IRIS
BARONE, VINCENZO
 Distribuzione geografica
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Continente #
NA - Nord America 6.949
EU - Europa 3.436
AS - Asia 1.427
AF - Africa 34
SA - Sud America 5
Continente sconosciuto - Info sul continente non disponibili 2
OC - Oceania 1
Totale 11.854
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Nazione #
US - Stati Uniti d'America 6.855
UA - Ucraina 1.217
SG - Singapore 863
SE - Svezia 529
CN - Cina 509
DE - Germania 422
IT - Italia 382
FI - Finlandia 349
IE - Irlanda 222
GB - Regno Unito 149
NL - Olanda 96
CA - Canada 92
CI - Costa d'Avorio 26
CH - Svizzera 25
IN - India 22
ES - Italia 9
PK - Pakistan 8
JP - Giappone 7
FR - Francia 6
TR - Turchia 6
LV - Lettonia 4
RU - Federazione Russa 4
SA - Arabia Saudita 4
BR - Brasile 3
NO - Norvegia 3
RO - Romania 3
ZA - Sudafrica 3
BE - Belgio 2
EG - Egitto 2
EU - Europa 2
HU - Ungheria 2
IR - Iran 2
LU - Lussemburgo 2
MA - Marocco 2
SK - Slovacchia (Repubblica Slovacca) 2
AT - Austria 1
AU - Australia 1
BG - Bulgaria 1
CZ - Repubblica Ceca 1
DK - Danimarca 1
DZ - Algeria 1
EE - Estonia 1
HR - Croazia 1
IQ - Iraq 1
KR - Corea 1
MK - Macedonia 1
MN - Mongolia 1
MX - Messico 1
PA - Panama 1
PH - Filippine 1
PY - Paraguay 1
RS - Serbia 1
TH - Thailandia 1
TW - Taiwan 1
VE - Venezuela 1
Totale 11.854
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Città #
Chandler 1.387
Jacksonville 1.386
Singapore 678
Woodbridge 384
Millbury 367
Princeton 348
Boston 216
Wilmington 203
Ann Arbor 184
Nanjing 168
Ashburn 159
Santa Clara 154
Houston 135
Boardman 105
Amsterdam 95
Ottawa 81
Beijing 60
Norwalk 54
Nanchang 52
Kronberg 51
Cagliari 48
Hebei 48
Shenyang 44
Jiaxing 42
Naples 36
Munich 28
Tianjin 28
Seattle 27
Zurich 24
Orange 23
Changsha 20
Pune 20
Falls Church 16
Rome 16
The Dalles 14
Napoli 13
Des Moines 12
Dublin 10
Shanghai 9
Washington 9
Cambridge 8
Toronto 8
Milan 7
Chicago 6
Florence 6
Indiana 6
Kunming 6
New York 6
San Francisco 6
Scuola 6
Council Bluffs 5
Dallas 5
Redmond 5
Ávila 5
Acerra 4
Bologna 4
Hangzhou 4
Lanzhou 4
Lawrence 4
Los Angeles 4
Peshawar 4
Prineville 4
Sandston 4
Torino 4
Vicenza 4
Walnut 4
Changchun 3
Islington 3
Lucca 3
São Paulo 3
Terracina 3
Tokyo 3
Augusta 2
Bari 2
Camberwell 2
Casalnuovo di Napoli 2
Codroipo 2
Duncan 2
Greenville 2
Jeddah 2
Lappeenranta 2
Marigliano 2
Montegrotto Terme 2
Nuoro 2
Oxford 2
Richland 2
Salerno 2
San Mateo 2
Santa Maria Capua Vetere 2
Santiago De Compostela 2
Sassari 2
Skalica 2
Springfield 2
Tappahannock 2
Toenisvorst 2
Wimbledon 2
Asunción 1
At Tuwal 1
Atlanta 1
Baghdad 1
Totale 6.957
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Nome #
A TD-DFT STUDY OF THE UV SPECTRA OF URACIL IN THE GAS PHASE AND IN WATER SOLUTION 77
A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface 74
A mean field approach for molecular simulations of fluid systems 73
On the role of stereo-electronic effects in tuning the selectivity and rate of DNA alkylation by duocarmycins 70
A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon <100> surface 68
DEVELOPMENT AND APPLICATION OF COMPUTATIONAL METHODOLOGIES TO INVESTIGATE ELECTRONIC PROPERTIES OF LARGE SIZE AND PERIODIC SYSTEMS 67
Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach 67
SPECTROSCOPIC PROPERTIES IN LIQUID PHASE: COMBINING MOLECULAR DYNAMICS AND HIGH LEVEL AB INITIO CALCULATIONS 66
Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals 66
Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory 66
Order Parameters of α,ω-diphenylpolyenes in a nematic Liquid Crystal from an Integrated Computational and 13C NMR Spectroscopic Approach 65
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations 65
UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach 65
Comparative Static and Dynamic Study of a Prototype SN2 Reaction 64
Understanding the excited state behavior of uracil and thymine: an integrated experimental and computational study of 11 uracil derivatives in aqueous solution 64
Mapping the many electron generalised spin-exchange Hamiltonian to accurate post-HF calculations 63
On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: The anisole-ammonia 1:1 complex 63
Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases: A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water 62
Unraveling Solvent-Driven Equilibria between α- and 310-Helices through an Integrated Spin Labeling and Computational Approach 62
Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems 61
A combined theoretical and experimental approach to determining order parameters of solutes in liquid crystals from 13C NMR data 59
Performance of ab-initio and DFT PCM methods in calculating vibrational spectra in solution: formaldehyde in acetonitrile as a test case 59
ANTITUMOR AGENTS. 1. SYNTHESIS, BIOLOGICAL EVALUATION AND MOLECULAR MODELING OF 5H-PYRIDO[3,2-A]PHENOXAZIN-5-ONE, A NEW ACTYNOMICIN D ANALOG WITH POTENT ANTIPROLIFERATIVE ACTIVITY, 58
APPLICATION OF AN INTEGRATED QUANTUM AND CLASSICAL COMPUTATIONAL APPROACH TO THE STUDY OF SYSTEMS OF BIOLOGICAL INTEREST. 58
Spectroscopic properties in liquid phase: combining high-level ab initio calculations and classical molecular dynamics 58
N atoms recombination on a silica surface: A global theoretical approach 58
Evidence for sevenfold coordination in the first solvation shell of Hg(II) aqua ion 58
Excited states properties of sizable molecules in solution: from structure to reactivity 58
COMPUTATION OF RELIABLE SPECTROSCOPICAL PARAMETERS FOR MOLECULES IN CONDENSED PHASE 57
Micellar aggregation of sulfonate surfactants studied by electron paramagnetic resonance of a cationic nitroxide: an experimental and computational approach 57
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model. 57
ESTIMATION OF THE PKA OF BRONSTED ACIDS 56
A QM/MM/MF molecular dynamics study of acrolein in aqueous solution: analysis of H-bonding and bulk effects on spectroscopic properties 56
Gaussian grid: a computational chemistry experiment over a web service-oriented grid 56
AB INITIO CALCULATION OF NMR PARAMETERS FOR ORGANIC AND BIOLOGICAL MOLECULES IN SOLUTION 55
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution 55
Erratum: "Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution" [J. Chem. Phys. 126, 084509 (2007)] 55
Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model 55
A THEORETICAL INVESTIGATION OF THE GROUND END EXCITED STATES OF SELECTED RU AND OS POLYPYRIDYL MOLECULAR DYES, 54
ACCURATE CALCULATION OF NUCLEAR MAGNETIC SHIELDINGS FOR LARGE MOLECULES IN VACUO AND IN SOLUTION 54
HYBRID DESCRIPTION OF SOLVENT EFFECTS IN AB INITIO CALCULATIONS 54
Solvent Effect on the Singlet Excited-state Dynamics of 5-Fluorouracil in Acetonitrile as Compared with Water 54
STUDIO, MEDIANTE METODI SPETTROSCOPICI, DELLAUTOAGGREGAZIONE DI MOLECOLE ANFIFILICHE IN IDROGELI BIOCOMPATIBILI 53
COMPUTATIONAL STRATEGIES FOR THE STUDY OF PHYSICO-CHEMICAL PROCESSES IN SOLUTION: FOUNDATIONS, IMPLEMENTATIONS AND APPLICATIONS 53
Harmonic and anharmonic contributions to parity-violating vibrational frequency difference between enantiomers of chiral molecules 53
Development and Validation of an Integrated Computational Approach for the Modeling of cw-ESR Spectra of Free Radicals in Solution: p-(Methylthio)phenyl Nitronylnitroxide in Toluene as a Case Study 53
Oxidative chemistry of 2-nitro and 4-nitroestradiol: Dichotomous behavior of radical intermediates and novel potential routes for oxyfunctionalization and B-ring fission of steroidal scaffolds 53
CONFORMATIONAL ANALYSIS OF THE TYROSINE DIPEPTIDE ANALOGUE IN THE GAS PHASE AND IN AQUEOUS SOLUTION BY A DENSITY FUNCTIONAL / CONTINUUM SOLVENT MODEL, 52
A COMPUTATIONAL PROTOCOL TO PROBE THE ROLE OF ELECTROSTATIC AND SOLVATION EFFECTS ON THE REDUCTION POTENZIAL OF AZURIN MUTANTS 52
, ANTITUMOR AGENTS. 2. SYNTHESIS, STRUCTURE-ACTIVITY RELATIONSHIPS AND BIOLOGICAL EVALUATION OF SUBSTITUTED 5H-PYRIDOPHENOXAZIN-5-ONES WITH POTENT ANTIPROLIFERATIVE ACTIVITY, 52
Vibrational spectra of difluorosilane from a hybrid ab-initio and DFT quartic force field 52
Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions 52
STRUCTURAL AND ENERGETIC CHARACTERISTICS OF POLYETHYLENE BY A DFT APPROACH EMPLOYING PERIODIC BOUNDARY CONDITIONS 51
Comment on 'About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error' [J. Chem. Phys. 123, 164110 (2005)] 51
Structural, thermodynamic, and magnetic properties of adducts between TEMPO radical and alcohols in solution: new insights from DFT and discrete-continuum solvent models 51
Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations 51
Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution 51
An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features 51
Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells 50
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 50
EFFECTIVE PROCEDURES FOR CALCULATING NMR PARAMETERS ON LARGE MOLECULAR SYSTEMS IN SOLUTION 49
INTERPRETAZIONE DI METODI IBRIDI QM/MM CON RAPPRESENTAZIONI DISCRETE E CONTINUE DEL SOLVENTE PER LO STUDIO DI SISTEMI MOLECOLARI DI GRANDI DIMENSIONI. ASPETTI STATICI E DINAMICI 49
First-principle molecular dynamics of the Berry pseudorotation: insights on 19F NMR in SF4 49
QUANTUM MECHANICAL STUDY OF THE CONFORMATIONAL BEHAVIOR OF PROLINE AND 4R-HYDROXYPROLINE DIPEPTIDE ANALOGUES IN VACUUM AND IN AQUEOUS SOLUTION, 48
ACCURATE PREDICTION OF SPECTROSCOPIC PARAMETERS IN CONDENSED PHASE: A DISCRETE/CONTINUUM APPROACH 48
Ab Initio Modeling of CW-ESR Spectra of the Double Spin Labeled Peptide Fmoc-(Aib-Aib-TOAC)2-Aib-OMe in Acetonitrile 48
A direct procedure for the evaluation of solvent effects in MC-SCF calculations 48
Building cavities in a fluid or ord-like particles: a contribution to the salvation free energy in isotropic and anisotropic polarizable continuum method. 48
A computational protocol to probe the role of solvation effects on the reduction potential of azurine mutants 48
Accurate vibrational spectra and magnetic properties of organic free radicals. The case of H2CN 47
A parameter-free quantum mechanical approach to the calculation of electron transfer rates for large systems in solution 47
Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153 47
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 47
Phototransformation of the drug trazodone in aqueous solution 47
STRUCTURE AND MAGNETIC PROPERTIES OF NITROXIDE MOLECULAR CRYSTALS BY DENSITY FUNCTIONAL CALCULATIONS EMPLOYING PERIODIC BOUNDARY CONDITIONS 46
Geometries and Properties of Excited states in the Gas Phase and in Solution. Theory and Application of a Time-Dependent DFT Polarizable Continuum Model 46
Structural revision of clusianone and 7-epi-clusianone and anti-HIV activity of polyisoprenylated benzophenones 46
New hints on the pH driven tautomeric equilibria of the topotecan anti-cancer drug in aqueous solutions from an integrated spectroscopic and quantum-mechanical approach 45
Toward an integrated computational approach to CW-ESR spectra of free radicals 45
Achieving linear-scaling computational cost for the polarizable continuum model of solvation 45
Ab initio study of electron affinity variation induced by organic molecule adsorption on the silicon (001) surface 45
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 45
EFFECTIVE PROCEDURES FOR CALCULATING NMR PARAMETERS ON LARGE MOLECULAR SYSTEMS IN SOLUTION 44
CALCOLO TEORICO DEI PARAMETRI NMR DI MOLECOLE ORGANICHE E BIOLOGICHE 44
HYDROGEN AND HIGHER SHELL CONTRIBUTIONS IN ZN2+, NI2+, AND CO2+ AQUEOUS SOLUTION: AN X-RAY ABSORPTION FINE STRUCTURE AND MOLECULAR DYNAMICS STUDY 44
Solvent effects on molecular interactions: new hints from an integrated density functional/polarizable continuum model 44
Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach 44
Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution 44
Un approccio computazionale integrato per la modellizzazione di sistemi molecolari complessi in soluzione 44
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 43
Interplay of stereo-electronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: further insights from a first principle dynamical approach 43
Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation 43
Periodic and High-Temperature Disordered Conformations of Polytetrafluoroethylene Chains: An ab Initio Modeling 43
Approcci computazionali integrati per simulazioni di processi molecolari. Sviluppi ed applicazioni per lo studio di sistemi molecolari di interesse biologico 43
ANHARMONIC VIBRATIONAL PROPERTIES BY A SECOND ORDER PERTURBATIVE APPROACH EMPLOYING LAST GENERATION DENSITY FUNCTIONALS 42
NEW QUANTUM MECHANICAL STRATEGIES FOR THE STUDY OF LARGE FREE RADICALS IN CONDENSED PHASES 42
Editorial 42
Calculated spectroscopic and electric properties of the alkali metal-ammonia complexes from Kn–NH3 to Frn–NH3 (n=0, +1) 42
A theoretical approach to simulate Alpo-kanemite structures 42
A theoretical study of the competition between ethylene insertion and chain transfer in cationic aluminum systems 42
Totale 5.308
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Categoria #
all - tutte 48.513
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 48.513
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/2020739 0 0 0 0 263 0 3 5 0 22 87 359
2020/20212.451 14 280 364 258 288 362 280 2 270 49 258 26
2021/20221.635 53 4 29 17 5 61 15 67 237 123 200 824
2022/20232.630 443 269 70 355 312 302 2 257 395 103 97 25
2023/20241.205 40 217 90 80 47 83 39 182 36 13 310 68
2024/20251.021 386 498 1 27 109 0 0 0 0 0 0 0
Totale 12.223