CINECA IRIS Institutional Research Information System

CACELLI, IVO
 Distribuzione geografica
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Continente #
NA - Nord America 10.420
EU - Europa 3.483
AS - Asia 1.602
SA - Sud America 77
AF - Africa 43
OC - Oceania 8
Continente sconosciuto - Info sul continente non disponibili 7
Totale 15.640
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Nazione #
US - Stati Uniti d'America 10.177
SE - Svezia 1.075
IT - Italia 1.003
CN - Cina 937
BG - Bulgaria 342
SG - Singapore 283
UA - Ucraina 259
CA - Canada 241
DE - Germania 179
TR - Turchia 171
GB - Regno Unito 158
FI - Finlandia 152
VN - Vietnam 127
CH - Svizzera 121
BR - Brasile 68
RU - Federazione Russa 67
FR - Francia 51
HK - Hong Kong 39
BE - Belgio 24
SN - Senegal 23
ES - Italia 12
CI - Costa d'Avorio 9
IE - Irlanda 7
IN - India 7
JP - Giappone 7
EU - Europa 6
AU - Australia 5
NL - Olanda 5
RO - Romania 5
TW - Taiwan 5
PK - Pakistan 4
ZA - Sudafrica 4
AR - Argentina 3
AT - Austria 3
BJ - Benin 3
CZ - Repubblica Ceca 3
EC - Ecuador 3
GR - Grecia 3
IL - Israele 3
IQ - Iraq 3
NO - Norvegia 3
NZ - Nuova Zelanda 3
OM - Oman 3
PL - Polonia 3
UZ - Uzbekistan 3
AM - Armenia 2
CO - Colombia 2
DK - Danimarca 2
HR - Croazia 2
MA - Marocco 2
A2 - ???statistics.table.value.countryCode.A2??? 1
AE - Emirati Arabi Uniti 1
AL - Albania 1
AO - Angola 1
BD - Bangladesh 1
CR - Costa Rica 1
EG - Egitto 1
ID - Indonesia 1
IR - Iran 1
JO - Giordania 1
KR - Corea 1
LV - Lettonia 1
MX - Messico 1
MY - Malesia 1
PE - Perù 1
RS - Serbia 1
SK - Slovacchia (Repubblica Slovacca) 1
TJ - Tagikistan 1
Totale 15.640
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Città #
Woodbridge 1.635
Ann Arbor 1.374
Fairfield 1.056
Houston 1.038
Chandler 714
Santa Clara 512
Ashburn 504
Seattle 414
Milan 378
Jacksonville 368
Cambridge 358
Sofia 342
Wilmington 341
Shanghai 264
Ottawa 235
Beijing 227
New York 212
Serra 195
Singapore 161
Princeton 143
Boardman 137
Lawrence 132
Medford 123
Bern 118
Nanjing 118
Izmir 117
Des Moines 98
Dearborn 72
Jüchen 71
San Diego 70
Dong Ket 50
Istanbul 50
Nanchang 49
Hong Kong 38
Boulder 34
Kunming 30
Marseille 29
Shenyang 25
Brussels 24
Dakar 23
Changsha 22
Chicago 22
Indiana 21
Falls Church 20
London 20
Rome 19
Tianjin 18
Hebei 16
Fuzhou 15
Hefei 14
Jiaxing 14
Norwalk 14
Ogden 14
Quanzhou 14
Redwood City 14
Los Angeles 13
Orange 13
Verona 13
Florence 10
Hangzhou 10
Abidjan 9
Auburn Hills 9
Frankfurt am Main 9
Washington 9
Bremen 8
Council Bluffs 8
Phoenix 8
Shenzhen 8
Guangzhou 7
Livorno 7
Madrid 7
Pune 7
Wuhan 7
Lanzhou 6
Changchun 5
Renton 5
São Paulo 5
Belo Horizonte 4
Dublin 4
Edinburgh 4
Helsinki 4
Johannesburg 4
Paris 4
Tappahannock 4
Xiamen 4
Acton 3
Chiswick 3
Cotonou 3
Jinan 3
Kaohsiung 3
Rio de Janeiro 3
Stezzano 3
Stockholm 3
Tashkent 3
Vienna 3
Walnut 3
Agira 2
Auckland 2
Boston 2
Brno 2
Totale 12.392
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Nome #
H2S photoabsorption and photoionization cross sections by Stieltjes imaging 177
Transition probability and photoionization cross section calculations for CH4 and HF by one-center expansion and Stieltjes technique 169
Photoionization and photoabsorption cross section calculations in molecules : CH4, NH3, H2O and HF 169
Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control 166
Molecular photoionization cross section and asymmetry parameters by L2 basis function calculations: H2O 165
Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: setup and validation 163
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations 159
Theoretical Study of Photochemical Isomerization of Colchicine 159
Independent Electron Models: Hartree-Fock for Many-Electron Atoms 157
Differential photoionization cross section calculations for HI using the random-phase approximation with L(2) basis functions 157
Sensors for DNA Detection: Theoretical Investigation of the Conformational Properties of Immobilized Single-Strand DNA 157
On the calculation of two-photon ionization cross section 156
BALOO: A fast and versatile code for accurate multireference variational/perturbative calculations 155
GAUSSIAN-TYPE ORBITALS BASIS-SETS FOR THE CALCULATION OF CONTINUUM PROPERTIES IN MOLECULES - THE DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION OF LI-2 AND LIH 155
Solvent effect on the optical properties of [(NH3)(5)Ru-pyrazine](+m) (m=2,3) complexes by ab initio calculations 154
Photoionization cross section calculations of HCl by the Stieltjes technique. Effect of the channel coupling 152
Continuum by L2 methods : molecular photoionization cross section 151
Two photon bound bound electronic transition calculations in molecules: results for NH3 and HF 150
Theoretical study of the dissociation of the HF+ and DF+ ions in the B 2Sigma+ state by classical trajectories 150
MOLECULAR DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION CALCULATIONS WITH L2 BASIS FUNCTIONS IN THE RANDOM-PHASE APPROXIMATION - RESULTS FOR H2O 150
Electronic properties by Green's Function calculations. Renormalized optical potential results: Ne, Ar, HF, H2O, NH3 149
Two-photon ionization cross section calculation for H2O 149
Angular distribution of photoelectrons from two-photon ionization in molecules : H2O 145
Analysis of Electron Transfer in Substituted Biphenylmethane 145
Modified virtual orbitals for CI calculations of energy splitting in organic diradicals 145
O 1s -> sigma* resonance in O-2: Inadequacy of only two exchange-split components 145
Two-photon transition probability calculations: electronic transitions in methane 144
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations 144
Banana-shaped molecules peculiarly oriented in a magnetic field: 2H NMR spectroscopy and Quantum Mechanical calculations 144
Photoionization cross section calculations for H2O and NH3 by one center expansion and Stieltjes technique 141
Calculation of the photoabsorption of HF in the Vacuum UV 141
A two-state computational investigation of the methane C-H and ethane C-C oxidative addition to [CpM(PH$_3$]n+ (M=Co,Rh,Ir; n=0,1) 141
Magnetic interactions in phenyl-bridged nitroxide diradicals: conformational effects by multireference and broken symmetry DFT approaches 140
Two-photon ionization calculations. Results for H2O 139
Theoretical study of the dissociation of HF+ in the B 2Sigma+ state by quantum mechanical methods 138
Calculation of the differential photoionization cross section of HF 137
An automated approach for the parameterization of accurate intermolecular force-fields. Pyridine as a case study 137
Theoretical study of the absorption spectrum of [(NH3)(5)Ru-(4,4 '-bipyridine)](2+) in solution 137
Accuracy of quantum mechanically derived force-fields parameterized from dispersion-corrected DFT data: the benzene dimer as a prototype for aromatic interactions 137
Absorption and electroabsorption spectra of [(NH3)5Ru-(4,4'-bipyridine)-Ru(NH3)5]4+ in water by ab initio calculations 136
Gaussian Type Orbitals basis sets for the calculation of continuum properties in molecules: the differential photoionization cross section of acetylene 136
Solvent effect on the optical properties of (NH3)5RU-pyrazine+M (M=2,3) complexes by ab initio calculations. 135
Performance of polynomial Gaussian functions in describing the molecular electronic continuum 135
Computer Simulation of Solid and Liquid Benzene with an Atomistic Interaction Potential Derived from ab Initio Calculations 135
Photoionization cross section calculations using Dyson amplitudes: results for Ne 134
BASIS SET AND GAUGE DEPENDENCE OF ABINITIO RADIATIVE LIFETIMES FOR THE A 2-SIGMA+ STATE OF THE HF+ MOLECULE 134
Calculation of the differential photoionization cross section of formaldehyde 134
Parameterization and validation of intramolecular force fields derived from DFT calculations 133
Why Thiocolchicine does not undergo Photochemical Isomerization: a Theoretical Study 133
Modeling benzene with single-site potentials from ab initio calculations: a step toward hybrid models of complex molecules 132
Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach 131
Outer shell ionization potentials for Ethane by a many body Green's Function method 131
GAUSSIAN-TYPE ORBITAL BASIS-SETS FOR THE CALCULATION OF CONTINUUM PROPERTIES IN MOLECULES - THE PHOTOIONIZATION CROSS-SECTION OF H-2 130
Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles 130
Ab initio calculations of the Franck-Condon factors for ionization of HF and DF in the X 2Pi and A 2Sigma+ states 128
Parameterization and validation of an accurate force-field for the simulation of alkylamine functionalized Silicon (111) surfaces 127
Stability of the nematic phase of 4-n-pentyl-4 '-cyanobiphenyl studied by computer simulation using a hybrid model 127
Line shape study of three-photon ionization through intermediate states of Rb atoms. 126
Modeling benzene with single-site potentials from ab initio calculations: A step toward hybrid models of complex molecules 126
I/V characteristics of a molecular switch 126
DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION CALCULATIONS FOR H2S USING THE RANDOM-PHASE-APPROXIMATION WITH L(2) BASIS FUNCTIONS 125
THE CALCULATION OF PHOTOIONIZATION CROSS-SECTIONS OF SIMPLE POLYATOMIC-MOLECULES BY L2 METHODS 124
Intermolecular Force-Fields of large molecules by the Fragmentation Reconstruction Method (FRM): application to a nematic liquid crystal 124
Structure-properties relationships in triplet ground state organic diradicals. A computational study 124
An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets 123
Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance 122
Computer simulation of p-phenyls with interaction potentials from ab-initio calculations 120
Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons 120
Geometry optimization of large and flexible van der Waals dimers: a Fragmentation-Reconstruction Approach 119
DNA hybridization mechanism on silicon nanowires: a molecular dynamics approach 118
Intermolecular interactions in eumelanins: A computational bottom-up approach. I. small building blocks 118
Theoretical prediction of the Abraham hydrogen bond acidity and basicity factors from a Reaction Field method 117
Line shape study of two-color three-photon ionization of Rb atoms 117
Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations 116
Electron pairing as a stabilizing factor in open-shell organometallics. The case of 15-electron CpMCl(2)(PH3) (M=Cr and Mo) 115
How the odd-even effects on the inter-molecular potentials propagate to the order parameter in the 4-cyano-4 ' n-alkylbiphenyl series 115
Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with Ab initio derived force fields 115
[(NH3)5Ru(1,2,4,5-tetrazine)]2+: Synthesis and Experimental and Theoretical Study of its Solvatochromism in the Visible Spectral Region 114
Theoretical study of building blocks for molecular switches based on electrically induced conformational changes 114
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 113
Computational Screening of Weak Hydrogen Bond Networks: Predicting Stable Structures for Difluoromethane Oligomers 113
Gaussian-type-orbital basis sets for the calculation of continuum properties in molecules: The differential photoionization cross section of molecular nitrogen 113
STRUCTURE AND PROPERTIES OF FRACTIONAL CHARGE MOLECULAR-SYSTEMS - QUARK MOLECULAR-HYDROGEN IONS 112
Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates 111
Organic Functionalization and Optimal Coverage of a Silicon (111) Surface in Solvent: a Computational Study 110
Complementary and Partially Complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing 110
Calculation of the differential photoionization cross-section of PH3 109
Numerical investigation of a Molecular Switch based on conformational change, with the inclusion of contacts 109
An improved optical potential for many body Green's Function calculations : LiH and H2O 109
The Hartree-Fock Method 109
CALCULATION OF THE DIFFERENTIAL 2-PHOTON IONIZATION CROSS-SECTION OF H2S 108
Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study 107
Proton and Electron Transfer Mechanisms in the Formation of Neutral and Charged Quinhydrone-like Complexes: a Multi-layered Computational Study 107
Perturbative multireference configuration interaction (CI-MRPT2) calculations in a focused dynamical approach: A computational study of solvatochromism in pyrimidine 107
Response Function study of CO photoionization: Ab-Initio SCF and Density Functional results 105
Conductance modulation in molecular devices via field-induced conformational change 105
Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach 105
Theoretical study of the 15- and 17-electron structures of Cyclopentadienyl-Cromium(III) and of Cyclopentadienyl-Molybdenum(III) complexes. Dicloride and dimethyl compounds 104
Theoretical study of a molecular junction with asymmetric current/voltage characteristics 104
Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach 102
Totale 13.160
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Categoria #
all - tutte 42.468
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 42.468
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/20201.174 0 0 0 0 0 0 305 208 283 132 206 40
2020/20211.252 134 47 90 72 157 50 77 94 164 100 86 181
2021/20221.671 82 104 58 172 277 215 48 92 65 76 64 418
2022/20231.911 288 288 118 204 174 297 29 156 260 14 73 10
2023/20241.375 243 151 225 92 201 226 31 39 21 15 14 117
2024/20251.374 10 169 19 222 399 313 242 0 0 0 0 0
Totale 15.774