CNR Institutional Research Information System

BARONE, VINCENZO
 Distribuzione geografica
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Continente #
NA - Nord America 419
AS - Asia 108
EU - Europa 26
Totale 553
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Nazione #
US - Stati Uniti d'America 412
SG - Singapore 104
GB - Regno Unito 8
CA - Canada 7
FI - Finlandia 6
BE - Belgio 4
LT - Lituania 4
CN - Cina 2
DE - Germania 2
IT - Italia 2
JP - Giappone 1
KR - Corea 1
Totale 553
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Città #
Santa Clara 388
Singapore 81
Helsinki 6
Brussels 4
London 4
Toronto 4
Ottawa 3
Frankfurt am Main 2
Guangzhou 1
Lawrence 1
Naples 1
Rome 1
Tokyo 1
Totale 497
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Nome #
The Italian National Project of Astrobiology-Life in Space-Origin, Presence, Persistence of Life in Space, from Molecules to Extremophiles 17
An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets 14
Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations 13
The ÀÀ*/nÀ* decay in photoexcited pyrimidine nucleobases. A quantum dynamical study Holistic Computational Spectroscopy: innovative concepts, modern tools, strategic vision and challenges 12
The interplay between pipi* and npi* lowest excited states in nonradiative decay of photoexcited thymine 11
Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing 11
Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires 11
The excited states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study 11
Vibronically resolved electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanone: A theoretical study 10
Molecular Dynamics Simulations of the Self-Assembly of Tetraphenylporphyrin-Based Monolayers and Bilayers at a Silver Interface 10
Time-independent approaches to simulate electronic spectra lineshapes. From small molecules to mactrosystems , in Computational Strategies for Spectroscopy: from Small Molecules to Nano Systems 10
Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach 10
Efficient time-independent method for the calculation of resonance Raman spectra in sizeable molecules including Duschinsky and Herzberg-Teller effects 10
Computation of the lineshape of electronic spectra in solution within polarizable continuum models: Accounting for both vibrational structure and inhomogeneous broadening 10
Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study 10
Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach 10
Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra 10
Theoretical Study of the Conformational and Optical Properties of a Fluorescent Sensor Grafted on Apolar Polymer Structures 9
Realistic Modeling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties 9
Cyclic Structural Motifs in 5,6-Dihydroxyindole Polymerization Uncovered: Biomimetic Modular Buildup of a Unique Five-Membered Macrocycle 9
Quantum Dynamics of the Ultrafast pi pi*/n pi* Population Transfer in Uracil and 5-Fluoro-Uracil in Water and Acetonitrile 9
Toward an integrated computational approach for the description of localized physico-chemical properties involving biomolecules 9
Differences in the lineshapes of absorption and emission electronic spectra in gas phase and in polar solution 9
Quantum dynamics of the photodeactivation mechanisms in DNA single nucleobases and oligomers 9
Quantum dynamics of the photodeactivation processes in DNA nucleobases. The pipi*/npi* decay in uracil 9
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 9
Interactions of Nucleotide Bases with Decorated Si Surfaces from Molecular Dynamics Simulations 9
Quantum dynamics of ultrafast photoinduced processes in biological molecules 8
Quantum dynamics of ultrafast photoinduced processes in biological molecules 8
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach 8
Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases 8
Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach 8
Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization 8
An effective method to compute vibrationally resolved optical spectra of large molecules in solution including Duschinsky, temperature and Herzberg-Teller effects 8
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. 8
Chemistry of nitrated lipids: remarkable instability of 9-nitrolinoleic acid in neutral aqueous medium and a novel nitronitrate ester product by concurrent autooxidation/nitric oxide-release pathways 7
On the interpretation of cw-ESR spectra of tempo-palmitate in 5-cyanobipheny 7
Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution 7
A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations 7
The excited states of adenine and thymine nucleoside and nucleotide in aq aueous solution: a comparative study by Time-Dependent DFT calculations 7
Extension of the AMBER Force-Field for the Study of Nitroxide Systems 7
Development and validation of the B3LYP/N07D computational model for structural parameter and magnetic tensors of large free radicals 7
Integrated experimental and theoretical approach for the structural characterization of Hg2+ aqueous solutions 7
Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F2CN and F2BO case 7
Structural effects on the electronic absorption properties of 5,6-dihydroxyindole oligomers: the potential of an integrated experimental and DFT approach to model eumelanin optical properties 7
Accurate First-Principle Prediction of 29Si and 17O NMR Parameters in SiO2 polymorphs: The cases of zeolites Sigma-2 and Ferrierite 7
General approach to compute vibrationally resolved one-photon electronic spectra 7
Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization 7
Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case 6
Bottom-up approach to innovative memory devices. I. Intrinsic and environmental effects on the molecular component 6
Electrostatic effects on cluster simulation of ionic crystals and surfaces 6
Structure and ESR features of a radiation-induced radical in a-glycine crystals 6
A hybrid explicit/implicit solvation model for first principle molecular dynamics simulations in condensed phase 6
The absorption spectra of TA DNA unravelled by quantum mechanical calculations in solution on the (dT)2(dA)2 tetramer 6
Microsolvation of the Zn(II) ion in aqueous solution: an hybrid QM/MM MD approach using non-periodic boundary conditions 6
VIBRATIONALLY RESOLVED LINEAR AND NONLINEAR ELECTRONIC CIRCULAR DICHROISM SPECTRA 6
Accurate and feasible computations of structural and magnetic properties of large free radicals: the PBE0/N07D model 6
An integrated approach for modeling the fluorescence of DMABN in polar environments 6
A discrete/continuum QM/MM/MD study of the triplet state of acetone in aqueous solution 6
An integrated approach for the interpretation of emission fluorescence of DMABN-Crown derivatives in polar environments 6
Density functional study of the SnO2 surface and subsurface sites 6
Accurate TD-DFT calculations of near-edge x-ray and optical absorption spectra of liquid water using non-periodic boundary conditions: The role of self-interaction and long-range effects 6
Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case 6
Structural and conformational investigation of nemorosone: a combined X ray and ab initio study 6
Cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study 6
Structural and dynamical properties of the Hg2+ aqua ion: a Molecular Dynamics study 6
Ab Initio Prediction of the Emission Color in Phosphorescent Iridium(III) Complexes for OLEDs 6
Implementation and validation of DFT-D for molecular vibrations and dynamics: the benzene dimer as a case study 6
Phototransformation of the drug trazodone in aqueous solution 5
Totale 560
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Categoria #
all - tutte 2.028
article - articoli 1.627
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 60
Totale 3.715
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2023/202410 0 0 0 0 0 0 0 0 1 0 8 1
2024/2025550 2 5 87 38 376 42 0 0 0 0 0 0
Totale 560