IRIS
BARONE, VINCENZO
 Distribuzione geografica
Salva come PNG Salva come JPEG
Continente #
NA - Nord America 8.596
AS - Asia 7.184
EU - Europa 6.451
SA - Sud America 1.029
AF - Africa 155
OC - Oceania 8
Continente sconosciuto - Info sul continente non disponibili 6
Totale 23.429
Salva come PNG Salva come JPEG
Nazione #
US - Stati Uniti d'America 8.357
SG - Singapore 4.432
RU - Federazione Russa 2.600
UA - Ucraina 1.237
CN - Cina 1.220
BR - Brasile 882
HK - Hong Kong 835
SE - Svezia 548
DE - Germania 532
IT - Italia 413
FI - Finlandia 386
VN - Vietnam 312
IE - Irlanda 224
GB - Regno Unito 204
CA - Canada 127
NL - Olanda 116
IN - India 79
MX - Messico 65
AR - Argentina 61
ZA - Sudafrica 45
BD - Bangladesh 41
FR - Francia 40
TR - Turchia 36
JP - Giappone 34
ID - Indonesia 31
CH - Svizzera 26
CI - Costa d'Avorio 26
PL - Polonia 25
ES - Italia 24
PK - Pakistan 23
EC - Ecuador 20
UZ - Uzbekistan 19
IQ - Iraq 17
MA - Marocco 17
PY - Paraguay 17
CL - Cile 14
KR - Corea 14
SA - Arabia Saudita 13
VE - Venezuela 9
CO - Colombia 8
EG - Egitto 8
LB - Libano 8
NP - Nepal 8
AE - Emirati Arabi Uniti 7
AZ - Azerbaigian 7
BE - Belgio 7
KE - Kenya 7
LT - Lituania 7
PH - Filippine 7
TN - Tunisia 7
AT - Austria 6
AU - Australia 6
DZ - Algeria 6
PE - Perù 6
RO - Romania 6
CZ - Repubblica Ceca 5
HU - Ungheria 5
IL - Israele 5
JM - Giamaica 5
KZ - Kazakistan 5
TW - Taiwan 5
AL - Albania 4
CR - Costa Rica 4
DO - Repubblica Dominicana 4
LV - Lettonia 4
MN - Mongolia 4
NO - Norvegia 4
PA - Panama 4
SK - Slovacchia (Repubblica Slovacca) 4
SN - Senegal 4
UY - Uruguay 4
VC - Saint Vincent e Grenadine 4
BO - Bolivia 3
BS - Bahamas 3
CU - Cuba 3
CV - Capo Verde 3
GA - Gabon 3
GM - Gambi 3
GT - Guatemala 3
HN - Honduras 3
HR - Croazia 3
IR - Iran 3
IS - Islanda 3
MD - Moldavia 3
NI - Nicaragua 3
TT - Trinidad e Tobago 3
ZM - Zambia 3
AO - Angola 2
BA - Bosnia-Erzegovina 2
CD - Congo 2
CW - ???statistics.table.value.countryCode.CW??? 2
DK - Danimarca 2
EE - Estonia 2
ET - Etiopia 2
EU - Europa 2
GF - Guiana Francese 2
GY - Guiana 2
JO - Giordania 2
KH - Cambogia 2
LC - Santa Lucia 2
Totale 23.377
Salva come PNG Salva come JPEG
Città #
Singapore 1.910
Chandler 1.387
Jacksonville 1.386
Hong Kong 834
Moscow 630
Woodbridge 384
Millbury 366
Beijing 365
Princeton 347
Ashburn 268
Santa Clara 251
Boston 227
Los Angeles 214
Wilmington 204
Ann Arbor 184
Nanjing 168
Buffalo 152
Hefei 146
Houston 146
The Dalles 121
Dallas 111
Ho Chi Minh City 111
Boardman 105
Amsterdam 103
São Paulo 88
Ottawa 83
Munich 81
Seattle 74
Hanoi 58
Norwalk 54
Nanchang 52
Kronberg 51
Redondo Beach 50
Cagliari 48
Hebei 48
New York 48
Naples 44
Shenyang 44
Jiaxing 42
Mexico City 42
Chicago 35
Rio de Janeiro 34
Tianjin 29
Tokyo 28
Turku 28
Zurich 24
Orange 23
Belo Horizonte 21
Changsha 21
Frankfurt am Main 21
Pune 21
Rome 21
Johannesburg 20
Council Bluffs 19
Stockholm 18
Toronto 17
Warsaw 17
Brooklyn 16
Curitiba 16
Falls Church 16
Atlanta 15
Chennai 15
San Francisco 15
Tashkent 14
Biên Hòa 13
Denver 13
Haiphong 13
Montreal 13
Napoli 13
Campinas 12
Des Moines 12
Dublin 12
Guarulhos 12
Poplar 12
Ankara 11
Brasília 11
Dhaka 11
Porto Alegre 11
Salvador 11
Shanghai 11
Washington 11
Da Nang 10
Helsinki 10
London 10
Orem 10
Phoenix 10
Buenos Aires 9
Guayaquil 9
Cambridge 8
Elk Grove Village 8
Fortaleza 8
Lahore 8
Milan 8
Recife 8
Ribeirão Preto 8
Sumaré 8
Baku 7
Charlotte 7
Hải Dương 7
Nairobi 7
Totale 11.893
Salva come PNG Salva come JPEG
Nome #
A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface 139
A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon <100> surface 137
SPECTROSCOPIC PROPERTIES IN LIQUID PHASE: COMBINING MOLECULAR DYNAMICS AND HIGH LEVEL AB INITIO CALCULATIONS 129
A mean field approach for molecular simulations of fluid systems 126
Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach 122
HYBRID DESCRIPTION OF SOLVENT EFFECTS IN AB INITIO CALCULATIONS 121
Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals 120
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model. 120
Order Parameters of α,ω-diphenylpolyenes in a nematic Liquid Crystal from an Integrated Computational and 13C NMR Spectroscopic Approach 119
AB INITIO CALCULATION OF NMR PARAMETERS FOR ORGANIC AND BIOLOGICAL MOLECULES IN SOLUTION 116
Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory 116
Spectroscopic properties in liquid phase: combining high-level ab initio calculations and classical molecular dynamics 114
Excited states properties of sizable molecules in solution: from structure to reactivity 114
A combined theoretical and experimental approach to determining order parameters of solutes in liquid crystals from 13C NMR data 112
Erratum: "Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution" [J. Chem. Phys. 126, 084509 (2007)] 112
A TD-DFT STUDY OF THE UV SPECTRA OF URACIL IN THE GAS PHASE AND IN WATER SOLUTION 108
Gaussian grid: a computational chemistry experiment over a web service-oriented grid 108
EFFECTIVE PROCEDURES FOR CALCULATING NMR PARAMETERS ON LARGE MOLECULAR SYSTEMS IN SOLUTION 107
Un approccio computazionale integrato per la modellizzazione di sistemi molecolari complessi in soluzione 106
A QM/MM/MF molecular dynamics study of acrolein in aqueous solution: analysis of H-bonding and bulk effects on spectroscopic properties 105
UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach 105
An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features 105
ACCURATE CALCULATION OF NUCLEAR MAGNETIC SHIELDINGS FOR LARGE MOLECULES IN VACUO AND IN SOLUTION 104
Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions 104
Ab initio study of electron affinity variation induced by organic molecule adsorption on the silicon (001) surface 104
Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model 103
Building cavities in a fluid or ord-like particles: a contribution to the salvation free energy in isotropic and anisotropic polarizable continuum method. 103
, ANTITUMOR AGENTS. 2. SYNTHESIS, STRUCTURE-ACTIVITY RELATIONSHIPS AND BIOLOGICAL EVALUATION OF SUBSTITUTED 5H-PYRIDOPHENOXAZIN-5-ONES WITH POTENT ANTIPROLIFERATIVE ACTIVITY, 102
Approcci computazionali integrati per simulazioni di processi molecolari. Sviluppi ed applicazioni per lo studio di sistemi molecolari di interesse biologico 102
Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells 101
Performance of ab-initio and DFT PCM methods in calculating vibrational spectra in solution: formaldehyde in acetonitrile as a test case 101
Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide 101
Theoretical modeling of spectroscopic properties of molecules in solution: an effective integrated approach based on localized basis sets and non-periodic boundary conditions 101
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 101
CALCOLO TEORICO DEI PARAMETRI NMR DI MOLECOLE ORGANICHE E BIOLOGICHE 100
On the role of stereo-electronic effects in tuning the selectivity and rate of DNA alkylation by duocarmycins 100
Integrated computational approaches for ground and excited state studies for molecular systems of biological interest 100
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations 99
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, 98
A COMPUTATIONAL PROTOCOL TO PROBE THE ROLE OF ELECTROSTATIC AND SOLVATION EFFECTS ON THE REDUCTION POTENZIAL OF AZURIN MUTANTS 98
Accurate ground and excited state studies for molecular systems of biological interest. 98
EFFECTIVE PROCEDURES FOR CALCULATING NMR PARAMETERS ON LARGE MOLECULAR SYSTEMS IN SOLUTION 97
ESTIMATION OF THE PKA OF BRONSTED ACIDS 97
ACCURATE PREDICTION OF SPECTROSCOPIC PARAMETERS IN CONDENSED PHASE: A DISCRETE/CONTINUUM APPROACH 97
Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems 97
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 97
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach 97
On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: The anisole-ammonia 1:1 complex 96
Comparative Static and Dynamic Study of a Prototype SN2 Reaction 95
Solvent Effect on the Singlet Excited-state Dynamics of 5-Fluorouracil in Acetonitrile as Compared with Water 95
Evidence of Variable H-Bond Network for Nitroxide Radicals in Protic Solvents 94
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 94
Toward an effective modelling of weakly bound molecular complexes: modified DFT-D scheme for stacking/dispersion and hydrogen bond interactions 93
Micellar aggregation of sulfonate surfactants studied by electron paramagnetic resonance of a cationic nitroxide: an experimental and computational approach 92
DEVELOPMENT AND APPLICATION OF COMPUTATIONAL METHODOLOGIES TO INVESTIGATE ELECTRONIC PROPERTIES OF LARGE SIZE AND PERIODIC SYSTEMS 92
Understanding the excited state behavior of uracil and thymine: an integrated experimental and computational study of 11 uracil derivatives in aqueous solution 92
Evidence for sevenfold coordination in the first solvation shell of Hg(II) aqua ion 92
Structural revision of clusianone and 7-epi-clusianone and anti-HIV activity of polyisoprenylated benzophenones 92
Achieving linear-scaling computational cost for the polarizable continuum model of solvation 92
Vibrational spectra of difluorosilane from a hybrid ab-initio and DFT quartic force field 92
A computational protocol to probe the role of solvation effects on the reduction potential of azurine mutants 92
APPLICATION OF AN INTEGRATED QUANTUM AND CLASSICAL COMPUTATIONAL APPROACH TO THE STUDY OF SYSTEMS OF BIOLOGICAL INTEREST. 91
Unraveling Solvent-Driven Equilibria between α- and 310-Helices through an Integrated Spin Labeling and Computational Approach 91
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 91
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 91
QUANTUM MECHANICAL STUDY OF THE CONFORMATIONAL BEHAVIOR OF PROLINE AND 4R-HYDROXYPROLINE DIPEPTIDE ANALOGUES IN VACUUM AND IN AQUEOUS SOLUTION, 90
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution 90
Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1) 90
Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides. 89
Prediction of Molecular Properties for Systems of Biological Interests 89
A direct procedure for the evaluation of solvent effects in MC-SCF calculations 88
Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues 88
Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution 88
Mapping the many electron generalised spin-exchange Hamiltonian to accurate post-HF calculations 87
Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases: A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water 87
Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes 86
COMPUTATION OF RELIABLE SPECTROSCOPICAL PARAMETERS FOR MOLECULES IN CONDENSED PHASE 85
STUDIO, MEDIANTE METODI SPETTROSCOPICI, DELLAUTOAGGREGAZIONE DI MOLECOLE ANFIFILICHE IN IDROGELI BIOCOMPATIBILI 85
Harmonic and anharmonic contributions to parity-violating vibrational frequency difference between enantiomers of chiral molecules 85
N atoms recombination on a silica surface: A global theoretical approach 85
A Mean Field Approach for Molecular Simulations of Liquids and Solutions 85
Probing the H-Bond network of nitroxide free radicals in different solvent environment 85
A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution 85
Vibrational analysis beyond the harmonic regime from ab initio dynamics 84
Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil 83
Anharmonic vibrational properties by a fully automated second order perturbative approach 83
Approche statique et dynamique de la réactivité: une étude DFT comparative 83
A THEORETICAL INVESTIGATION OF THE GROUND END EXCITED STATES OF SELECTED RU AND OS POLYPYRIDYL MOLECULAR DYES, 82
Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation 82
Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions 82
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 81
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 81
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 81
CONFORMATIONAL ANALYSIS OF THE TYROSINE DIPEPTIDE ANALOGUE IN THE GAS PHASE AND IN AQUEOUS SOLUTION BY A DENSITY FUNCTIONAL / CONTINUUM SOLVENT MODEL, 80
A parameter-free quantum mechanical approach to the calculation of electron transfer rates for large systems in solution 80
Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations 80
First-principle molecular dynamics of the Berry pseudorotation: insights on 19F NMR in SF4 80
Interplay of Intrinsic, Environmental, and Dynamic Effects in Tuning the EPR Parameters of Nitroxides: Further Insights from an Integrated Computational Approach 80
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 80
Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires 80
Totale 9.679
Salva come PNG Salva come JPEG
Categoria #
all - tutte 79.284
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 79.284
Salva come PNG Salva come JPEG


Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2020/20211.247 0 0 0 0 0 362 280 2 270 49 258 26
2021/20221.631 53 4 29 17 5 60 15 66 237 123 200 822
2022/20232.628 442 269 70 355 312 302 2 257 395 103 97 24
2023/20241.201 40 217 90 80 47 83 38 182 35 13 308 68
2024/20256.251 384 492 1 27 118 220 722 355 846 621 1.896 569
2025/20266.362 1.242 837 1.092 894 2.075 222 0 0 0 0 0 0
Totale 23.800