CINECA IRIS Institutional Research Information System

TOMASI, IACOPO
 Distribuzione geografica
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Continente #
NA - Nord America 8.348
EU - Europa 2.456
AS - Asia 1.181
AF - Africa 49
OC - Oceania 13
SA - Sud America 8
Totale 12.055
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Nazione #
US - Stati Uniti d'America 8.111
IT - Italia 739
CN - Cina 659
BG - Bulgaria 374
SE - Svezia 317
DE - Germania 297
CA - Canada 235
UA - Ucraina 233
TR - Turchia 168
FI - Finlandia 160
SG - Singapore 124
VN - Vietnam 123
GB - Regno Unito 115
CH - Svizzera 86
RU - Federazione Russa 53
IN - India 51
SN - Senegal 35
HK - Hong Kong 33
FR - Francia 29
BE - Belgio 22
AU - Australia 12
CZ - Repubblica Ceca 6
NG - Nigeria 6
BR - Brasile 5
JP - Giappone 5
NL - Olanda 5
IR - Iran 4
MY - Malesia 4
CI - Costa d'Avorio 3
EG - Egitto 3
ES - Italia 3
HR - Croazia 3
IE - Irlanda 3
IL - Israele 3
AT - Austria 2
CL - Cile 2
DK - Danimarca 2
ZA - Sudafrica 2
AR - Argentina 1
BA - Bosnia-Erzegovina 1
CR - Costa Rica 1
EE - Estonia 1
HU - Ungheria 1
ID - Indonesia 1
IQ - Iraq 1
JO - Giordania 1
KW - Kuwait 1
KZ - Kazakistan 1
LV - Lettonia 1
MD - Moldavia 1
MX - Messico 1
NZ - Nuova Zelanda 1
PL - Polonia 1
RO - Romania 1
SA - Arabia Saudita 1
TJ - Tagikistan 1
Totale 12.055
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Città #
Woodbridge 1.223
Fairfield 927
Ann Arbor 914
Houston 739
Chandler 682
Seattle 418
Ashburn 412
Sofia 374
Wilmington 354
Cambridge 342
Jacksonville 296
Milan 266
Beijing 228
Ottawa 226
New York 207
Izmir 163
Princeton 146
Lawrence 144
Nanjing 141
Medford 136
Bremen 107
Des Moines 107
Bern 83
Serra 71
Singapore 66
Dearborn 63
Nanchang 63
Dong Ket 59
San Diego 54
Jüchen 53
Kunming 41
Dakar 35
Boulder 33
Hong Kong 32
Redwood City 27
Shenyang 26
Ogden 25
Pune 23
Florence 21
Hefei 21
Brussels 20
Falls Church 20
Hebei 19
Changsha 15
Jiaxing 15
Tianjin 15
Los Angeles 14
Norwalk 14
Rome 13
Orange 12
Washington 10
Auburn Hills 9
London 9
San Francisco 9
Boardman 8
Boston 8
Lanzhou 8
Marseille 8
Phoenix 8
Verona 8
Jinan 7
Tappahannock 7
Changchun 6
Council Bluffs 6
Dortmund 6
Hangzhou 6
Indiana 6
Lagos 6
Sydney 6
Capannori 5
Frankfurt am Main 5
Shanghai 5
Augusta 4
Guangzhou 4
Kilburn 4
Kuala Lumpur 4
Ningbo 4
Olomouc 4
Pisa 4
San Mateo 4
Toronto 4
Abidjan 3
Anghiari 3
Ardabil 3
Cairo 3
Groningen 3
Leawood 3
Melbourne 3
Monmouth Junction 3
State College 3
São Paulo 3
Tokyo 3
Walnut 3
Xian 3
Yellow Springs 3
Zagreb 3
Baotou 2
Berlin 2
Chengdu 2
Dublin 2
Totale 9.750
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Nome #
An ab initio study of the photodissociation of nitrosoalkanes and nitrosamines. 191
On the direct calculation of the time evolution of excited molecular states in the presence of non adiabatic interactions. 164
Theoretical determination of the Gibbs energy of solution and transfer between immiscible solvents, with comments on the dynamics of phase transfer 164
A computational ab initio model for the evaluation of thermodynamic functions for solvent transfer processes 151
A simple solvent model for electron transfer reactions. 149
Torsional barriers and the electronic spectrum of nitrosomethane. 144
Chemical reactions in solution. Modelling of the delay of solvent synchronism (dielectric friction) along the reaction path of a SN2 reaction. 141
Roto-electronic and spin-orbit couplings in the predissociation of HNO. A theoretical calculation. 141
Alternative paths in the ring opening of oxadiaziridine: the diimide N-oxide versus the oxodiimide rearrangement. 136
Properties of excited states of molecules in solution described with continuum solvation models 135
Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model 135
Evaluation of the dispersion contribution to the solvation energy. Computational model in the continuum approximation 134
Electron correlation and relative energetic characteristics of complex hydrides of light elements. Part I: beryllohydrides. 131
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 131
An attempt to bridge the gap between computation and experiment for nonlinear optical properties: Macroscopic susceptibilities in solution 128
Azoxycompounds and oxadiaziridines. An ab initio study of the ring closure reactions and of the cis-trans isomerizations. 128
Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methylcyclopentanone 127
Nuclear magnetic shieldings in solution: gauge invariant atomic orbital calculation using the polarizable continuum model 125
Molecular reactivity in solution. Modelling of the effects of the solvent and of its stochastic fluctuation on the SN2 reaction. 123
A new definition of cavities for the computation of solvation free energies by the Polarizable Continuum Model 123
DefPol: a new procedure to build molecular surfaces and its use in continuum solvation methods 123
Solvation response in water: a study based on Molecular Dynamics simulations and Quantum Mechanical calculations 122
Integral equation methods for molecular scale calculations in the liquid phase 119
On the effect of Pauli repulsion and dispersion on static molecular polarizabilities and hyperpolarizabilities in solution 118
An evaluation of solvent effects on isomerization mechanisms in diimide and methylenimine. 117
Geometry optimization of molecular structures in solution by the Polarizable Continuum Model 117
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 111
Ab initio effective pair potentials for simulations of the liquid state, based on the polarizable continuum model of the solvent 111
Molecular interactions in solution: an overview of methods based on continuous distributions of the solvent. 110
Solvation energy with the ab initio PCM-QINT method: tautomeric equilibria 110
Quantum mechanical models for reactions in solution 110
On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling” 110
How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media 108
New developments in the symmetry-adpted algorithm of the Polarizable Continuum Model 103
A New Integral Equation Formalism for the Polarizable Continuum Model: Theoretical Background and Applications to Isotropic and Anisotropic Dielectrics, 102
Ab initio study of ionic solutions by a polarizable continuum dielectric model 99
Toward an effective and reliable representation of solvent effects in the study of biochemical systems 99
Ab initio study of the SN@ reaction CH3Cl+CL- -> Cl- + CH3Cl in supercritical water with the PCM model 95
Ab initio study of the electronic excited states in 4-(N,N-dimethylamino)benzonitrile with inclusion of solvent effects: the internal charge transfer process 95
Aspects of electrophilic bromination of alkenes in solution. Theoretical calculation of atomic charges in bromonium ions. 94
Excitation energies of a molecule close to a metal surface 93
Cavity and reaction field: "robust" concepts. Perspectve on Ëlectric moments of molecules in liquids" L.Onsager, J. Amer. Chem. Soc. 58 1486 (1936) 93
Molecular Interactions and Inclusion Phenomena in Substituted beta-Cyclodextrins. Simple Inclusion Probes: H2O, C, CH4, C6H6, NH4+, HCOO– 91
A polarizable continuum model for molecules at dffuse interfaces 91
Quantum-mechanical continuum solvation study of the polarization of halides at the air/water interface 91
Studying SERS from metal nanoparticles and nanoparticle aggregates with continuum models 91
On the Effect of Pauli Repulsion and Dispersion on Static Molecular Polarizabilities and Hyperpolarizabilities in Solution 91
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 91
Quantum Mechanics/Molecular mechanics (QM/MM) 90
Ab initi calculaton of 17O NMR chemical shft for water. The limit of PCM theory and the role of hydrogen-bond geometry and cooperativity 90
Surface enhanced Raman scattering from a single molecule adsorbed on a metal particle aggregate: a theoretical study 90
Effective generation of molecular cavities in the Polarizable Continuum Model by the DefPol procedure 89
Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials 88
FREE-ENERGIES AND STRUCTURES OF HYDRATED CATIONS, BASED ON EFFECTIVE PAIR POTENTIALS 87
Solvent Effects on Static and Dynamic Polarizability and Hyperpolarizabilities of Acetonitrile 87
The evaluation of nonadiabatic matrix elements. A comparison of different approximations applied to LiH X-A 1Sigma+. 87
Free energy and entropy for inserting cavities in water: Comparison of Monte Carlo simulation and scaled particle theory results 86
A time-dependent Polarizable Continuum Model: theory and application 86
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 86
Preferential solvation of Ca(2+) in aqueous solutions containing ammonia: A Molecular dynamics study 86
Analysis of the opposite solvent effects caused by different cavities on the metal-water distance of monoatomic cation hydrates 84
Prediction of the pKa of carboxylic acids using the ab initio continuum-solvation model PCM-UAHF . 83
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 83
Thirty years of continuum solvation chemistry: a revew, and prospects for the near future 82
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 81
Solvent polarity scales revisited: A ZINDO-PCM study of solvatochromism of betaine -30 81
Hydration shell structure of the calcium ion from simulations with ab initio effective pair potentials. 80
Modeling Solvent Effects on Chiroptical Properties 79
Molecular interactions and inclusion phenomena in substituted betacyclodextrins. simple inclusion probes: H2O, C,CH4,NH4+,Hcoo- 78
A Second-Order, Quadratically Convergent Multiconfigurational Self-Consistent Field Polarizable Continuum Model for Equilibrium and Non-Equilibrium Solvation 78
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) 77
Prediction of solvent effects on vibrational intensities and Raman activities in solution with the Polarizable Continuum Model: a study of push-pull molecules 77
Cationic dye dimers: a theoretical study 77
A new formulation opf the PCM solvation method: PCM-QINT 76
SCRF:Continuum Quantum Mechanical Solvation Methods 76
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 76
Recent advances in the description of solvent effects with the Polarizable Comtinuum Model 75
Theoretical approach to the calculation of vibrational Raman spectra in solution within the Polarizable Continuum Model 75
On the calculation of local field factors for microscopic static hyperpolarizabilities of molecules in solution with the aid of quantum mechanical methods 75
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 75
Glycine and Alanine: a theoretical study of solvent effects upon energetics and molecular response properties 75
n-alkyl alcohols at the water/vapor and the water/benzene interfaces: a study on phase trasfer energies 73
Degenerate lithium-hydrogen exchange reactions: an alternative mechanism for metalation of CH4 in gas phase and in THF solution 73
Analytical Free Energy Second Derivatives with respect to Nuclear Coordinates: a Complete Formulation for Electrostatic Continuum Solvation Models 73
Dispersion and Repulsion Contributions to the Solvation Free Energy: Comparison of Quantum Mechanical and Classical Approaches in the Polarizable Continuum Model 73
Formation and relaxation of excited states in solution: a new time dependent Polarizable Continuum Model based on Time-Dependent Density Functional theory 72
Variation of surface partition in GEPOL: effects on solvation free energy and free-energy profiles 72
Modelling of the 3-D structure of human interferon a-k and characterization of its surface molecular properties 71
Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model 71
Modelling of beta-cyclodextrin with L-alpha-aminoacids residues 71
Excitation energy transfer (EET) between molecules in condensed matter: a novel application of the Polarizable Continuum model (PCM) 71
Lifetimes of electronic excited states of a molecule close to a surface 70
Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape 70
The Cotton--Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution 70
Electronic excitation energies of molecules in solution: State specific and linear response methods for non-equilibrium solvation models 69
Modelling of molecular interactions and inclusion phenomena in substituted beta-cyclodextrin: from simple probes to proteins 69
Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol 69
The effects of solvation in the theoretical spectra of cationic dyes 69
The cis-trans thermal and photochemical interconversion mechanisms in the diimide N-oxide. A comparison of the results obtainable with different ab initio calculation techniques. 69
Towards "chemical congruence"in the models of Theoretical Chemistry 68
Totale 9.744
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Categoria #
all - tutte 30.500
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 30.500
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/20202.457 343 217 85 166 264 256 293 202 259 144 187 41
2020/2021987 115 44 99 45 108 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
Totale 12.157