CINECA IRIS Institutional Research Information System

TOMASI, IACOPO
 Distribuzione geografica
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Continente #
NA - Nord America 10.532
AS - Asia 4.595
EU - Europa 2.712
SA - Sud America 683
AF - Africa 110
OC - Oceania 14
Continente sconosciuto - Info sul continente non disponibili 1
Totale 18.647
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Nazione #
US - Stati Uniti d'America 10.237
CN - Cina 1.470
SG - Singapore 1.388
HK - Hong Kong 769
IT - Italia 747
BR - Brasile 593
BG - Bulgaria 374
SE - Svezia 323
DE - Germania 314
CA - Canada 250
UA - Ucraina 245
TR - Turchia 244
KR - Corea 227
VN - Vietnam 195
RU - Federazione Russa 188
FI - Finlandia 173
GB - Regno Unito 144
IN - India 106
CH - Svizzera 86
SN - Senegal 38
FR - Francia 37
BD - Bangladesh 33
JP - Giappone 31
AR - Argentina 29
BE - Belgio 23
ID - Indonesia 17
UZ - Uzbekistan 17
ZA - Sudafrica 17
IQ - Iraq 16
MX - Messico 15
VE - Venezuela 15
AU - Australia 12
PK - Pakistan 12
EC - Ecuador 11
MA - Marocco 10
SA - Arabia Saudita 9
CO - Colombia 8
KE - Kenya 8
CL - Cile 7
CZ - Repubblica Ceca 7
ES - Italia 7
NG - Nigeria 7
NL - Olanda 7
PY - Paraguay 7
BJ - Benin 6
EG - Egitto 6
IE - Irlanda 6
IL - Israele 6
OM - Oman 6
PL - Polonia 6
DZ - Algeria 5
IR - Iran 5
JM - Giamaica 5
MY - Malesia 5
NP - Nepal 5
PE - Perù 5
TN - Tunisia 5
UY - Uruguay 5
AE - Emirati Arabi Uniti 4
CR - Costa Rica 4
TT - Trinidad e Tobago 4
AT - Austria 3
BN - Brunei Darussalam 3
BS - Bahamas 3
CI - Costa d'Avorio 3
DK - Danimarca 3
DO - Repubblica Dominicana 3
HR - Croazia 3
KZ - Kazakistan 3
MD - Moldavia 3
NI - Nicaragua 3
PH - Filippine 3
AZ - Azerbaigian 2
ET - Etiopia 2
GT - Guatemala 2
GY - Guiana 2
JO - Giordania 2
LB - Libano 2
LT - Lituania 2
LV - Lettonia 2
LY - Libia 2
PA - Panama 2
PS - Palestinian Territory 2
QA - Qatar 2
RS - Serbia 2
TH - Thailandia 2
TW - Taiwan 2
BA - Bosnia-Erzegovina 1
BH - Bahrain 1
BO - Bolivia 1
BY - Bielorussia 1
EE - Estonia 1
GD - Grenada 1
GR - Grecia 1
HN - Honduras 1
HU - Ungheria 1
KH - Cambogia 1
KW - Kuwait 1
KY - Cayman, isole 1
LK - Sri Lanka 1
Totale 18.637
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Città #
Woodbridge 1.223
Fairfield 927
Ann Arbor 914
Ashburn 885
Hong Kong 764
Houston 741
Singapore 734
Chandler 682
Santa Clara 582
Seattle 418
Dallas 412
Sofia 374
Wilmington 355
Cambridge 342
Jacksonville 296
Shanghai 296
Hefei 274
Milan 268
Beijing 261
Seoul 227
Ottawa 226
New York 217
Izmir 164
Boardman 154
Princeton 146
Lawrence 144
Nanjing 141
Medford 136
Bremen 107
Des Moines 107
Los Angeles 93
Bern 83
Buffalo 72
Serra 71
Dearborn 63
Nanchang 63
Dong Ket 59
Istanbul 58
Columbus 57
San Diego 55
Jüchen 53
The Dalles 53
Council Bluffs 52
Redondo Beach 48
Kunming 42
São Paulo 41
Dakar 38
Boulder 33
Ho Chi Minh City 29
Pune 28
Redwood City 27
Shenyang 26
Ogden 25
Tokyo 24
Florence 22
Brussels 21
Rio de Janeiro 21
Falls Church 20
Hebei 19
Belo Horizonte 17
Tianjin 17
Munich 16
Changsha 15
Jiaxing 15
Tashkent 15
Guangzhou 14
Norwalk 14
Rome 14
San Francisco 14
Curitiba 12
Dhaka 12
Fuzhou 12
Jakarta 12
Orange 12
Boston 11
Hanoi 11
London 11
Guarulhos 10
Ribeirão Preto 10
Washington 10
Auburn Hills 9
Porto Alegre 9
Turku 9
Lanzhou 8
Marseille 8
Phoenix 8
San Jose 8
Verona 8
Brasília 7
Changchun 7
Goiânia 7
Hangzhou 7
Jinan 7
Lagos 7
Nairobi 7
Tappahannock 7
Zhengzhou 7
Campinas 6
Canoas 6
Cotonou 6
Totale 14.235
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Nome #
An ab initio study of the photodissociation of nitrosoalkanes and nitrosamines. 258
On the direct calculation of the time evolution of excited molecular states in the presence of non adiabatic interactions. 231
Theoretical determination of the Gibbs energy of solution and transfer between immiscible solvents, with comments on the dynamics of phase transfer 221
Torsional barriers and the electronic spectrum of nitrosomethane. 211
A computational ab initio model for the evaluation of thermodynamic functions for solvent transfer processes 210
A simple solvent model for electron transfer reactions. 200
Electron correlation and relative energetic characteristics of complex hydrides of light elements. Part I: beryllohydrides. 197
Chemical reactions in solution. Modelling of the delay of solvent synchronism (dielectric friction) along the reaction path of a SN2 reaction. 193
Properties of excited states of molecules in solution described with continuum solvation models 193
Evaluation of the dispersion contribution to the solvation energy. Computational model in the continuum approximation 191
Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methylcyclopentanone 188
An ab initio time dependent Hartree-Fock study of solvent effects on the polarizability and second hyperpolarizability of polyacetylene chains within the Polarizable Continuum model 183
Roto-electronic and spin-orbit couplings in the predissociation of HNO. A theoretical calculation. 183
An evaluation of solvent effects on isomerization mechanisms in diimide and methylenimine. 182
Molecular reactivity in solution. Modelling of the effects of the solvent and of its stochastic fluctuation on the SN2 reaction. 182
Azoxycompounds and oxadiaziridines. An ab initio study of the ring closure reactions and of the cis-trans isomerizations. 176
Alternative paths in the ring opening of oxadiaziridine: the diimide N-oxide versus the oxodiimide rearrangement. 176
An attempt to bridge the gap between computation and experiment for nonlinear optical properties: Macroscopic susceptibilities in solution 175
How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media 173
On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling” 171
Integral equation methods for molecular scale calculations in the liquid phase 169
A new definition of cavities for the computation of solvation free energies by the Polarizable Continuum Model 169
Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model 169
Molecular interactions in solution: an overview of methods based on continuous distributions of the solvent. 166
DefPol: a new procedure to build molecular surfaces and its use in continuum solvation methods 166
Solvation response in water: a study based on Molecular Dynamics simulations and Quantum Mechanical calculations 160
Theoretical study on the thermodynamics of the elimination of formic acid in the last step of the hydrogenation of CO2 catalyzed by rhodium complexes in gas phase and in supercritical CO2 159
Geometry optimization of molecular structures in solution by the Polarizable Continuum Model 159
How solvent controls electronic energy transfer and light harvesting 159
Solvation energy with the ab initio PCM-QINT method: tautomeric equilibria 156
On the effect of Pauli repulsion and dispersion on static molecular polarizabilities and hyperpolarizabilities in solution 155
Quantum mechanical models for reactions in solution 154
Studying SERS from metal nanoparticles and nanoparticle aggregates with continuum models 154
Nuclear magnetic shieldings in solution: gauge invariant atomic orbital calculation using the polarizable continuum model 154
DFT calculations of deuterium quadrupolar tensor in crystal anthracene 153
New developments in the symmetry-adpted algorithm of the Polarizable Continuum Model 150
The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level 150
A time-dependent Polarizable Continuum Model: theory and application 149
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 148
Nonequilibrium formulation of infrared frequencies and intensities in solution: analytical evaluation within the Polarizable Continuum Model 147
A New Integral Equation Formalism for the Polarizable Continuum Model: Theoretical Background and Applications to Isotropic and Anisotropic Dielectrics, 147
Ab initio study of the SN@ reaction CH3Cl+CL- -> Cl- + CH3Cl in supercritical water with the PCM model 146
Dispersion and Repulsion Contributions to the Solvation Free Energy: Comparison of Quantum Mechanical and Classical Approaches in the Polarizable Continuum Model 146
Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent 145
Quantum Mechanics/Molecular mechanics (QM/MM) 141
Molecular Interactions and Inclusion Phenomena in Substituted beta-Cyclodextrins. Simple Inclusion Probes: H2O, C, CH4, C6H6, NH4+, HCOO– 141
Solvent polarity scales revisited: A ZINDO-PCM study of solvatochromism of betaine -30 141
Glycine and Alanine: a theoretical study of solvent effects upon energetics and molecular response properties 140
Prediction of the pKa of carboxylic acids using the ab initio continuum-solvation model PCM-UAHF . 139
Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials 137
Preferential solvation of Ca(2+) in aqueous solutions containing ammonia: A Molecular dynamics study 137
Excitation energies of a molecule close to a metal surface 135
Analysis of the opposite solvent effects caused by different cavities on the metal-water distance of monoatomic cation hydrates 135
Modeling Solvent Effects on Chiroptical Properties 135
Formation and relaxation of excited states in solution: a new time dependent Polarizable Continuum Model based on Time-Dependent Density Functional theory 135
Solvation Dynamics in Acetonitrile: A Study Incorporating Solute Electronic Response and Nuclear Relaxation 135
Toward an effective and reliable representation of solvent effects in the study of biochemical systems 135
Evaluation of solvent effects in isotropic and anisotropic dielectrics, and in ionic solutions, with a unified integral equation method: theoretical bases, implementation and numerical applications 134
Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model 134
Solvent effects on linear and nonlinear optical properties of Donor-Acceptor polyenes: investigation of electronic and vibrational components in terms of structure and charge distribution changes 134
A polarizable continuum model for molecules at dffuse interfaces 132
Ab initio study of ionic solutions by a polarizable continuum dielectric model 132
Quantum-mechanical continuum solvation study of the polarization of halides at the air/water interface 131
Molecular properties in solution described with a continuum solvation model 131
Cationic dye dimers: a theoretical study 131
FREE-ENERGIES AND STRUCTURES OF HYDRATED CATIONS, BASED ON EFFECTIVE PAIR POTENTIALS 131
Recent advances in the description of solvent effects with the Polarizable Comtinuum Model 130
Electronic excitation energies of molecules in solution: State specific and linear response methods for non-equilibrium solvation models 128
Solvent effects on Electronic Spectra: an extension of the Polarizable Continuum Model to the ZINDO method 128
Hydration shell structure of the calcium ion from simulations with ab initio effective pair potentials. 127
Molecular interactions and inclusion phenomena in substituted betacyclodextrins. simple inclusion probes: H2O, C,CH4,NH4+,Hcoo- 126
Theoretical study of the proton transfer between water and [FeH(C0)4]- in aqueous solution and relevance to the water gas shift reaction catalyzed by iron penta-carbonyl in the condensed phase 126
The evaluation of nonadiabatic matrix elements. A comparison of different approximations applied to LiH X-A 1Sigma+. 126
Ab initio study of the electronic excited states in 4-(N,N-dimethylamino)benzonitrile with inclusion of solvent effects: the internal charge transfer process 125
Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol 125
Cavity and reaction field: "robust" concepts. Perspectve on Ëlectric moments of molecules in liquids" L.Onsager, J. Amer. Chem. Soc. 58 1486 (1936) 124
Quantum Mechanical Continuum Solvation Models 124
Aspects of electrophilic bromination of alkenes in solution. Theoretical calculation of atomic charges in bromonium ions. 124
Thirty years of continuum solvation chemistry: a revew, and prospects for the near future 123
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes, in Quantum Biochemistry 123
Free energy and entropy for inserting cavities in water: Comparison of Monte Carlo simulation and scaled particle theory results 123
On the Effect of Pauli Repulsion and Dispersion on Static Molecular Polarizabilities and Hyperpolarizabilities in Solution 123
A Second-Order, Quadratically Convergent Multiconfigurational Self-Consistent Field Polarizable Continuum Model for Equilibrium and Non-Equilibrium Solvation 122
Ab initi calculaton of 17O NMR chemical shft for water. The limit of PCM theory and the role of hydrogen-bond geometry and cooperativity 121
Theoretical approach to the calculation of vibrational Raman spectra in solution within the Polarizable Continuum Model 121
A new formulation opf the PCM solvation method: PCM-QINT 120
Effective generation of molecular cavities in the Polarizable Continuum Model by the DefPol procedure 120
Surface enhanced Raman scattering from a single molecule adsorbed on a metal particle aggregate: a theoretical study 120
The Cotton-Mouton effect of gaseous N2, CO, CO2, N2O, OCS and CS2: a Density Functional approach to high-order mixed electric and magnetic properties 119
Analytical Free Energy Second Derivatives with respect to Nuclear Coordinates: a Complete Formulation for Electrostatic Continuum Solvation Models 118
Solvent Effects on Static and Dynamic Polarizability and Hyperpolarizabilities of Acetonitrile 118
Prediction of solvent effects on vibrational intensities and Raman activities in solution with the Polarizable Continuum Model: a study of push-pull molecules 117
Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape 117
On the calculation of local field factors for microscopic static hyperpolarizabilities of molecules in solution with the aid of quantum mechanical methods 117
Quantum mechanical calculations coupled with a dynamical continuum model for the description of dielectric relaxation; Time dependent Stokes shift of coumarin C153 in polar solvents 116
SCRF:Continuum Quantum Mechanical Solvation Methods 115
Theoretical study of the SN2 reaction of Cl-(H2O)+CH3Cl using our own N-layered integral molecular orbital and molecular mechanics polarizable continuum model method (ONIOM-PCM) 115
Excitation energy transfer (EET) between molecules in condensed matter: a novel application of the Polarizable Continuum model (PCM) 115
Modelling of the 3-D structure of human interferon a-k and characterization of its surface molecular properties 113
Degenerate lithium-hydrogen exchange reactions: an alternative mechanism for metalation of CH4 in gas phase and in THF solution 112
Totale 14.721
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Categoria #
all - tutte 50.716
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 50.716
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2020/2021576 0 0 0 0 0 36 77 106 65 77 65 150
2021/20221.524 37 82 56 76 281 213 30 74 77 86 38 474
2022/20231.656 204 160 74 282 198 223 9 144 240 4 101 17
2023/20241.209 210 147 169 59 194 222 10 22 19 15 29 113
2024/20254.194 7 193 20 252 471 417 377 280 333 539 445 860
2025/20262.398 268 768 463 204 309 386 0 0 0 0 0 0
Totale 18.749