IRIS
BARONE, VINCENZO
 Distribuzione geografica
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Continente #
NA - Nord America 10.605
AS - Asia 9.267
EU - Europa 6.950
SA - Sud America 1.085
AF - Africa 195
OC - Oceania 8
Continente sconosciuto - Info sul continente non disponibili 6
Totale 28.116
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Nazione #
US - Stati Uniti d'America 10.324
SG - Singapore 4.920
RU - Federazione Russa 2.606
CN - Cina 1.469
VN - Vietnam 1.273
UA - Ucraina 1.242
BR - Brasile 917
HK - Hong Kong 902
DE - Germania 567
SE - Svezia 548
IT - Italia 434
FR - Francia 431
FI - Finlandia 386
IE - Irlanda 227
GB - Regno Unito 223
CA - Canada 146
NL - Olanda 120
IN - India 112
JP - Giappone 109
BD - Bangladesh 80
MX - Messico 76
AR - Argentina 64
ZA - Sudafrica 51
TR - Turchia 42
ID - Indonesia 41
PH - Filippine 41
IQ - Iraq 39
PK - Pakistan 32
ES - Italia 29
KR - Corea 29
PL - Polonia 28
CH - Svizzera 27
TH - Thailandia 27
CI - Costa d'Avorio 26
UZ - Uzbekistan 24
MA - Marocco 23
EC - Ecuador 22
PY - Paraguay 18
SA - Arabia Saudita 17
CL - Cile 16
VE - Venezuela 15
TN - Tunisia 14
TW - Taiwan 14
EG - Egitto 12
KE - Kenya 12
NP - Nepal 11
CO - Colombia 10
KZ - Kazakistan 10
AE - Emirati Arabi Uniti 9
AZ - Azerbaigian 9
LB - Libano 9
MY - Malesia 9
AT - Austria 8
LT - Lituania 8
BE - Belgio 7
DZ - Algeria 7
PE - Perù 7
AU - Australia 6
CR - Costa Rica 6
JM - Giamaica 6
JO - Giordania 6
NI - Nicaragua 6
RO - Romania 6
SN - Senegal 6
UY - Uruguay 6
AL - Albania 5
BO - Bolivia 5
CZ - Repubblica Ceca 5
DO - Repubblica Dominicana 5
HU - Ungheria 5
IL - Israele 5
PA - Panama 5
BS - Bahamas 4
GA - Gabon 4
LV - Lettonia 4
MD - Moldavia 4
MN - Mongolia 4
NO - Norvegia 4
SK - Slovacchia (Repubblica Slovacca) 4
SY - Repubblica araba siriana 4
TT - Trinidad e Tobago 4
VC - Saint Vincent e Grenadine 4
AO - Angola 3
CU - Cuba 3
CV - Capo Verde 3
ET - Etiopia 3
GM - Gambi 3
GT - Guatemala 3
HN - Honduras 3
HR - Croazia 3
IR - Iran 3
IS - Islanda 3
PR - Porto Rico 3
ZM - Zambia 3
BA - Bosnia-Erzegovina 2
BH - Bahrain 2
BJ - Benin 2
CD - Congo 2
CW - ???statistics.table.value.countryCode.CW??? 2
DK - Danimarca 2
Totale 28.050
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Città #
Singapore 2.234
Chandler 1.387
Jacksonville 1.387
San Jose 1.079
Hong Kong 882
Moscow 631
Ashburn 450
Beijing 387
Woodbridge 384
Millbury 366
Ho Chi Minh City 357
Princeton 347
The Dalles 345
Hanoi 314
Lauterbourg 295
Santa Clara 263
Boston 228
Los Angeles 221
Wilmington 204
Ann Arbor 184
Nanjing 168
Buffalo 153
Houston 153
Hefei 146
Dallas 123
Amsterdam 107
Boardman 105
Council Bluffs 96
Tokyo 93
São Paulo 92
Ottawa 84
Munich 81
Seattle 75
New York 62
Norwalk 54
Nanchang 52
Kronberg 51
Redondo Beach 50
Cagliari 49
Frankfurt am Main 48
Hebei 48
Mexico City 47
Naples 47
Chicago 45
Shenyang 45
Jiaxing 42
Da Nang 39
Haiphong 38
Rio de Janeiro 36
Atlanta 29
Biên Hòa 29
Tianjin 29
Turku 28
Zurich 25
Orem 24
Orange 23
Belo Horizonte 22
Changsha 22
Pune 22
Rome 22
Johannesburg 21
Chennai 20
Brooklyn 19
San Francisco 19
Hải Dương 18
Stockholm 18
Toronto 18
Warsaw 18
Tashkent 17
Curitiba 16
Falls Church 16
Shanghai 16
Denver 15
Montreal 15
Baghdad 14
Bangkok 14
Dublin 14
Dhaka 13
Guarulhos 13
London 13
Napoli 13
Washington 13
Campinas 12
Des Moines 12
Jakarta 12
Phoenix 12
Poplar 12
Ankara 11
Brasília 11
Can Tho 11
Lahore 11
Milan 11
Nairobi 11
Porto Alegre 11
Salvador 11
Thái Nguyên 11
Vũng Tàu 11
Ha Long 10
Helsinki 10
Quảng Ngãi 10
Totale 15.002
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Nome #
A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface 166
A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon <100> surface 157
SPECTROSCOPIC PROPERTIES IN LIQUID PHASE: COMBINING MOLECULAR DYNAMICS AND HIGH LEVEL AB INITIO CALCULATIONS 152
An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features 150
Order Parameters of α,ω-diphenylpolyenes in a nematic Liquid Crystal from an Integrated Computational and 13C NMR Spectroscopic Approach 145
HYBRID DESCRIPTION OF SOLVENT EFFECTS IN AB INITIO CALCULATIONS 141
Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals 139
Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach 137
Erratum: "Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution" [J. Chem. Phys. 126, 084509 (2007)] 136
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model. 136
Approcci computazionali integrati per simulazioni di processi molecolari. Sviluppi ed applicazioni per lo studio di sistemi molecolari di interesse biologico 136
Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory 134
Un approccio computazionale integrato per la modellizzazione di sistemi molecolari complessi in soluzione 134
A mean field approach for molecular simulations of fluid systems 133
Excited states properties of sizable molecules in solution: from structure to reactivity 133
AB INITIO CALCULATION OF NMR PARAMETERS FOR ORGANIC AND BIOLOGICAL MOLECULES IN SOLUTION 131
Building cavities in a fluid or ord-like particles: a contribution to the salvation free energy in isotropic and anisotropic polarizable continuum method. 129
Theoretical modeling of spectroscopic properties of molecules in solution: an effective integrated approach based on localized basis sets and non-periodic boundary conditions 129
EFFECTIVE PROCEDURES FOR CALCULATING NMR PARAMETERS ON LARGE MOLECULAR SYSTEMS IN SOLUTION 126
ESTIMATION OF THE PKA OF BRONSTED ACIDS 126
Gaussian grid: a computational chemistry experiment over a web service-oriented grid 126
Spectroscopic properties in liquid phase: combining high-level ab initio calculations and classical molecular dynamics 125
Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide 125
A combined theoretical and experimental approach to determining order parameters of solutes in liquid crystals from 13C NMR data 124
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 124
Evidence of Variable H-Bond Network for Nitroxide Radicals in Protic Solvents 123
Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions 123
ACCURATE CALCULATION OF NUCLEAR MAGNETIC SHIELDINGS FOR LARGE MOLECULES IN VACUO AND IN SOLUTION 122
A TD-DFT STUDY OF THE UV SPECTRA OF URACIL IN THE GAS PHASE AND IN WATER SOLUTION 122
A QM/MM/MF molecular dynamics study of acrolein in aqueous solution: analysis of H-bonding and bulk effects on spectroscopic properties 122
Ab initio study of electron affinity variation induced by organic molecule adsorption on the silicon (001) surface 122
Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues 121
A direct procedure for the evaluation of solvent effects in MC-SCF calculations 120
Accurate ground and excited state studies for molecular systems of biological interest. 120
CALCOLO TEORICO DEI PARAMETRI NMR DI MOLECOLE ORGANICHE E BIOLOGICHE 119
Vibrational spectra of difluorosilane from a hybrid ab-initio and DFT quartic force field 119
Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution 119
UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach 118
A computational protocol to probe the role of solvation effects on the reduction potential of azurine mutants 117
A COMPUTATIONAL PROTOCOL TO PROBE THE ROLE OF ELECTROSTATIC AND SOLVATION EFFECTS ON THE REDUCTION POTENZIAL OF AZURIN MUTANTS 116
, ANTITUMOR AGENTS. 2. SYNTHESIS, STRUCTURE-ACTIVITY RELATIONSHIPS AND BIOLOGICAL EVALUATION OF SUBSTITUTED 5H-PYRIDOPHENOXAZIN-5-ONES WITH POTENT ANTIPROLIFERATIVE ACTIVITY, 116
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 115
ACCURATE PREDICTION OF SPECTROSCOPIC PARAMETERS IN CONDENSED PHASE: A DISCRETE/CONTINUUM APPROACH 114
Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model 114
Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells 113
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) 113
Performance of ab-initio and DFT PCM methods in calculating vibrational spectra in solution: formaldehyde in acetonitrile as a test case 112
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations 112
Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems 112
Probing the H-Bond network of nitroxide free radicals in different solvent environment 112
Integrated computational approaches for ground and excited state studies for molecular systems of biological interest 112
Toward an effective modelling of weakly bound molecular complexes: modified DFT-D scheme for stacking/dispersion and hydrogen bond interactions 111
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 111
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, 110
EFFECTIVE PROCEDURES FOR CALCULATING NMR PARAMETERS ON LARGE MOLECULAR SYSTEMS IN SOLUTION 110
On the role of stereo-electronic effects in tuning the selectivity and rate of DNA alkylation by duocarmycins 110
Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides. 110
First-principle molecular dynamics of the Berry pseudorotation: insights on 19F NMR in SF4 110
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach 110
On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: The anisole-ammonia 1:1 complex 109
QUANTUM MECHANICAL STUDY OF THE CONFORMATIONAL BEHAVIOR OF PROLINE AND 4R-HYDROXYPROLINE DIPEPTIDE ANALOGUES IN VACUUM AND IN AQUEOUS SOLUTION, 108
Comparative Static and Dynamic Study of a Prototype SN2 Reaction 108
Understanding the excited state behavior of uracil and thymine: an integrated experimental and computational study of 11 uracil derivatives in aqueous solution 108
Prediction of Molecular Properties for Systems of Biological Interests 108
A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution 108
Achieving linear-scaling computational cost for the polarizable continuum model of solvation 107
Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes 107
Solvent Effect on the Singlet Excited-state Dynamics of 5-Fluorouracil in Acetonitrile as Compared with Water 106
Vibrational analysis beyond the harmonic regime from ab initio dynamics 105
Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires 105
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 104
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 104
COMPUTATION OF RELIABLE SPECTROSCOPICAL PARAMETERS FOR MOLECULES IN CONDENSED PHASE 103
DEVELOPMENT AND APPLICATION OF COMPUTATIONAL METHODOLOGIES TO INVESTIGATE ELECTRONIC PROPERTIES OF LARGE SIZE AND PERIODIC SYSTEMS 103
A Mean Field Approach for Molecular Simulations of Liquids and Solutions 103
Ab initio molecular dynamics based on density matrix propagation applied to the study of spectroscopic properties 103
Approche statique et dynamique de la réactivité: une étude DFT comparative 103
Evidence for sevenfold coordination in the first solvation shell of Hg(II) aqua ion 102
Micellar aggregation of sulfonate surfactants studied by electron paramagnetic resonance of a cationic nitroxide: an experimental and computational approach 101
APPLICATION OF AN INTEGRATED QUANTUM AND CLASSICAL COMPUTATIONAL APPROACH TO THE STUDY OF SYSTEMS OF BIOLOGICAL INTEREST. 101
Bottom-up approach to innovative memory devices: I. Intrinsic and environmental effects on the molecular component 101
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 100
Structure, dynamics and magnetic properties of prototypical nitroxide spin-probes in protic solutions 100
Computational of Spectroscopic Parameters of Biological Molecules 100
Unraveling Solvent-Driven Equilibria between α- and 310-Helices through an Integrated Spin Labeling and Computational Approach 99
Structural revision of clusianone and 7-epi-clusianone and anti-HIV activity of polyisoprenylated benzophenones 99
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 99
STUDIO, MEDIANTE METODI SPETTROSCOPICI, DELLAUTOAGGREGAZIONE DI MOLECOLE ANFIFILICHE IN IDROGELI BIOCOMPATIBILI 98
An accurate density-functional method for the study of magnetic properties. The PBE0 model 98
Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation 98
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution 97
Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil 97
Integrated approaches to compute optical spectra for molecular systems of biological interest 97
Mapping the many electron generalised spin-exchange Hamiltonian to accurate post-HF calculations 96
Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases: A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water 96
Radical cations of DNA bases: some insights on structure and fragmentation patterns by density functional methods 95
Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation 95
Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions 95
Computational materials science at work: Density functional based study of structural and optical properties of tin oxide surface 95
N atoms recombination on a silica surface: A global theoretical approach 94
Totale 11.479
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Categoria #
all - tutte 91.264
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 91.264
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2020/2021284 0 0 0 0 0 0 0 0 0 0 258 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
2025/202611.049 1.242 837 1.092 894 2.075 478 1.363 823 1.372 703 170 0
Totale 28.487