CINECA IRIS Institutional Research Information System

CACELLI, IVO
 Distribuzione geografica
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Continente #
NA - Nord America 9.902
EU - Europa 3.436
AS - Asia 1.051
AF - Africa 35
OC - Oceania 8
Continente sconosciuto - Info sul continente non disponibili 7
SA - Sud America 6
Totale 14.445
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Nazione #
US - Stati Uniti d'America 9.661
SE - Svezia 1.075
IT - Italia 1.003
CN - Cina 602
BG - Bulgaria 342
UA - Ucraina 257
CA - Canada 241
DE - Germania 179
GB - Regno Unito 157
FI - Finlandia 152
SG - Singapore 139
VN - Vietnam 127
CH - Svizzera 121
TR - Turchia 118
FR - Francia 51
HK - Hong Kong 35
RU - Federazione Russa 32
BE - Belgio 24
SN - Senegal 22
ES - Italia 11
CI - Costa d'Avorio 9
IN - India 7
JP - Giappone 7
EU - Europa 6
AU - Australia 5
IE - Irlanda 5
TW - Taiwan 5
BR - Brasile 4
PK - Pakistan 4
RO - Romania 4
AT - Austria 3
CZ - Repubblica Ceca 3
GR - Grecia 3
NL - Olanda 3
NO - Norvegia 3
NZ - Nuova Zelanda 3
PL - Polonia 3
ZA - Sudafrica 3
DK - Danimarca 2
EC - Ecuador 2
HR - Croazia 2
IL - Israele 2
A2 - ???statistics.table.value.countryCode.A2??? 1
AM - Armenia 1
EG - Egitto 1
ID - Indonesia 1
IR - Iran 1
KR - Corea 1
MY - Malesia 1
SK - Slovacchia (Repubblica Slovacca) 1
Totale 14.445
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Città #
Woodbridge 1.635
Ann Arbor 1.374
Fairfield 1.056
Houston 1.038
Chandler 714
Ashburn 504
Seattle 414
Milan 378
Jacksonville 368
Cambridge 358
Sofia 342
Wilmington 341
Ottawa 235
Beijing 227
New York 212
Serra 194
Princeton 143
Boardman 137
Lawrence 132
Medford 123
Bern 118
Nanjing 118
Izmir 117
Des Moines 98
Dearborn 72
Jüchen 71
San Diego 70
Singapore 64
Dong Ket 50
Nanchang 49
Boulder 34
Hong Kong 34
Kunming 29
Marseille 29
Brussels 24
Shenyang 24
Chicago 22
Dakar 22
Changsha 21
Indiana 21
Falls Church 20
London 20
Rome 19
Hebei 16
Tianjin 16
Hefei 14
Jiaxing 14
Norwalk 14
Ogden 14
Redwood City 14
Santa Clara 14
Los Angeles 13
Orange 13
Verona 13
Florence 10
Abidjan 9
Auburn Hills 9
Frankfurt am Main 9
Hangzhou 9
Washington 9
Bremen 8
Council Bluffs 8
Phoenix 8
Livorno 7
Madrid 7
Pune 7
Shenzhen 7
Guangzhou 6
Lanzhou 6
Changchun 5
Fuzhou 5
Renton 5
Edinburgh 4
Helsinki 4
Paris 4
Shanghai 4
Tappahannock 4
Acton 3
Chiswick 3
Jinan 3
Johannesburg 3
Kaohsiung 3
Stezzano 3
Stockholm 3
Vienna 3
Walnut 3
Agira 2
Auckland 2
Boston 2
Brno 2
Canberra 2
Chengdu 2
Copenhagen 2
Dallas 2
Dublin 2
Ferrara 2
Grafing 2
Incisa 2
Islamabad 2
Islington 2
Totale 11.435
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Nome #
H2S photoabsorption and photoionization cross sections by Stieltjes imaging 167
Transition probability and photoionization cross section calculations for CH4 and HF by one-center expansion and Stieltjes technique 163
Photoionization and photoabsorption cross section calculations in molecules : CH4, NH3, H2O and HF 160
Molecular photoionization cross section and asymmetry parameters by L2 basis function calculations: H2O 156
Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control 156
Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: setup and validation 153
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations 151
Differential photoionization cross section calculations for HI using the random-phase approximation with L(2) basis functions 149
Theoretical Study of Photochemical Isomerization of Colchicine 148
Independent Electron Models: Hartree-Fock for Many-Electron Atoms 147
GAUSSIAN-TYPE ORBITALS BASIS-SETS FOR THE CALCULATION OF CONTINUUM PROPERTIES IN MOLECULES - THE DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION OF LI-2 AND LIH 147
On the calculation of two-photon ionization cross section 146
Sensors for DNA Detection: Theoretical Investigation of the Conformational Properties of Immobilized Single-Strand DNA 145
Continuum by L2 methods : molecular photoionization cross section 143
BALOO: A fast and versatile code for accurate multireference variational/perturbative calculations 143
Two photon bound bound electronic transition calculations in molecules: results for NH3 and HF 142
Photoionization cross section calculations of HCl by the Stieltjes technique. Effect of the channel coupling 142
Theoretical study of the dissociation of the HF+ and DF+ ions in the B 2Sigma+ state by classical trajectories 142
Solvent effect on the optical properties of [(NH3)(5)Ru-pyrazine](+m) (m=2,3) complexes by ab initio calculations 141
Electronic properties by Green's Function calculations. Renormalized optical potential results: Ne, Ar, HF, H2O, NH3 140
Two-photon ionization cross section calculation for H2O 139
Modified virtual orbitals for CI calculations of energy splitting in organic diradicals 139
MOLECULAR DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION CALCULATIONS WITH L2 BASIS FUNCTIONS IN THE RANDOM-PHASE APPROXIMATION - RESULTS FOR H2O 138
Angular distribution of photoelectrons from two-photon ionization in molecules : H2O 136
Two-photon transition probability calculations: electronic transitions in methane 136
O 1s -> sigma* resonance in O-2: Inadequacy of only two exchange-split components 136
Banana-shaped molecules peculiarly oriented in a magnetic field: 2H NMR spectroscopy and Quantum Mechanical calculations 134
Analysis of Electron Transfer in Substituted Biphenylmethane 133
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations 133
Calculation of the photoabsorption of HF in the Vacuum UV 132
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) 132
Two-photon ionization calculations. Results for H2O 130
Photoionization cross section calculations for H2O and NH3 by one center expansion and Stieltjes technique 129
Calculation of the differential photoionization cross section of HF 128
Gaussian Type Orbitals basis sets for the calculation of continuum properties in molecules: the differential photoionization cross section of acetylene 128
Magnetic interactions in phenyl-bridged nitroxide diradicals: conformational effects by multireference and broken symmetry DFT approaches 127
Calculation of the differential photoionization cross section of formaldehyde 126
Computer Simulation of Solid and Liquid Benzene with an Atomistic Interaction Potential Derived from ab Initio Calculations 126
Parameterization and validation of intramolecular force fields derived from DFT calculations 125
Photoionization cross section calculations using Dyson amplitudes: results for Ne 124
BASIS SET AND GAUGE DEPENDENCE OF ABINITIO RADIATIVE LIFETIMES FOR THE A 2-SIGMA+ STATE OF THE HF+ MOLECULE 124
Performance of polynomial Gaussian functions in describing the molecular electronic continuum 124
An automated approach for the parameterization of accurate intermolecular force-fields. Pyridine as a case study 124
Absorption and electroabsorption spectra of [(NH3)5Ru-(4,4'-bipyridine)-Ru(NH3)5]4+ in water by ab initio calculations 124
Modeling benzene with single-site potentials from ab initio calculations: a step toward hybrid models of complex molecules 123
GAUSSIAN-TYPE ORBITAL BASIS-SETS FOR THE CALCULATION OF CONTINUUM PROPERTIES IN MOLECULES - THE PHOTOIONIZATION CROSS-SECTION OF H-2 122
Solvent effect on the optical properties of (NH3)5RU-pyrazine+M (M=2,3) complexes by ab initio calculations. 122
Accuracy of quantum mechanically derived force-fields parameterized from dispersion-corrected DFT data: the benzene dimer as a prototype for aromatic interactions 122
Outer shell ionization potentials for Ethane by a many body Green's Function method 122
Why Thiocolchicine does not undergo Photochemical Isomerization: a Theoretical Study 121
Parameterization and validation of an accurate force-field for the simulation of alkylamine functionalized Silicon (111) surfaces 120
DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION CALCULATIONS FOR H2S USING THE RANDOM-PHASE-APPROXIMATION WITH L(2) BASIS FUNCTIONS 119
Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach 119
Ab initio calculations of the Franck-Condon factors for ionization of HF and DF in the X 2Pi and A 2Sigma+ states 119
I/V characteristics of a molecular switch 118
THE CALCULATION OF PHOTOIONIZATION CROSS-SECTIONS OF SIMPLE POLYATOMIC-MOLECULES BY L2 METHODS 117
Line shape study of three-photon ionization through intermediate states of Rb atoms. 117
Modeling benzene with single-site potentials from ab initio calculations: A step toward hybrid models of complex molecules 117
Stability of the nematic phase of 4-n-pentyl-4 '-cyanobiphenyl studied by computer simulation using a hybrid model 117
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 117
An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets 116
Structure-properties relationships in triplet ground state organic diradicals. A computational study 116
Intermolecular Force-Fields of large molecules by the Fragmentation Reconstruction Method (FRM): application to a nematic liquid crystal 115
Geometry optimization of large and flexible van der Waals dimers: a Fragmentation-Reconstruction Approach 113
Computer simulation of p-phenyls with interaction potentials from ab-initio calculations 113
DNA hybridization mechanism on silicon nanowires: a molecular dynamics approach 112
Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance 111
Theoretical prediction of the Abraham hydrogen bond acidity and basicity factors from a Reaction Field method 110
Line shape study of two-color three-photon ionization of Rb atoms 109
Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons 109
Electron pairing as a stabilizing factor in open-shell organometallics. The case of 15-electron CpMCl(2)(PH3) (M=Cr and Mo) 106
Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations 106
Gaussian-type-orbital basis sets for the calculation of continuum properties in molecules: The differential photoionization cross section of molecular nitrogen 106
Calculation of the differential photoionization cross-section of PH3 105
[(NH3)5Ru(1,2,4,5-tetrazine)]2+: Synthesis and Experimental and Theoretical Study of its Solvatochromism in the Visible Spectral Region 105
How the odd-even effects on the inter-molecular potentials propagate to the order parameter in the 4-cyano-4 ' n-alkylbiphenyl series 105
Theoretical study of building blocks for molecular switches based on electrically induced conformational changes 105
Intermolecular interactions in eumelanins: A computational bottom-up approach. I. small building blocks 105
Organic Functionalization and Optimal Coverage of a Silicon (111) Surface in Solvent: a Computational Study 104
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 104
Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with Ab initio derived force fields 104
An improved optical potential for many body Green's Function calculations : LiH and H2O 104
Complementary and Partially Complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing 102
Numerical investigation of a Molecular Switch based on conformational change, with the inclusion of contacts 102
Computational Screening of Weak Hydrogen Bond Networks: Predicting Stable Structures for Difluoromethane Oligomers 102
Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study 101
CALCULATION OF THE DIFFERENTIAL 2-PHOTON IONIZATION CROSS-SECTION OF H2S 100
Theoretical study of the absorption spectrum of [(NH3)(5)Ru-(4,4 '-bipyridine)](2+) in solution 100
The Hartree-Fock Method 100
STRUCTURE AND PROPERTIES OF FRACTIONAL CHARGE MOLECULAR-SYSTEMS - QUARK MOLECULAR-HYDROGEN IONS 100
Theoretical study of the dissociation of HF+ in the B 2Sigma+ state by quantum mechanical methods 99
Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach 98
Theoretical study of a molecular junction with asymmetric current/voltage characteristics 97
Response Function study of CO photoionization: Ab-Initio SCF and Density Functional results 97
Conductance modulation in molecular devices via field-induced conformational change 97
Proton and Electron Transfer Mechanisms in the Formation of Neutral and Charged Quinhydrone-like Complexes: a Multi-layered Computational Study 96
Perturbative multireference configuration interaction (CI-MRPT2) calculations in a focused dynamical approach: A computational study of solvatochromism in pyrimidine 96
Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates 96
Theoretical study of the 15- and 17-electron structures of Cyclopentadienyl-Cromium(III) and of Cyclopentadienyl-Molybdenum(III) complexes. Dicloride and dimethyl compounds 95
Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach 95
Totale 12.176
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Categoria #
all - tutte 37.258
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 37.258
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/20202.153 0 0 216 185 285 293 305 208 283 132 206 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
2024/2025179 10 169 0 0 0 0 0 0 0 0 0 0
Totale 14.579