CINECA IRIS Institutional Research Information System

TOMASI, IACOPO
 Distribuzione geografica
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Continente #
NA - Nord America 11.267
AS - Asia 5.103
EU - Europa 2.916
SA - Sud America 735
AF - Africa 126
OC - Oceania 14
Continente sconosciuto - Info sul continente non disponibili 1
Totale 20.162
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Nazione #
US - Stati Uniti d'America 10.958
SG - Singapore 1.596
CN - Cina 1.519
HK - Hong Kong 773
IT - Italia 757
BR - Brasile 622
BG - Bulgaria 374
VN - Vietnam 346
DE - Germania 326
SE - Svezia 323
CA - Canada 254
TR - Turchia 251
UA - Ucraina 245
KR - Corea 228
FI - Finlandia 204
RU - Federazione Russa 191
FR - Francia 166
GB - Regno Unito 151
IN - India 121
CH - Svizzera 86
JP - Giappone 54
BD - Bangladesh 41
SN - Senegal 38
AR - Argentina 37
BE - Belgio 24
UZ - Uzbekistan 24
IQ - Iraq 23
ID - Indonesia 19
ZA - Sudafrica 19
VE - Venezuela 17
MX - Messico 15
PK - Pakistan 15
MA - Marocco 14
AU - Australia 12
EC - Ecuador 12
CO - Colombia 11
ES - Italia 11
SA - Arabia Saudita 11
CL - Cile 10
KE - Kenya 10
PH - Filippine 10
NL - Olanda 9
JM - Giamaica 8
MY - Malesia 8
NP - Nepal 8
PE - Perù 8
TN - Tunisia 8
CZ - Repubblica Ceca 7
DZ - Algeria 7
EG - Egitto 7
IE - Irlanda 7
IL - Israele 7
NG - Nigeria 7
OM - Oman 7
PY - Paraguay 7
BJ - Benin 6
PL - Polonia 6
UY - Uruguay 6
AE - Emirati Arabi Uniti 5
CR - Costa Rica 5
IR - Iran 5
TT - Trinidad e Tobago 5
CI - Costa d'Avorio 4
DO - Repubblica Dominicana 4
JO - Giordania 4
KZ - Kazakistan 4
NI - Nicaragua 4
AT - Austria 3
BN - Brunei Darussalam 3
BS - Bahamas 3
DK - Danimarca 3
GT - Guatemala 3
GY - Guiana 3
HR - Croazia 3
MD - Moldavia 3
PS - Palestinian Territory 3
AZ - Azerbaigian 2
BA - Bosnia-Erzegovina 2
BY - Bielorussia 2
ET - Etiopia 2
HN - Honduras 2
HU - Ungheria 2
KW - Kuwait 2
LB - Libano 2
LT - Lituania 2
LV - Lettonia 2
LY - Libia 2
PA - Panama 2
QA - Qatar 2
RO - Romania 2
RS - Serbia 2
TH - Thailandia 2
TW - Taiwan 2
AO - Angola 1
BB - Barbados 1
BH - Bahrain 1
BO - Bolivia 1
EE - Estonia 1
GD - Grenada 1
GR - Grecia 1
Totale 20.149
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Città #
Woodbridge 1.223
Ashburn 959
Fairfield 927
Ann Arbor 914
Singapore 903
Hong Kong 766
Houston 743
Chandler 682
Santa Clara 589
San Jose 445
Seattle 418
Dallas 413
Sofia 374
Wilmington 355
Cambridge 342
Shanghai 297
Jacksonville 296
Hefei 274
Milan 269
Beijing 262
Seoul 227
Ottawa 226
New York 225
Izmir 166
Boardman 154
Princeton 146
Lawrence 144
Nanjing 141
Medford 136
Lauterbourg 125
Bremen 107
Des Moines 107
Los Angeles 96
Bern 83
Ho Chi Minh City 77
Council Bluffs 74
Buffalo 72
Serra 71
Dearborn 63
Nanchang 63
Dong Ket 59
Istanbul 59
Columbus 58
San Diego 56
Jüchen 53
The Dalles 53
Redondo Beach 48
Hanoi 47
Tokyo 47
Kunming 42
São Paulo 42
Dakar 38
Helsinki 37
Boulder 33
Pune 28
Redwood City 27
Shenyang 26
Ogden 25
Rio de Janeiro 24
Brussels 22
Florence 22
Tashkent 22
Falls Church 20
Hebei 19
Belo Horizonte 18
Tianjin 17
Munich 16
San Francisco 16
Changsha 15
Guangzhou 15
Jiaxing 15
Dhaka 14
Norwalk 14
Rome 14
Curitiba 13
Fuzhou 12
Guarulhos 12
Jakarta 12
London 12
Orange 12
Boston 11
Frankfurt am Main 10
Haiphong 10
Ribeirão Preto 10
Washington 10
Atlanta 9
Auburn Hills 9
Da Nang 9
Marseille 9
Nairobi 9
Porto Alegre 9
Turku 9
Brasília 8
Hangzhou 8
Hải Dương 8
Lanzhou 8
Phoenix 8
Verona 8
Changchun 7
Chennai 7
Totale 15.264
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Nome #
An ab initio study of the photodissociation of nitrosoalkanes and nitrosamines. 272
On the direct calculation of the time evolution of excited molecular states in the presence of non adiabatic interactions. 239
Theoretical determination of the Gibbs energy of solution and transfer between immiscible solvents, with comments on the dynamics of phase transfer 232
Torsional barriers and the electronic spectrum of nitrosomethane. 225
A computational ab initio model for the evaluation of thermodynamic functions for solvent transfer processes 220
A simple solvent model for electron transfer reactions. 220
Chemical reactions in solution. Modelling of the delay of solvent synchronism (dielectric friction) along the reaction path of a SN2 reaction. 211
Properties of excited states of molecules in solution described with continuum solvation models 209
Electron correlation and relative energetic characteristics of complex hydrides of light elements. Part I: beryllohydrides. 207
Evaluation of the dispersion contribution to the solvation energy. Computational model in the continuum approximation 196
Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methylcyclopentanone 196
An attempt to bridge the gap between computation and experiment for nonlinear optical properties: Macroscopic susceptibilities in solution 194
An evaluation of solvent effects on isomerization mechanisms in diimide and methylenimine. 193
Molecular reactivity in solution. Modelling of the effects of the solvent and of its stochastic fluctuation on the SN2 reaction. 192
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 191
Roto-electronic and spin-orbit couplings in the predissociation of HNO. A theoretical calculation. 190
Alternative paths in the ring opening of oxadiaziridine: the diimide N-oxide versus the oxodiimide rearrangement. 190
Azoxycompounds and oxadiaziridines. An ab initio study of the ring closure reactions and of the cis-trans isomerizations. 186
On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling” 184
How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media 184
A new definition of cavities for the computation of solvation free energies by the Polarizable Continuum Model 183
Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model 182
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 181
DefPol: a new procedure to build molecular surfaces and its use in continuum solvation methods 179
Integral equation methods for molecular scale calculations in the liquid phase 178
Molecular interactions in solution: an overview of methods based on continuous distributions of the solvent. 176
Geometry optimization of molecular structures in solution by the Polarizable Continuum Model 172
Studying SERS from metal nanoparticles and nanoparticle aggregates with continuum models 170
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 169
How solvent controls electronic energy transfer and light harvesting 169
DFT calculations of deuterium quadrupolar tensor in crystal anthracene 169
Solvation response in water: a study based on Molecular Dynamics simulations and Quantum Mechanical calculations 167
Nuclear magnetic shieldings in solution: gauge invariant atomic orbital calculation using the polarizable continuum model 165
Dispersion and Repulsion Contributions to the Solvation Free Energy: Comparison of Quantum Mechanical and Classical Approaches in the Polarizable Continuum Model 165
Solvation energy with the ab initio PCM-QINT method: tautomeric equilibria 163
A time-dependent Polarizable Continuum Model: theory and application 163
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 163
A New Integral Equation Formalism for the Polarizable Continuum Model: Theoretical Background and Applications to Isotropic and Anisotropic Dielectrics, 163
Quantum mechanical models for reactions in solution 162
Ab initio study of the SN@ reaction CH3Cl+CL- -> Cl- + CH3Cl in supercritical water with the PCM model 160
Nonequilibrium formulation of infrared frequencies and intensities in solution: analytical evaluation within the Polarizable Continuum Model 160
On the effect of Pauli repulsion and dispersion on static molecular polarizabilities and hyperpolarizabilities in solution 160
Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent 159
New developments in the symmetry-adpted algorithm of the Polarizable Continuum Model 158
Molecular Interactions and Inclusion Phenomena in Substituted beta-Cyclodextrins. Simple Inclusion Probes: H2O, C, CH4, C6H6, NH4+, HCOO– 157
Solvent polarity scales revisited: A ZINDO-PCM study of solvatochromism of betaine -30 155
Prediction of the pKa of carboxylic acids using the ab initio continuum-solvation model PCM-UAHF . 154
FREE-ENERGIES AND STRUCTURES OF HYDRATED CATIONS, BASED ON EFFECTIVE PAIR POTENTIALS 153
Solvation Dynamics in Acetonitrile: A Study Incorporating Solute Electronic Response and Nuclear Relaxation 150
Preferential solvation of Ca(2+) in aqueous solutions containing ammonia: A Molecular dynamics study 149
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 148
Modeling Solvent Effects on Chiroptical Properties 147
Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials 146
Quantum Mechanics/Molecular mechanics (QM/MM) 145
Excitation energies of a molecule close to a metal surface 145
Quantum-mechanical continuum solvation study of the polarization of halides at the air/water interface 145
Formation and relaxation of excited states in solution: a new time dependent Polarizable Continuum Model based on Time-Dependent Density Functional theory 145
Glycine and Alanine: a theoretical study of solvent effects upon energetics and molecular response properties 145
Analysis of the opposite solvent effects caused by different cavities on the metal-water distance of monoatomic cation hydrates 143
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 143
A polarizable continuum model for molecules at dffuse interfaces 142
Toward an effective and reliable representation of solvent effects in the study of biochemical systems 142
Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model 141
Electronic excitation energies of molecules in solution: State specific and linear response methods for non-equilibrium solvation models 140
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes, in Quantum Biochemistry 140
Quantum Mechanical Continuum Solvation Models 140
Hydration shell structure of the calcium ion from simulations with ab initio effective pair potentials. 140
Recent advances in the description of solvent effects with the Polarizable Comtinuum Model 139
Molecular properties in solution described with a continuum solvation model 139
Cationic dye dimers: a theoretical study 139
Molecular interactions and inclusion phenomena in substituted betacyclodextrins. simple inclusion probes: H2O, C,CH4,NH4+,Hcoo- 137
Free energy and entropy for inserting cavities in water: Comparison of Monte Carlo simulation and scaled particle theory results 137
Solvent effects on Electronic Spectra: an extension of the Polarizable Continuum Model to the ZINDO method 137
Ab initio study of ionic solutions by a polarizable continuum dielectric model 136
The evaluation of nonadiabatic matrix elements. A comparison of different approximations applied to LiH X-A 1Sigma+. 135
A new formulation opf the PCM solvation method: PCM-QINT 134
Cavity and reaction field: "robust" concepts. Perspectve on Ëlectric moments of molecules in liquids" L.Onsager, J. Amer. Chem. Soc. 58 1486 (1936) 133
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 133
A Second-Order, Quadratically Convergent Multiconfigurational Self-Consistent Field Polarizable Continuum Model for Equilibrium and Non-Equilibrium Solvation 133
Ab initio study of the electronic excited states in 4-(N,N-dimethylamino)benzonitrile with inclusion of solvent effects: the internal charge transfer process 132
Analytical Free Energy Second Derivatives with respect to Nuclear Coordinates: a Complete Formulation for Electrostatic Continuum Solvation Models 132
Ab initi calculaton of 17O NMR chemical shft for water. The limit of PCM theory and the role of hydrogen-bond geometry and cooperativity 131
Thirty years of continuum solvation chemistry: a revew, and prospects for the near future 131
Theoretical approach to the calculation of vibrational Raman spectra in solution within the Polarizable Continuum Model 131
Aspects of electrophilic bromination of alkenes in solution. Theoretical calculation of atomic charges in bromonium ions. 131
Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape 130
Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol 130
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 130
Excitation energy transfer (EET) between molecules in condensed matter: a novel application of the Polarizable Continuum model (PCM) 129
SCRF:Continuum Quantum Mechanical Solvation Methods 127
Solvent Effects on Static and Dynamic Polarizability and Hyperpolarizabilities of Acetonitrile 127
Effective generation of molecular cavities in the Polarizable Continuum Model by the DefPol procedure 126
On the Effect of Pauli Repulsion and Dispersion on Static Molecular Polarizabilities and Hyperpolarizabilities in Solution 126
On the calculation of local field factors for microscopic static hyperpolarizabilities of molecules in solution with the aid of quantum mechanical methods 125
Surface enhanced Raman scattering from a single molecule adsorbed on a metal particle aggregate: a theoretical study 124
Degenerate lithium-hydrogen exchange reactions: an alternative mechanism for metalation of CH4 in gas phase and in THF solution 123
Modelling of the 3-D structure of human interferon a-k and characterization of its surface molecular properties 122
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) 122
Prediction of solvent effects on vibrational intensities and Raman activities in solution with the Polarizable Continuum Model: a study of push-pull molecules 122
The Cotton--Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution 122
Totale 15.827
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Categoria #
all - tutte 56.278
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 56.278
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
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
2025/20263.890 268 768 463 204 309 398 609 181 180 309 119 82
2026/202723 23 0 0 0 0 0 0 0 0 0 0 0
Totale 20.264