnière, 2004 .

TOWARDS LINEAR SCALING IN CONTINUUM SOLVENT MODELS. A NEW ITERATIVE PROCEDURE FOR ENERGIES AND GEOMETRY OPTIMIZATIONS

Vincenzo Barone, Maurizio Cossi, Nadia Rega, 1998 .

CLUSTER MODEL STUDY OF THE CHEMISORPTION OF ATOMIC-HYDROGEN ON THE BASAL-PLANE OF GRAPHITE

V. Barone, N. Russo, M. Toscano, 1987 .

Theoretical study of the conformational and optical properties of a fluorescent dye. A step toward modeling sensors grafted on polymer structures.

G. Prampolini, V. Barone, S. Monti, 2011, Physical chemistry chemical physics : PCCP.

Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.

Vincenzo Barone, Daniele Licari, Ivo Cacelli, 2013, Physical chemistry chemical physics : PCCP.

Transversity from two pion interference fragmentation

V. Barone, Yang Huang, B. Ma, 2007, 0711.0817.

Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States.

V. Barone, M. Frisch, I. Carnimeo, 2011, Journal of chemical theory and computation.

Unraveling the role of additional OH-radicals in the H–Abstraction from Dimethyl sulfide using quantum chemical computations

V. Barone, Zoi Salta, N. Tasinato, 2020 .

Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model

Christian Silvio Pomelli, Jacopo Tomasi, Roberto Cammi, 1998 .

Applications of density functional theory approaching chemical accuracy to the study of typical carbon-carbon and carbon-hydrogen bonds

V. Barone, S. Fliszar, 1996 .

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

V. Barone, S. Rampino, T. D. Marforio, 2023, ACS Earth and Space Chemistry.

Vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of pyrrole and furan

Vincenzo Barone, V. Barone, 2004 .

Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory

Caterina Benzi, Vincenzo Barone, Michele Pavone, 2004, Magnetic resonance in chemistry : MRC.

Nonadiabatic photodynamics of phenol on a realistic potential energy surface by a novel multilayer Gaussian MCTDH program.

V. Barone, D. Skouteris, 2015, Chemical physics letters.

A new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules.

V. Barone, D. Skouteris, 2014, The Journal of chemical physics.

A Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer-Draw Graphical Interface.

V. Barone, D. Presti, A. Pedone, 2017, Journal of chemical theory and computation.

Transverse-Spin Quark Distributions from Asymmetry Data and Symmetry Arguments

Vincenzo Barone, Franco Bradamante, Anna Martin, 2021, Symmetry.

A novel beam–spin asymmetry in double-hadron inclusive lepto-production

V. Barone, M. Anselmino, A. Kotzinian, 2011, 1112.2604.

Double hadron lepto-production in the current and target fragmentation regions

V. Barone, M. Anselmino, A. Kotzinian, 2011, 1109.1132.

On the QCD evolution of the transversity distribution

V. Barone, 1997, hep-ph/9703343.

Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects.

V. Barone, Balasubramanian Chandramouli, C. Cappelli, 2019, The Journal of chemical physics.

Duschinsky, Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene.

V. Barone, C. Cappelli, F. Santoro, 2013, Journal of chemical theory and computation.

A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications.

Vincenzo Barone, Chiara Cappelli, Filippo Lipparini, 2013, The Journal of chemical physics.

Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: reaction field, cavity field and nonequilibrium effects.

F. Lipparini, V. Barone, C. Cappelli, 2011, The Journal of chemical physics.

Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

V. Barone, Alberto Baiardi, J. Bloino, 2017, Journal of chemical theory and computation.

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach.

G. Prampolini, V. Barone, S. Monti, 2011, Physical chemistry chemical physics : PCCP.

Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods.

V. Barone, Alberto Baiardi, J. Bloino, 2016, Journal of chemical theory and computation.

Discrete variable representation of the Smoluchowski equation using a sinc basis set.

V. Barone, A. Piserchia, 2015, Physical chemistry chemical physics : PCCP.

Computational tools for the interpretation of electron spin resonance spectra in solution

M. Zerbetto, A. Polimeno, V. Barone, 2013 .

Realistic Modeling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties.

G. Prampolini, V. Barone, S. Monti, 2011 .

Theoretical multilevel approach for studying the photophysical properties of organic dyes in solution.

G. Prampolini, V. Barone, S. Monti, 2010, Physical chemistry chemical physics : PCCP.

Unraveling the role of stereo-electronic, dynamical, and environmental effects in tuning the structure and magnetic properties of glycine radical in aqueous solution at different pH values.

V. Barone, N. Rega, G. Brancato, 2007, Journal of the American Chemical Society.

Interplay of intrinsic, environmental, and dynamic effects in tuning the EPR parameters of nitroxides: further insights from an integrated computational approach.

V. Barone, P. Cimino, Michele Pavone, 2007, The journal of physical chemistry. B.

Structure and conformational behavior of biopolymers by density functional calculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and poly-alpha-aminoisobutyric acid in vacuo.

G. Scuseria, V. Barone, R. Improta, 2001, Journal of the American Chemical Society.

Organic solvent simulations under non-periodic boundary conditions: A library of effective potentials for the GLOB model

V. Barone, G. Mancini, Balasubramanian Chandramouli, 2015 .

Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach

J. Tomasi, V. Barone, C. Cappelli, 2013 .

Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model

V. Barone, M. Cossi, F. Aquilante, 2003 .

A NEW GLOBAL ANALYSIS OF DIS DATA AND THE STRANGE SEA DISTRIBUTION a

V. Barone, F. Zomer, C. Pascaud, 2000 .

Interplay of stereoelectronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: further insights from a first principle dynamical approach.

Vincenzo Barone, Paola Cimino, Michele Pavone, 2006, Journal of the American Chemical Society.

Melanin-Inspired Organic Electronics: Electroluminescence in Asymmetric Triazatruxenes.

Vincenzo Barone, Mario Barra, Laura Ricciotti, 2015, ChemPlusChem.

Structural, thermodynamic, and magnetic properties of adducts between TEMPO radical and alcohols in solution: New insights from DFT and discrete–continuum solvent models

V. Barone, P. Cimino, Michele Pavone, 2006 .

A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants

V. Barone, E. Langella, N. Rega, 2005, Proteins.

Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches

V. Barone, Michele Pavone, F. Angelis, 2004 .

Electron transport properties of diarylethene photoswitches by a simplified NEGF-DFT approach.

I. Cacelli, V. Barone, A. Ferretti, 2014, The journal of physical chemistry. B.

Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach.

I. Cacelli, V. Barone, A. Ferretti, 2013, Physical chemistry chemical physics : PCCP.

Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical

V. Barone, Zoi Salta, M. Kieninger, 2019, Theoretical Chemistry Accounts.

In Silico Study of Molecular-Engineered Nanodevices: A Lockable Light-Driven Motor in Dichloromethane Solution

V. Barone, G. Mancini, G. Brancato, 2013 .

Neutral molecular shuttle in acetonitrile dilute solution investigated by molecular dynamics and density functional theory

V. Barone, G. Mancini, N. Sanna, 2012 .

Density Functional Modeling of Double Exchange Interactions in Transition Metal Complexes. Calculation of the Ground and Excited State Properties of [Fe2(OH)3(tmtacn)2]2+

V. Barone, I. Ciofini, F. Totti, 1998 .

SOLVENT EFFECTS ON THE CONFORMATIONAL BEHAVIOR OF MODEL PEPTIDES. A COMPARISON BETWEEN DIFFERENT CONTINUUM MODELS

V. Barone, C. Adamo, V. Dillet, 1996 .

Theoretical and computational chemistry in Italy: an overview

V. Barone, 2007 .

Model Clusters and Electronic Characteristics of Deep‐Level Impurities in Silicon

V. Barone, N. Russo, M. Toscano, 1988 .

Theoretical study of a molecular junction with asymmetric current/voltage characteristics

I. Cacelli, V. Barone, A. Ferretti, 2012 .

Theoretical and computational chemistry in Italy

V. Barone, 2016 .

Conformational behavior of macromolecules in solution. Homopolypeptides of α-aminoisobutyric acid as test cases

C. Alemán, V. Barone, R. Improta, 2001 .

Three-dimensional diabatic models for the ππ* → nπ* excited-state decay of uracil derivatives in solution

V. Barone, R. Improta, F. Santoro, 2009 .

Length-scale dependence of protein hydration-shell density.

V. Barone, A. Amadei, I. Daidone, 2020, Physical chemistry chemical physics : PCCP.

Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules

Vincenzo Barone, Claude Pouchan, Nadia Rega, 2005, J. Comput. Chem..

Structural versatility of peptides from Cα,α-disubstituted glycines. Preferred conformation of the Cα,α-dibenzylglycine residue

V. Barone, C. Toniolo, M. Crisma, 1990 .

An improved iterative solution to solve the electrostatic problem in the polarizable continuum model

Christian Silvio Pomelli, Jacopo Tomasi, Vincenzo Barone, 2001 .

Bottom-Up Approach to Innovative Memory Devices: II. Molecular Adsorption on Electrodes and the Asymmetric Response

V. Barone, M. Causà, I. Pino, 2010 .

Bottom-Up Approach to Innovative Memory Devices: I. Intrinsic and Environmental Effects on the Molecular Component

V. Barone, M. Causà, L. Sementa, 2008 .

A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects.

Vincenzo Barone, Julien Bloino, Alberto Baiardi, 2014, The Journal of chemical physics.

Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental and theoretical assessment.

V. Barone, M. Coreno, C. Grazioli, 2015, The Journal of chemical physics.

A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond

V. Barone, N. Tasinato, Marco Fusè, 2021, Molecules.

Theoretical evidence of metal-induced structural distortions in a series of bipyrimidine-based ligands.

V. Barone, J. Malval, C. Latouche, 2015, Dalton transactions.

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

V. Barone, Zoi Salta, N. Tasinato, 2023, Journal of chemical theory and computation.

Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells.

V. Barone, N. Rega, G. Brancato, 2006, The Journal of chemical physics.

Gas-Phase Computational Spectroscopy: The Challenge of the Molecular Bricks of Life.

V. Barone, C. Puzzarini, 2022, Annual review of physical chemistry.

Conformational characterization of lanthanide(III)-DOTA complexes by ab initio investigation in vacuo and in aqueous solution.

V. Barone, G. Moro, A. Villa, 2002, Journal of the American Chemical Society.

Acid-base and metal ion complex formation properties of polymers containing amino acid residues

V. Barone, S. Corezzi, R. Barbucci, 1986 .

A plane wave implementation of the polarizable continuum model

V. Barone, M. Cossi, N. Rega, 2000 .

The interplay between ππ*/nπ* excited states in gas-phase thymine: a quantum dynamical study.

V. Barone, R. Improta, D. Picconi, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Recent Advances in Density Functional Methods Part III

Vincenzo Barone, Piercarlo Fantucci, V. Barone, 2002 .

PROTON-TRANSFER IN SMALL MODEL SYSTEMS - A DENSITY-FUNCTIONAL STUDY

V. Barone, C. Adamo, L. Orlandini, 1995 .

Catalytic and bulk solvent effects on proton transfer: Formamide as a case study

Vincenzo Barone, Carlo Adamo, Maurizio Cossi, 1997 .

Theoretical approach to the structure and hyperfine coupling constants of nonrigid radicals: the case of dihydronitrosyl radical

V. Barone, A. Grand, R. Subra, 1993 .

Model Hamiltonians in the study of chemisorption and catalysis

V. Barone, N. Russo, G. Abbate, 1985 .

Photoexcitation and relaxation kinetics of molecular systems in solution: towards a complete in silico model.

V. Barone, A. Amadei, I. Daidone, 2016, Physical chemistry chemical physics : PCCP.

Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation

V. Barone, P. Carbonnière, 2004 .

Understanding electron transfer across negatively-charged Aib oligopeptides.

V. Barone, F. Formaggio, R. Improta, 2005, Journal of Physical Chemistry B.

Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine.

V. Barone, C. Cappelli, J. Bloino, 2013, Chirality.

Excited states behavior of nucleobases in solution: insights from computational studies.

V. Barone, R. Improta, 2015, Topics in current chemistry.

Quantum dynamics of the ultrafast pi pi*/n pi* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile.

V. Barone, R. Improta, F. Santoro, 2009, The journal of physical chemistry. B.

Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods

Vincenzo Barone, Carlo Adamo, V. Barone, 1998, J. Comput. Chem..

Structural and electronic origin of the conformational behavior of biphenyl-like α-diimine ligands. A theoretical study

V. Barone, N. Russo, S. Fliszar, 1988 .

Separation between fast and slow polarizations in continuum solvation models

Vincenzo Barone, Maurizio Cossi, V. Barone, 2000 .

Unraveling solvent effects on the electronic absorption spectra of TRITC fluorophore in solution: a theoretical TD-DFT/PCM study.

V. Barone, A. Pedone, 2010, Physical chemistry chemical physics : PCCP.

Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study.

G. Prampolini, V. Barone, S. Monti, 2010, Physical chemistry chemical physics : PCCP.

Gluon spin in a quark model

V. Barone, A. Drago, T. Calarco, 1998 .

Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality

Vincenzo Barone, Giordano Mancini, Sergio Rampino, 2018, J. Comput. Chem..

Anharmonicity Effects in IR Spectra of [Re(X)(CO)3(α-diimine)] (α-diimine = 2,2'-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States.

V. Barone, M. Biczysko, S. Záliš, 2015, The journal of physical chemistry. A.

Virtual Eyes Designed for Quantitative Spectroscopy of Inorganic Complexes: Vibronic Signatures in the Phosphorescence Spectra of Terpyridine Derivatives.

V. Barone, C. Latouche, A. Baiardi, 2015, The journal of physical chemistry. B.

Reassessment of the Thermodynamic, Kinetic, and Spectroscopic Features of Cyanomethanimine Derivatives: A Full Anharmonic Perturbative Treatment.

V. Barone, F. Vazart, C. Latouche, 2015, Journal of chemical theory and computation.

Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes

V. Barone, 2004 .

Bond orbital models: II. Construction of zero-non-bonding-overlap hybrids and their use in approximate molecular computations

V. Barone, G. Re, G. Abbate, 1983 .

A polarizable continuum approach for the study of heterogeneous dielectric environments.

Roberto Improta, Vincenzo Barone, Maurizio Cossi, 2006, The Journal of chemical physics.

Conformational behaviour of phenylpyrimidines. a quantum mechanical study

V. Barone, N. Russo, F. Lelj, 1985 .

Structural versatility of peptides containing C alpha, alpha-dialkylated glycines: conformational energy computations, i.r. absorption and 1H n.m.r. analysis of 1-aminocyclopropane-1-carboxylic acid homopeptides.

V. Barone, C. Toniolo, M. Crisma, 1989, International journal of biological macromolecules.

LINEAR OLIGOPEPTIDES .177. STRUCTURAL VERSATILITY OF PEPTIDES FROM C-ALPHA,ALPHA-DIALKYLATED GLYCINES - A CONFORMATIONAL ENERGY COMPUTATION AND X-RAY-DIFFRACTION STUDY OF HOMOPEPTIDES FROM 1-AMINOCYCLOHEXANE-1-CARBOXYLIC ACID

Vincenzo Barone, Antonello Santini, Francesco Lelj, 1988 .

Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case.

V. Barone, R. Improta, F. Santoro, 2009, The journal of physical chemistry. A.

Toward a reliable computational support to the spectroscopic characterization of excited state intramolecular proton transfer: [2,2′-bipyridine]-3,3′-diol as a test case

V. Barone, N. Sanna, A. Palma, 2003 .

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

V. Barone, Giorgia Ceselin, N. Tasinato, 2023, The journal of physical chemistry. A.

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, 2023, The journal of physical chemistry letters.

Connection between distribution and fragmentation functions

V. Barone, A. Drago, B. Ma, 2000, hep-ph/0011334.

Absorption spectra of natural pigments as sensitizers in solar cells by TD-DFT and MRPT2: protonated cyanidin.

V. Barone, A. Ferretti, I. Pino, 2012, Physical chemistry chemical physics : PCCP.

Hydrodynamic modeling of diffusion tensor properties of flexible molecules

Vincenzo Barone, Mirco Zerbetto, Antonino Polimeno, 2009, J. Comput. Chem..

UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach

V. Barone, R. Improta, F. Santoro, 2007 .

Computational evidence for a variable first shell coordination of the cadmium(II) ion in aqueous solution.

V. Barone, G. Chillemi, G. Mancini, 2005, The journal of physical chemistry. B.

From concepts to algorithms for the treatment of large amplitude internal motions and unimolecular reactions

V. Barone, C. Minichino, 1995 .

New Strategies for Computational Rotational Spectroscopy

V. Barone, C. Puzzarini, Emanuele Penocchio, 2016 .

Traveling Waves in Elastic Rods with Arbitrary Curvature and Torsion

Vincenzo Barone, Mark J. Ablowitz, Silvana De Lillo, 2012, J. Nonlinear Sci..

Magnetic interactions in phenyl-bridged nitroxide diradicals: conformational effects by multireference and broken symmetry DFT approaches.

I. Cacelli, G. Prampolini, V. Barone, 2009, The journal of physical chemistry. A.

Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes.

V. Barone, G. Moro, M. Biczysko, 2014, Journal of chemical theory and computation.

Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies

Vincenzo Barone, Carlo Adamo, V. Barone, 2000, J. Comput. Chem..

Integrated Computational Strategies for UV/vis Spectra of Large Molecules in Solution

A. Polimeno, V. Barone, 2008 .

Proton transfer in excited electronic states: environmental effects on the tautomerization of 2-pyridone

V. Barone, C. Adamo, 1994 .

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

V. Barone, 2023, Journal of chemical theory and computation.

Bringing Machine-Learning Enhanced Quantum Chemistry and Microwave Spectroscopy to Conformational Landscape Exploration: the Paradigmatic Case of 4-Fluoro-Threonine.

V. Barone, G. Mancini, J. Alonso, 2023, Chemistry.

Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry, and artificial intelligence: The puzzling case of homocysteine.

V. Barone, G. Mancini, C. Puzzarini, 2022, The Journal of chemical physics.

Exploring the Maze of Cycloserine Conformers in the Gas Phase Guided by Microwave Spectroscopy and Quantum Chemistry.

V. Barone, J. Alonso, C. Puzzarini, 2021, The journal of physical chemistry. A.

On the shapes of weakly adsorbed two-dimensional clusters

V. Barone, G. Re, N. Montella, 1980 .

Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach

Roberto Improta, Vincenzo Barone, Nadia Rega, 2004 .

Structural and conformational investigation of nemorosone : A combined X-ray and quantum mechanical study

V. Barone, Michele Pavone, B. Pagano, 2008 .

Solvent Polarity and pH Effects on the Magnetic Properties of Ionizable Nitroxide Radicals: A Combined Computational and Experimental Study of 2,2,5,5-Tetramethyl-3-carboxypyrrolidine and 2,2,6,6-Tetramethyl-4-carboxypiperidine Nitroxides

V. Barone, L. Franco, R. Improta, 2002 .

Interplay of Electronic, Environmental, and Vibrational Effects in Determining the Hyperfine Coupling Constants of Organic Free Radicals

V. Barone, R. Improta, 2004 .

Parameterization and validation of an accurate force-field for the simulation of alkylamine functionalized silicon (111) surfaces.

I. Cacelli, G. Prampolini, V. Barone, 2010, Physical chemistry chemical physics : PCCP.

Theoretical investigation of the EPR spectrum of the cyclopropyl radical

V. Barone, A. Grand, R. Subra, 1993 .

CONFORMATIONAL BEHAVIOR AND MAGNETIC-PROPERTIES OF ORGANIC RADICALS DERIVED FROM AMINO-ACID-RESIDUES - THE DIPEPTIDE ANALOG OF GLYCINE RADICAL

V. Barone, C. Adamo, M. Fontecave, 1995 .

Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer

V. Barone, Marco Fusè, Yunjie Xu, 2020, Angewandte Chemie.

Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution

V. Barone, R. Improta, N. Rega, 2008 .

On the interaction of halogen atoms with (111) and (100) surfaces of silicon

V. Barone, N. Russo, M. Toscano, 1986 .

Theoretical study of oxygen chemisorption on (111) and (100) silicon surfaces

V. Barone, N. Russo, M. Toscano, 1985 .

Ab initio study of the nitronyl and imino nitroxides. Relation between electronic structure and magnetic properties in metal-nitroxide complexes

V. Barone, A. Grand, R. Subra, 1991 .

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

Mihály Kállay, V. Barone, M. Kállay, 2023, J. Comput. Chem..

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

V. Barone, S. Rampino, E. Martínez-Núñez, 2023, ACS Earth and Space Chemistry.

RETRACTED: Flavor asymmetry of the polarized light sea: models vs. data

V. Barone, A. Drago, T. Calarco, 2003, hep-ph/0306225.

Comparative Static and Dynamic Study of a Prototype SN2 Reaction.

V. Barone, C. Adamo, Michele Pavone, 2006, Journal of chemical theory and computation.

Erratum: “Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution” [J. Chem. Phys.126, 084509 (2007)]

V. Barone, R. Improta, J. Bloino, 2007 .

Development and Application of time dependent and time independent models for the study of spectroscopic properties in compounds of biological interest

V. Barone, F. Sica, A. Vitagliano, 2008 .

Low-lying electronic excitations of a water-soluble BODIPY: from the gas phase to the solvated molecule

V. Barone, W. Andreoni, F. Trani, 2016, Theoretical Chemistry Accounts.

Virtual reality tools for advanced modeling

Vincenzo Barone, Giordano Mancini, Sergio Rampino, 2019, 15th International Conference on Concentrator Photovoltaic Systems (CPV-15).

Magnetic coupling in bis-nitronylnitroxide radicals: The role of aromatic bridges.

I. Cacelli, V. Barone, A. Ferretti, 2009, The Journal of chemical physics.

Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals.

I. Cacelli, V. Barone, A. Ferretti, 2008, The Journal of chemical physics.

Mapping the many-electron generalised spin-exchange Hamiltonian to accurate post-HF calculations

V. Barone, I. Ciofini, C. Adamo, 2005 .

A microscopic approach to the structure and thermodynamic properties of peptides and proteins

V. Barone, F. Fraternali, P. Amodeo, 1990 .

Oxygen adsorption on β-quartz model surfaces: some insights from density functional theory calculations and semiclassical time-dependent dynamics.

V. Barone, N. Sanna, M. Cacciatore, 2012, The journal of physical chemistry. A.

Magnetic properties of nitroxide spin probes: reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches.

V. Barone, Michele Pavone, M. Biczysko, 2010, The journal of physical chemistry. B.

A combined theoretical and experimental approach to determining order parameters of solutes in liquid crystals from 13C NMR data.

V. Barone, C. Zannoni, M. Cossi, 2005, The journal of physical chemistry. B.

Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires.

V. Barone, P. Maddalena, F. Trani, 2008, The Journal of chemical physics.

An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features.

V. Barone, Michele Pavone, C. Latouche, 2018, Physical chemistry chemical physics : PCCP.

Simulating DNA hybridization on an amine-functionalized silicon substrate.

I. Cacelli, G. Prampolini, V. Barone, 2010, The journal of physical chemistry. B.

Coverage-Dependent Architectures of Iron Phthalocyanine on Ag(110): a Comprehensive STM/DFT Study

V. Barone, Michele Pavone, F. Sedona, 2010 .

Role of surface oxygen vacancies in photoluminescence of tin dioxide nanobelts

Vincenzo Barone, Fabio Trani, P. Maddalena, 2009, Microelectron. J..

Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)(n) polypeptides.

Caterina Benzi, Roberto Improta, Vincenzo Barone, 2002, Journal of the American Chemical Society.

Sensitivity of peptide conformation to methods and geometrical parameters. A comparative ab initio and molecular mechanics study of oligomers of .alpha.-aminoisobutyric acid

V. Barone, F. Fraternali, P. Cristinziano, 1990 .

Ultrasound-induced transformation of fluorescent organic nanoparticles from a molecular rotor into rhomboidal nanocrystals with enhanced emission.

V. Barone, D. Guldi, T. Torres, 2014, Chemical communications.

Magneto-structural relationships for radical cation and neutral pyridinophane structures with intrabridgehead nitrogen atoms. An integrated experimental and quantum mechanical study.

V. Barone, P. Cimino, J. Saven, 2009, Journal of Physical Chemistry B.

Probing Liquid-Ordered and Disordered Phases in Lipid Model Membranes: A Combined Theoretical and Spectroscopic Study of a Fluorescent Molecular Rotor

V. Barone, Gianluca Del Frate, F. Cardarelli, 2022, The journal of physical chemistry. B.

Theoretical Study of the X2NO Systems (X = F, Cl, Br, I): Effects of Halogen Substitution on Structural and Spectroscopic Properties.

V. Barone, C. Puzzarini, 2009, Journal of chemical theory and computation.

Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing.

I. Cacelli, G. Prampolini, V. Barone, 2011, Physical chemistry chemical physics : PCCP.

DNA hybridization mechanism on silicon nanowires: A molecular dynamics approach.

I. Cacelli, G. Prampolini, V. Barone, 2010, Molecular bioSystems.

Extracting the strange density from xF3

V. Barone, M. Genovese, U. D’Alesio, 1995 .

Non-universality of structure functions and measurement of the strange sea density

Marco Genovese, Enrico Predazzi, V. Barone, 1993 .

Heavy quarks in charged-current deep inelastic scattering: a systematic phenomenological study

V. Barone, M. Genovese, 1996, hep-ph/9601385.

Leptoproduction of charm revisited

V. Barone, M. Genovese, E. Predazzi, 1994 .

Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model.

V. Barone, J. Bloino, Franco Egidi, 2012, Journal of chemical theory and computation.

On the competition between weak O-H···F and C-H···F hydrogen bonds, in cooperation with C-H···O contacts, in the difluoromethane - tert-butyl alcohol cluster.

V. Barone, N. Tasinato, C. Puzzarini, 2017, Journal of molecular spectroscopy.

Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective.

V. Barone, N. Tasinato, M. Mendolicchio, 2016, Canadian journal of chemistry.

CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.

V. Barone, P. Cimino, M. Biczysko, 2015, Journal of chemical theory and computation.

Molecular structure and spectroscopic signatures of acrolein: theory meets experiment.

V. Barone, M. Biczysko, C. Puzzarini, 2014, The journal of physical chemistry. A.

Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil.

V. Barone, C. Puzzarini, 2011, Physical chemistry chemical physics : PCCP.

Noncovalent interactions in the gas phase: the anisole-phenol complex.

V. Barone, M. Biczysko, J. Bloino, 2011, The journal of physical chemistry. A.

Precursors of the RNA World in Space: Detection of (Z)-1,2-ethenediol in the Interstellar Medium, a Key Intermediate in Sugar Formation

V. Barone, L. Bizzocchi, C. Puzzarini, 2022, The Astrophysical Journal Letters.

Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach

V. Barone, I. Carnimeo, M. Pagliai, 2016, J. Comput. Chem..

Extracting the strange density from xF3

V. Barone, M. Genovese, U. D’Alesio, 1995, hep-ph/9506420.

Environmental effects in computational spectroscopy: accuracy and interpretation.

V. Barone, M. Biczysko, A. Pedone, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

Fractional populations of individual conformers in multidihedral systems: A J coupling constant approach

V. Barone, G. Abbate, F. Lelj, 1985 .

Nonstandard time reversal and transverse single spin asymmetries

Ferrara, Torino, Cagliari, 2002, hep-ph/0209073.

Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: the Zn(II) ion in aqueous solution as a case study.

V. Barone, N. Rega, P. Caruso, 2011, The Journal of chemical physics.

junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes.

V. Barone, C. Puzzarini, S. Alessandrini, 2021, Journal of chemical theory and computation.

Vibrational spectra of difluorosilane from a hybrid ab initio and DFT quartic force field

V. Barone, D. Bégué, C. Pouchan, 2005 .

Vibrational Modulation Effects on EPR Spectra

V. Barone, A. Grand, R. Subra, 1996 .

SU(1,1) Spectrum Generating Algebra for the Quantum Damped Harmonic Oscillator

V. Barone, Pasquale Sodano, V. Penna, 1991 .

Structure and magnetic properties of aza-aromatic triplet states. The case of quinoxaline

V. Barone, A. Matteo, G. Giacometti, 2001 .

Solvent effects on electron-driven proton-transfer processes: adenine-thymine base pairs.

V. Barone, R. Improta, M. Biczysko, 2012, Physical chemistry chemical physics : PCCP.

Silicon Nanocrystal Functionalization: Analytic Fitting of DFTB Parameters.

Vincenzo Barone, Fabio Trani, V. Barone, 2011, Journal of chemical theory and computation.

Dual fluorescence through Kasha's rule breaking: an unconventional photomechanism for intracellular probe design.

V. Barone, G. Cerullo, F. Beltram, 2015, The journal of physical chemistry. B.

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach.

G. Prampolini, V. Barone, S. Monti, 2011, Physical chemistry chemical physics : PCCP.

Graphical Interfaces and Virtual Reality for Molecular Sciences

Vincenzo Barone, Giordano Mancini, Daniele Licari, 2013 .

Reversible trans-alkylation mechanisms at homogeneous catalytic systems investigated by a combined DFT and ASM-NEDA approach

V. Barone, G. Talarico, C. De Rosa, 2023, Molecular Catalysis.

UV-vis spectra of the anticancer camptothecin family drugs in aqueous solution: specific spectroscopic signatures unraveled by a combined computational and experimental study.

V. Barone, G. Chillemi, A. Desideri, 2009, The journal of physical chemistry. B.

Photoinduced symmetry-breaking intramolecular charge transfer in a quadrupolar pyridinium derivative.

V. Barone, C. Fortuna, F. Elisei, 2014, Physical chemistry chemical physics : PCCP.

Phenomenology of SIDIS unpolarized cross sections and azimuthal asymmetries

V. Barone, 2012, 1203.6218.

The conformational behavior of polyglycine as predicted by a density functional model with periodic boundary conditions

G. Scuseria, V. Barone, R. Improta, 2001 .

Point-by-point extraction of parton distribution functions from SIDIS single transverse-spin asymmetries

V. Barone, F. Bradamante, Anna Martin, 2017, 1702.01038.

Direct extraction of the Sivers distributions from spin asymmetries in pion and kaon leptoproduction

V. Barone, F. Bradamante, Anna Martin, 2017, 1701.08283.

Measurement of $P_T$-weighted Sivers asymmetries in leptoproduction of hadrons

V. Barone, K. Augsten, M. Tasevsky, 2018, 1809.02936.

Theoretical Study of the X2NO Systems (X = F, Cl, Br, I): Effects of Halogen Substitution on Structural and Spectroscopic Properties.

V. Barone, C. Puzzarini, 2009, Journal of chemical theory and computation.

Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F(2)CN and F(2)BO case.

V. Barone, C. Puzzarini, 2008, Physical chemistry chemical physics : PCCP.

Pulse ENDOR and density functional theory on the peridinin triplet state involved in the photo-protective mechanism in the peridinin-chlorophyll a-protein from Amphidinium carterae.

V. Barone, D. Carbonera, G. Agostini, 2008, Biochimica et biophysica acta.

Machine Learning of Potential-Energy Surfaces Within a Bond-Order Sampling Scheme

Vincenzo Barone, Sergio Rampino, Daniele Licari, 2019, ICCSA.

Representation of potential energy surfaces by discrete polynomials: proton transfer in malonaldehyde

V. Barone, C. Adamo, V. Aquilanti, 2000 .

Trichocyanines: a Red-Hair-Inspired Modular Platform for Dye-Based One-Time-Pad Molecular Cryptography

Alessandra Napolitano, Marco d’Ischia, Orlando Crescenzi, 2015, ChemistryOpen.