BARONE, Vincenzo
 Distribuzione geografica
Continente #
EU - Europa 1.608
NA - Nord America 720
AS - Asia 322
AF - Africa 18
SA - Sud America 9
Totale 2.677
Nazione #
IT - Italia 858
US - Stati Uniti d'America 704
IE - Irlanda 384
VN - Vietnam 135
DE - Germania 81
JP - Giappone 44
AT - Austria 42
SE - Svezia 42
IN - India 33
FR - Francia 29
CZ - Repubblica Ceca 23
RU - Federazione Russa 23
ES - Italia 22
CN - Cina 19
NL - Olanda 16
BE - Belgio 15
UA - Ucraina 15
IR - Iran 12
GB - Regno Unito 11
HK - Hong Kong 11
ID - Indonesia 11
CA - Canada 9
FI - Finlandia 9
PK - Pakistan 9
PL - Polonia 9
TW - Taiwan 9
KR - Corea 7
DZ - Algeria 6
HU - Ungheria 6
MX - Messico 6
IQ - Iraq 5
CM - Camerun 4
CY - Cipro 4
DK - Danimarca 4
IL - Israele 4
SG - Singapore 4
YE - Yemen 4
CO - Colombia 3
LU - Lussemburgo 3
MD - Moldavia 3
PE - Perù 3
TH - Thailandia 3
BR - Brasile 2
CI - Costa d'Avorio 2
GR - Grecia 2
KE - Kenya 2
PH - Filippine 2
PT - Portogallo 2
RO - Romania 2
RS - Serbia 2
SK - Slovacchia (Repubblica Slovacca) 2
TR - Turchia 2
BG - Bulgaria 1
BI - Burundi 1
CH - Svizzera 1
CL - Cile 1
EG - Egitto 1
ET - Etiopia 1
HN - Honduras 1
HR - Croazia 1
KZ - Kazakistan 1
MU - Mauritius 1
PS - Palestinian Territory 1
QA - Qatar 1
SA - Arabia Saudita 1
Totale 2.677
Città #
Dublin 384
Ashburn 249
Milan 168
Dong Ket 135
Voghera 107
Boardman 102
Pisa 89
Scuola 75
Council Bluffs 50
San Giuliano Terme 47
Vienna 39
Stockholm 36
Bremen 35
Tokyo 23
Mountain View 16
Rome 16
Cusano Milanino 14
Livorno 13
Houston 12
Seattle 12
Trento 12
Bologna 11
Padova 11
Boston 10
Udine 10
Florence 9
Santa Maria a Monte 9
Helsinki 8
Naples 8
Islamabad 7
New York 7
Palo Alto 7
Turin 7
Venice 7
Ann Arbor 6
Budapest 6
Frankfurt am Main 6
Pontedera 6
Trieste 6
Barcelona 5
Brescia 5
Cesena 5
Essen 5
Gatchina 5
Nashville 5
St Petersburg 5
West Lafayette 5
Arezzo 4
Berlin 4
Bogor 4
Central 4
Edmonton 4
Havre de Grace 4
Hsinchu 4
Kolkata 4
Kreischa 4
Los Angeles 4
Moscow 4
Paris 4
Prague 4
San Vendemiano 4
Sanaa 4
Scandicci 4
Sedrano 4
Wroclaw 4
Ancona 3
Andover 3
Ariano Irpino 3
Bengaluru 3
Bochum 3
Chennai 3
Chicago 3
Chisinau 3
Delhi 3
Fairfield 3
Indore 3
Las Vegas 3
Lima 3
London 3
Luxembourg 3
Madison 3
Mumbai 3
Nottingham 3
Palermo 3
Rehovot 3
San Jose 3
Sha Tin Wai 3
Shenzhen 3
Singapore 3
Sunnyvale 3
Tangerang 3
Valencia 3
Valladolid 3
Woodbridge 3
Zhongli District 3
Aalst 2
Abidjan 2
Aguascalientes 2
Albuquerque 2
Aversa 2
Totale 1.987
Nome #
Methods for Calculating Partition Functions of Molecules Involving Large Amplitude and/or Anharmonic Motions, file e3aacdfe-ecac-4c98-e053-3705fe0acb7e 100
A new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules, file e3aacdfd-b692-4c98-e053-3705fe0acb7e 87
A new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules, file e3aacdfe-34f0-4c98-e053-3705fe0acb7e 82
Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects, file e3aacdfd-f8c3-4c98-e053-3705fe0acb7e 76
A general time-dependent route to Resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects, file e3aacdfe-c1e0-4c98-e053-3705fe0acb7e 66
Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm, file 1ea68cb7-7737-4111-9d3a-6d17d54f8cd9 65
Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity, file e3aacdfe-4dc9-4c98-e053-3705fe0acb7e 58
The Italian National Project of Astrobiology - Life in Space - Origin, Presence, Persistence of Life in Space, from Molecules to Extremophiles, file e3aacdfe-75fd-4c98-e053-3705fe0acb7e 56
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, file 045fe572-c6b3-45d4-86a5-9e4c128cc192 52
General formulation of vibronic spectroscopy in internal coordinates, file e3aacdfe-1021-4c98-e053-3705fe0acb7e 50
Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality, file e3aacdfe-23bd-4c98-e053-3705fe0acb7e 50
Tailor-made computational protocols for precise characterization of small biological building blocks using QM and MM approaches, file e3aacdfe-1470-4c98-e053-3705fe0acb7e 46
Origin invariance in vibrational resonance Raman optical activity, file e3aacdfe-364e-4c98-e053-3705fe0acb7e 45
The role of state-of-the-art quantum-chemical calculations in astrochemistry : formation route and spectroscopy of ethanimine as a paradigmatic case, file e3aacdfd-f109-4c98-e053-3705fe0acb7e 43
Chemical bonding in cuprous complexes with simple nitriles: Octet rule and resonance concepts: Versus quantitative charge-redistribution analysis, file e3aacdfe-170a-4c98-e053-3705fe0acb7e 42
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, file e3aacdfe-2e9f-4c98-e053-3705fe0acb7e 41
Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach, file e3aacdfe-2ea0-4c98-e053-3705fe0acb7e 39
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges, file e3aacdfe-2143-4c98-e053-3705fe0acb7e 38
Accurate Simulation of Resonance-Raman Spectra of Flexible Molecules: An Internal Coordinates Approach, file e3aacdfe-7bf0-4c98-e053-3705fe0acb7e 37
Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry and artificial intelligence: the puzzling case of homocysteine, file ca16f987-0388-47ed-854f-f68939273d6b 36
Interplay of stereo-electronic, vibronic and environmental effects in tuning the chiroptical properties of an Ir(III) cyclometalated N-heterocyclic carbene, file e3aacdfe-4b6f-4c98-e053-3705fe0acb7e 34
Exploring the maze of cycloserine conformers in the gas phase guided by microwave spectroscopy and quantum chemistry, file e3aacdfe-79da-4c98-e053-3705fe0acb7e 34
A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical : a combined thermodynamic and kinetic study on the competition between OH-addition and H-abstraction reactions, file 5c78e2c7-2cae-49b2-9f54-f18cb0a37f7b 33
Breaking the Hydrophobicity of the MscL Pore: Insights into a Charge-Induced Gating Mechanism, file e3aacdfe-24d8-4c98-e053-3705fe0acb7e 33
Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data, file e3aacdfe-3404-4c98-e053-3705fe0acb7e 33
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), file e3aacdfe-bef0-4c98-e053-3705fe0acb7e 33
Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates, file e3aacdfe-ddc8-4c98-e053-3705fe0acb7e 32
Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The "hidden" Routes to Cresols and Benzaldehyde, file e3aacdfe-458b-4c98-e053-3705fe0acb7e 31
CYANOMETHANIMINE ISOMERS IN COLD INTERSTELLAR CLOUDS: INSIGHTS FROM ELECTRONIC STRUCTURE AND KINETIC CALCULATIONS, file e3aacdfd-b5d8-4c98-e053-3705fe0acb7e 29
Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects, file e3aacdfd-f8c4-4c98-e053-3705fe0acb7e 29
Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality, file e3aacdfe-1ee0-4c98-e053-3705fe0acb7e 29
Probing Liquid-Ordered and Disordered Phases in Lipid Model Membranes: A Combined Theoretical and Spectroscopic Study of a Fluorescent Molecular Rotor, file e3aacdfe-8153-4c98-e053-3705fe0acb7e 29
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects, file e3aacdfe-86ed-4c98-e053-3705fe0acb7e 29
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane, file e3aacdfe-2cc7-4c98-e053-3705fe0acb7e 28
4-Fluoro-Threonine: From Diastereoselective Synthesis to pH-Dependent Conformational Equilibrium in Aqueous Solution, file e3aacdfe-7e4f-4c98-e053-3705fe0acb7e 28
General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups, file e3aacdfe-66f5-4c98-e053-3705fe0acb7e 27
Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection, file e3aacdfe-20f8-4c98-e053-3705fe0acb7e 25
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds, file e3aacdfe-364c-4c98-e053-3705fe0acb7e 25
New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra, file e3aacdfe-66a2-4c98-e053-3705fe0acb7e 25
CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach, file e3aacdfd-f3f5-4c98-e053-3705fe0acb7e 24
Ultraviolet resonance Raman spectroscopy of anthracene: Experiment and theory, file e3aacdfe-6e07-4c98-e053-3705fe0acb7e 24
The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study, file e3aacdfd-fedd-4c98-e053-3705fe0acb7e 23
Dual fluorescence through Kasha's rule breaking: an unconventional photomechanism for intracellular probe design, file e3aacdfe-31ec-4c98-e053-3705fe0acb7e 23
Tuning of dye optical properties by environmental effects: a QM/MM and experimental study, file e3aacdfe-83a0-4c98-e053-3705fe0acb7e 22
Molecular synthons for accurate structural determinations: The equilibrium geometry of 1-chloro-1-fluoroethene, file 8d9f673b-dfb4-4098-9c54-dec43e8cee29 21
Exploiting coordination geometry to selectively predict the r-donor and p-acceptor abilities of ligands: A back-and-forth journey between electronic properties and spectroscopy, file e3aacdfd-ff61-4c98-e053-3705fe0acb7e 21
Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry, file e3aacdfe-dda4-4c98-e053-3705fe0acb7e 21
Integration of Quantum Chemistry, Statistical Mechanics, and Artificial Intelligence for Computational Spectroscopy: The UV–Vis Spectrum of TEMPO Radical in Different Solvents, file ca697f88-5aec-4bbf-9f5b-ccaf07347fc1 20
Nonadiabatic photodynamics of phenol on a realistic potential energy surface by a novel multilayer Gaussian MCTDH program, file e3aacdfd-b5de-4c98-e053-3705fe0acb7e 20
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane, file e3aacdfe-2cc8-4c98-e053-3705fe0acb7e 20
Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface: The Metastable Thione S-Methylide Isomer, file e3aacdfe-4587-4c98-e053-3705fe0acb7e 20
Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer, file e3aacdfe-5b3c-4c98-e053-3705fe0acb7e 20
Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds, file e3aacdfe-606b-4c98-e053-3705fe0acb7e 20
Molecular Perception for Visualization and Computation: The Proxima Library, file e3aacdfe-7f5c-4c98-e053-3705fe0acb7e 20
Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds, file e3aacdfd-ff64-4c98-e053-3705fe0acb7e 19
Fine-tuning of atomic point charges: classical simulations of pyridine in different environments, file e3aacdfe-1cb1-4c98-e053-3705fe0acb7e 19
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, file e3aacdfe-4589-4c98-e053-3705fe0acb7e 19
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, file e3aacdfe-7494-4c98-e053-3705fe0acb7e 19
Origin invariance in vibrational resonance Raman optical activity, file e3aacdfe-364f-4c98-e053-3705fe0acb7e 18
Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions, file e3aacdfe-4be9-4c98-e053-3705fe0acb7e 18
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection, file e3aacdfe-85aa-4c98-e053-3705fe0acb7e 18
Gas-phase formation and isomerization reactions of cyanoacetaldehyde, a prebiotic molecule of astrochemical interest, file d16cf860-81a8-466e-9400-37b15cb2c5d9 17
Exploiting coordination geometry to selectively predict the r-donor and p-acceptor abilities of ligands: A back-and-forth journey between electronic properties and spectroscopy, file e3aacdfe-5492-4c98-e053-3705fe0acb7e 17
Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics, file e3aacdfe-7f5a-4c98-e053-3705fe0acb7e 17
Gliding on Ice in search of accurate and cost-effective computational methods for Astrochemistry on Grains: the puzzling case of the HCN isomerization, file e3aacdfe-952d-4c98-e053-3705fe0acb7e 17
Correct Modeling of Cisplatin: a Paradigmatic Case, file e3aacdfe-1a60-4c98-e053-3705fe0acb7e 16
A computational journey across nitroxide radicals: From structure to spectroscopic properties and beyond, file e3aacdfe-7653-4c98-e053-3705fe0acb7e 16
Unbiased Determination of Absolute Configurations by vis-à-vis Comparison of Experimental and Simulated Spectra: The Challenging Case of Diplopyrone, file e3aacdfe-79b8-4c98-e053-3705fe0acb7e 16
A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications, file e3aacdfe-8698-4c98-e053-3705fe0acb7e 16
General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups, file 72a97501-ccd8-40c8-9e18-2a5589762df7 15
On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes, file e3aacdfe-1638-4c98-e053-3705fe0acb7e 15
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds, file e3aacdfe-364d-4c98-e053-3705fe0acb7e 15
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, file e3aacdfe-9cec-4c98-e053-3705fe0acb7e 15
Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route, file e3aacdfe-cc82-4c98-e053-3705fe0acb7e 15
Gas-phase identification of (Z)-1,2-ethenediol, a key prebiotic intermediate in the formose reaction, file 042307c3-d3f4-4a86-98b8-ba7e4dda1d72 13
Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study, file e3aacdfe-bcf7-4c98-e053-3705fe0acb7e 13
Fast exploration of potential energy surfaces with a joint venture of quantum chemistry, evolutionary algorithms and unsupervised learning, file a8098f49-d989-4980-a638-20ce5fb07ca3 12
Molecular dynamics simulations enforcing nonperiodic boundary conditions: new developments and application to the solvent shifts of nitroxide magnetic parameters, file b2bee6ff-1b73-4274-969b-3aa07673175b 11
Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates, file de1f707f-1b08-4c12-9c53-d1a1a63ffdf3 11
A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications, file e3aacdfe-8699-4c98-e053-3705fe0acb7e 11
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects, file e3aacdfe-86ee-4c98-e053-3705fe0acb7e 11
PROTEUS: an immersive tool for traveling across space and time scales, file 00806fd1-78bc-4882-86fa-51513b9fd794 10
Development, validation, and pilot application of a generalized fluctuating charge model for computational spectroscopy in solution, file cd175477-7cd2-4c52-89b8-3d5b0717f941 10
The role of state-of-the-art quantum-chemical calculations in astrochemistry : formation route and spectroscopy of ethanimine as a paradigmatic case, file e3aacdfd-f10a-4c98-e053-3705fe0acb7e 10
Molecular synthons for accurate structural determinations: The equilibrium geometry of 1-chloro-1-fluoroethene, file e3aacdfe-1531-4c98-e053-3705fe0acb7e 10
Accuracy meets interpretability for computational spectroscopy by means of hybrid and double-hybrid functionals, file e3aacdfe-737c-4c98-e053-3705fe0acb7e 10
Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm, file e3aacdfe-79b6-4c98-e053-3705fe0acb7e 10
Looking for the Elusive Imine Tautomer of Creatinine: Different States of Aggregation Studied by Quantum Chemistry and Molecular Spectroscopy, file e3aacdfe-ea69-4c98-e053-3705fe0acb7e 10
VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra, file e3aacdfe-1cad-4c98-e053-3705fe0acb7e 9
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects, file e3aacdfe-86ef-4c98-e053-3705fe0acb7e 9
State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: Hints on its detection in space, file d0f91b14-cd99-4a6c-9fc9-4e01da051af3 8
Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity, file e3aacdfe-562d-4c98-e053-3705fe0acb7e 8
Toward the detection of cyanoketene in the interstellar medium : new hints from quantum chemistry and rotational spectroscopy, file c92b042b-5999-4334-b776-4c6820e10bb5 7
Erratum: The Italian national project of astrobiology-life in space-origin, presence, persistence of life in space, from molecules to extremophiles (Astrobiology (2020) 20:5 (580-582) DOI: 10.1089/ast.2020.2247), file e3aacdfe-7823-4c98-e053-3705fe0acb7e 7
New prebiotic molecules in the interstellar medium from the reaction between vinyl alcohol and CN radicals: unsupervised reaction mechanism discovery, accurate electronic structure calculations and kinetic simulations, file eef328d7-1eb5-40d4-92c9-f01668d53a99 7
Towards the SMART workflow system for computational spectroscopy, file e3aacdfe-1631-4c98-e053-3705fe0acb7e 6
Gas-phase identification of (Z)-1,2-ethenediol, a key prebiotic intermediate in the formose reaction, file e3aacdfe-8b35-4c98-e053-3705fe0acb7e 6
Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions, file e3aacdfe-1634-4c98-e053-3705fe0acb7e 5
Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route, file e3aacdfe-23c1-4c98-e053-3705fe0acb7e 5
1,2-Disubstituted Planar Chiral Ferrocene Derivatives from Sulfonamide-Directed ortho-Lithiation: Synthesis, Absolute Configuration, and Chiroptical Properties, file e3aacdfe-7e51-4c98-e053-3705fe0acb7e 5
Totale 2.565
Categoria #
all - tutte 8.218
article - articoli 0
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 8.218


Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2020/2021200 4 0 0 0 0 1 12 12 0 23 11 137
2021/2022135 0 5 9 6 11 1 6 17 7 24 12 37
2022/20231.533 165 67 103 144 76 99 33 48 423 38 278 59
2023/2024811 58 48 99 76 82 40 190 65 65 88 0 0
Totale 2.679