IRIS
BARONE, VINCENZO
 Distribuzione geografica
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Continente #
NA - Nord America 11.281
AS - Asia 9.325
EU - Europa 7.073
SA - Sud America 1.111
Continente sconosciuto - Info sul continente non disponibili 377
AF - Africa 202
OC - Oceania 8
Totale 29.377
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Nazione #
US - Stati Uniti d'America 10.935
SG - Singapore 4.920
RU - Federazione Russa 2.606
CN - Cina 1.479
VN - Vietnam 1.274
UA - Ucraina 1.243
BR - Brasile 928
HK - Hong Kong 905
DE - Germania 568
SE - Svezia 548
IT - Italia 528
FR - Francia 434
FI - Finlandia 387
IE - Irlanda 227
GB - Regno Unito 225
CA - Canada 179
NL - Olanda 121
BD - Bangladesh 118
IN - India 113
JP - Giappone 111
MX - Messico 79
AR - Argentina 68
ZA - Sudafrica 51
TR - Turchia 43
ID - Indonesia 41
PH - Filippine 41
IQ - Iraq 39
ES - Italia 37
PK - Pakistan 32
PL - Polonia 30
KR - Corea 29
CH - Svizzera 27
TH - Thailandia 27
CI - Costa d'Avorio 26
EC - Ecuador 24
UZ - Uzbekistan 24
MA - Marocco 23
CL - Cile 18
PY - Paraguay 18
SA - Arabia Saudita 17
VE - Venezuela 17
CO - Colombia 15
TN - Tunisia 14
TW - Taiwan 14
CR - Costa Rica 12
EG - Egitto 12
KE - Kenya 12
JM - Giamaica 11
NP - Nepal 11
AE - Emirati Arabi Uniti 10
KZ - Kazakistan 10
MY - Malesia 10
AZ - Azerbaigian 9
LB - Libano 9
NI - Nicaragua 9
AT - Austria 8
BE - Belgio 8
GT - Guatemala 8
LT - Lituania 8
CZ - Repubblica Ceca 7
DZ - Algeria 7
PE - Perù 7
AU - Australia 6
HU - Ungheria 6
JO - Giordania 6
RO - Romania 6
SN - Senegal 6
UY - Uruguay 6
AL - Albania 5
BO - Bolivia 5
DO - Repubblica Dominicana 5
HN - Honduras 5
IL - Israele 5
PA - Panama 5
PR - Porto Rico 5
SC - Seychelles 5
SK - Slovacchia (Repubblica Slovacca) 5
TT - Trinidad e Tobago 5
BS - Bahamas 4
GA - Gabon 4
LV - Lettonia 4
MD - Moldavia 4
MN - Mongolia 4
NO - Norvegia 4
SY - Repubblica araba siriana 4
VC - Saint Vincent e Grenadine 4
AO - Angola 3
BB - Barbados 3
BG - Bulgaria 3
CU - Cuba 3
CV - Capo Verde 3
ET - Etiopia 3
GM - Gambi 3
GR - Grecia 3
HR - Croazia 3
IR - Iran 3
IS - Islanda 3
ZM - Zambia 3
BA - Bosnia-Erzegovina 2
BH - Bahrain 2
Totale 28.929
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Città #
Singapore 2.234
Chandler 1.387
Jacksonville 1.387
San Jose 1.096
Hong Kong 884
Moscow 631
Ashburn 480
Beijing 387
Woodbridge 385
Millbury 366
Ho Chi Minh City 357
Princeton 349
The Dalles 345
Hanoi 315
Santa Clara 297
Lauterbourg 295
Council Bluffs 291
Los Angeles 238
Boston 228
Wilmington 205
Ann Arbor 184
Nanjing 168
Houston 158
Buffalo 157
Hefei 146
Dallas 130
Amsterdam 107
Boardman 105
Tokyo 95
São Paulo 93
Ottawa 84
Munich 81
Seattle 77
New York 68
Naples 56
Norwalk 54
Nanchang 52
Kronberg 51
Phoenix 51
Redondo Beach 50
Cagliari 49
Frankfurt am Main 48
Hebei 48
Mexico City 48
Chicago 47
Shenyang 45
Jiaxing 42
Da Nang 39
Haiphong 38
Rio de Janeiro 36
Atlanta 32
Rome 31
Biên Hòa 29
Tianjin 29
Turku 28
Pisa 25
Zurich 25
Milan 24
Orem 24
Brooklyn 23
Orange 23
Belo Horizonte 22
Changsha 22
Pune 22
Johannesburg 21
Chennai 20
Montreal 20
San Francisco 20
Toronto 19
Denver 18
Hải Dương 18
Shanghai 18
Stockholm 18
Warsaw 18
Tashkent 17
Curitiba 16
Falls Church 16
Washington 16
London 15
Baghdad 14
Bangkok 14
Des Moines 14
Dhaka 14
Dublin 14
Guarulhos 13
Napoli 13
Brasília 12
Campinas 12
Jakarta 12
Poplar 12
Porto Alegre 12
Ankara 11
Can Tho 11
Lahore 11
Nairobi 11
Salvador 11
Thái Nguyên 11
Vũng Tàu 11
Guayaquil 10
Ha Long 10
Totale 15.446
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Nome #
A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface 168
A theoretical study of ethylene, cyclopentene and 1-amino-3-cyclopentene adsorption on the silicon <100> surface 160
An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features 156
SPECTROSCOPIC PROPERTIES IN LIQUID PHASE: COMBINING MOLECULAR DYNAMICS AND HIGH LEVEL AB INITIO CALCULATIONS 155
Order Parameters of α,ω-diphenylpolyenes in a nematic Liquid Crystal from an Integrated Computational and 13C NMR Spectroscopic Approach 146
HYBRID DESCRIPTION OF SOLVENT EFFECTS IN AB INITIO CALCULATIONS 144
Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals 141
Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach 141
Erratum: "Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution" [J. Chem. Phys. 126, 084509 (2007)] 139
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model. 138
Approcci computazionali integrati per simulazioni di processi molecolari. Sviluppi ed applicazioni per lo studio di sistemi molecolari di interesse biologico 138
Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory 137
Excited states properties of sizable molecules in solution: from structure to reactivity 136
Un approccio computazionale integrato per la modellizzazione di sistemi molecolari complessi in soluzione 135
A mean field approach for molecular simulations of fluid systems 134
Building cavities in a fluid or ord-like particles: a contribution to the salvation free energy in isotropic and anisotropic polarizable continuum method. 134
Theoretical modeling of spectroscopic properties of molecules in solution: an effective integrated approach based on localized basis sets and non-periodic boundary conditions 134
AB INITIO CALCULATION OF NMR PARAMETERS FOR ORGANIC AND BIOLOGICAL MOLECULES IN SOLUTION 133
Spectroscopic properties in liquid phase: combining high-level ab initio calculations and classical molecular dynamics 129
Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide 129
EFFECTIVE PROCEDURES FOR CALCULATING NMR PARAMETERS ON LARGE MOLECULAR SYSTEMS IN SOLUTION 128
ESTIMATION OF THE PKA OF BRONSTED ACIDS 128
Gaussian grid: a computational chemistry experiment over a web service-oriented grid 128
A QM/MM/MF molecular dynamics study of acrolein in aqueous solution: analysis of H-bonding and bulk effects on spectroscopic properties 127
Evidence of Variable H-Bond Network for Nitroxide Radicals in Protic Solvents 127
Ab initio study of electron affinity variation induced by organic molecule adsorption on the silicon (001) surface 127
A combined theoretical and experimental approach to determining order parameters of solutes in liquid crystals from 13C NMR data 126
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 126
Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions 126
Accurate ground and excited state studies for molecular systems of biological interest. 126
Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution 125
ACCURATE CALCULATION OF NUCLEAR MAGNETIC SHIELDINGS FOR LARGE MOLECULES IN VACUO AND IN SOLUTION 124
A TD-DFT STUDY OF THE UV SPECTRA OF URACIL IN THE GAS PHASE AND IN WATER SOLUTION 123
Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues 122
Vibrational spectra of difluorosilane from a hybrid ab-initio and DFT quartic force field 122
CALCOLO TEORICO DEI PARAMETRI NMR DI MOLECOLE ORGANICHE E BIOLOGICHE 121
A direct procedure for the evaluation of solvent effects in MC-SCF calculations 121
Toward reliable DF methods without adjustable parameters: the PBE0 model. 121
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 121
A COMPUTATIONAL PROTOCOL TO PROBE THE ROLE OF ELECTROSTATIC AND SOLVATION EFFECTS ON THE REDUCTION POTENZIAL OF AZURIN MUTANTS 120
Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells 120
UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach 120
A computational protocol to probe the role of solvation effects on the reduction potential of azurine mutants 120
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) 118
ACCURATE PREDICTION OF SPECTROSCOPIC PARAMETERS IN CONDENSED PHASE: A DISCRETE/CONTINUUM APPROACH 117
On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: The anisole-ammonia 1:1 complex 117
Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model 117
, ANTITUMOR AGENTS. 2. SYNTHESIS, STRUCTURE-ACTIVITY RELATIONSHIPS AND BIOLOGICAL EVALUATION OF SUBSTITUTED 5H-PYRIDOPHENOXAZIN-5-ONES WITH POTENT ANTIPROLIFERATIVE ACTIVITY, 117
Integrated computational approaches for ground and excited state studies for molecular systems of biological interest 117
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 117
Probing the H-Bond network of nitroxide free radicals in different solvent environment 115
Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems 114
Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides. 114
A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution 114
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach 114
Performance of ab-initio and DFT PCM methods in calculating vibrational spectra in solution: formaldehyde in acetonitrile as a test case 113
On the role of stereo-electronic effects in tuning the selectivity and rate of DNA alkylation by duocarmycins 113
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations 113
Toward an effective modelling of weakly bound molecular complexes: modified DFT-D scheme for stacking/dispersion and hydrogen bond interactions 113
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, 112
EFFECTIVE PROCEDURES FOR CALCULATING NMR PARAMETERS ON LARGE MOLECULAR SYSTEMS IN SOLUTION 112
First-principle molecular dynamics of the Berry pseudorotation: insights on 19F NMR in SF4 112
Comparative Static and Dynamic Study of a Prototype SN2 Reaction 110
Understanding the excited state behavior of uracil and thymine: an integrated experimental and computational study of 11 uracil derivatives in aqueous solution 110
Prediction of Molecular Properties for Systems of Biological Interests 110
Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires 109
QUANTUM MECHANICAL STUDY OF THE CONFORMATIONAL BEHAVIOR OF PROLINE AND 4R-HYDROXYPROLINE DIPEPTIDE ANALOGUES IN VACUUM AND IN AQUEOUS SOLUTION, 108
Achieving linear-scaling computational cost for the polarizable continuum model of solvation 108
Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes 108
Vibrational analysis beyond the harmonic regime from ab initio dynamics 108
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 108
Solvent Effect on the Singlet Excited-state Dynamics of 5-Fluorouracil in Acetonitrile as Compared with Water 107
Evidence for sevenfold coordination in the first solvation shell of Hg(II) aqua ion 107
Approche statique et dynamique de la réactivité: une étude DFT comparative 106
Bottom-up approach to innovative memory devices: I. Intrinsic and environmental effects on the molecular component 106
Micellar aggregation of sulfonate surfactants studied by electron paramagnetic resonance of a cationic nitroxide: an experimental and computational approach 105
A Mean Field Approach for Molecular Simulations of Liquids and Solutions 105
COMPUTATION OF RELIABLE SPECTROSCOPICAL PARAMETERS FOR MOLECULES IN CONDENSED PHASE 104
DEVELOPMENT AND APPLICATION OF COMPUTATIONAL METHODOLOGIES TO INVESTIGATE ELECTRONIC PROPERTIES OF LARGE SIZE AND PERIODIC SYSTEMS 104
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
Ab initio molecular dynamics based on density matrix propagation applied to the study of spectroscopic properties 104
APPLICATION OF AN INTEGRATED QUANTUM AND CLASSICAL COMPUTATIONAL APPROACH TO THE STUDY OF SYSTEMS OF BIOLOGICAL INTEREST. 103
Unraveling Solvent-Driven Equilibria between α- and 310-Helices through an Integrated Spin Labeling and Computational Approach 103
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 103
An accurate density-functional method for the study of magnetic properties. The PBE0 model 102
Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation 102
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 102
Structure, dynamics and magnetic properties of prototypical nitroxide spin-probes in protic solutions 102
Computational of Spectroscopic Parameters of Biological Molecules 102
Structural revision of clusianone and 7-epi-clusianone and anti-HIV activity of polyisoprenylated benzophenones 101
STUDIO, MEDIANTE METODI SPETTROSCOPICI, DELLAUTOAGGREGAZIONE DI MOLECOLE ANFIFILICHE IN IDROGELI BIOCOMPATIBILI 100
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)] 100
Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil 100
Mapping the many electron generalised spin-exchange Hamiltonian to accurate post-HF calculations 99
Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases: A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water 99
Radical cations of DNA bases: some insights on structure and fragmentation patterns by density functional methods 99
Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions 99
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution 98
Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation 98
Integrated approaches to compute optical spectra for molecular systems of biological interest 98
Totale 11.796
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Categoria #
all - tutte 100.067
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 100.067
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2021/20221.574 0 0 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
2025/202611.200 1.242 837 1.092 894 2.075 478 1.363 823 1.372 703 174 147
2026/2027739 376 317 46 0 0 0 0 0 0 0 0 0
Totale 29.377