CINECA IRIS Institutional Research Information System

CACELLI, IVO
 Distribuzione geografica
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Continente #
NA - Nord America 12.566
AS - Asia 5.120
EU - Europa 4.008
SA - Sud America 724
AF - Africa 135
OC - Oceania 13
Continente sconosciuto - Info sul continente non disponibili 7
Totale 22.573
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Nazione #
US - Stati Uniti d'America 12.223
CN - Cina 1.560
SG - Singapore 1.499
SE - Svezia 1.082
IT - Italia 1.021
HK - Hong Kong 828
BR - Brasile 602
BG - Bulgaria 344
VN - Vietnam 312
GB - Regno Unito 304
CA - Canada 270
UA - Ucraina 266
KR - Corea 262
DE - Germania 230
TR - Turchia 198
FR - Francia 184
FI - Finlandia 163
RU - Federazione Russa 148
CH - Svizzera 126
IN - India 103
JP - Giappone 71
BD - Bangladesh 54
AR - Argentina 40
IQ - Iraq 33
ZA - Sudafrica 32
MX - Messico 29
ES - Italia 27
BE - Belgio 26
SN - Senegal 26
UZ - Uzbekistan 25
SA - Arabia Saudita 24
ID - Indonesia 23
VE - Venezuela 23
PK - Pakistan 22
CO - Colombia 18
MA - Marocco 18
EC - Ecuador 17
NL - Olanda 15
PL - Polonia 15
JO - Giordania 12
PH - Filippine 11
KE - Kenya 10
CI - Costa d'Avorio 9
DZ - Algeria 9
OM - Oman 9
AU - Australia 8
IE - Irlanda 8
EG - Egitto 7
JM - Giamaica 7
MY - Malesia 7
RO - Romania 7
AE - Emirati Arabi Uniti 6
AT - Austria 6
CL - Cile 6
EU - Europa 6
IL - Israele 6
KZ - Kazakistan 6
UY - Uruguay 6
BB - Barbados 5
CZ - Repubblica Ceca 5
DO - Repubblica Dominicana 5
NP - Nepal 5
PE - Perù 5
PS - Palestinian Territory 5
TN - Tunisia 5
TT - Trinidad e Tobago 5
TW - Taiwan 5
BH - Bahrain 4
BS - Bahamas 4
CR - Costa Rica 4
GR - Grecia 4
GT - Guatemala 4
LB - Libano 4
LT - Lituania 4
NI - Nicaragua 4
NO - Norvegia 4
NZ - Nuova Zelanda 4
TH - Thailandia 4
AL - Albania 3
AM - Armenia 3
AO - Angola 3
AZ - Azerbaigian 3
BJ - Benin 3
DK - Danimarca 3
ET - Etiopia 3
KW - Kuwait 3
LY - Libia 3
BY - Bielorussia 2
CY - Cipro 2
HN - Honduras 2
HR - Croazia 2
HU - Ungheria 2
KG - Kirghizistan 2
KH - Cambogia 2
NG - Nigeria 2
PR - Porto Rico 2
PT - Portogallo 2
PY - Paraguay 2
RS - Serbia 2
SR - Suriname 2
Totale 22.551
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Città #
Woodbridge 1.636
Ann Arbor 1.374
Fairfield 1.056
Houston 1.039
Ashburn 998
Singapore 869
Hong Kong 820
Chandler 714
Santa Clara 537
San Jose 453
Seattle 415
Milan 380
Jacksonville 368
Dallas 366
Cambridge 358
Sofia 344
Wilmington 343
Hefei 334
Beijing 311
Shanghai 269
Seoul 260
Ottawa 236
New York 232
Serra 196
Princeton 143
Boardman 137
Los Angeles 135
Lawrence 132
Medford 123
Bern 118
Izmir 118
Lauterbourg 118
Nanjing 118
London 104
Des Moines 98
Council Bluffs 83
Dearborn 72
Jüchen 71
San Diego 71
Columbus 69
Ho Chi Minh City 64
The Dalles 59
Tokyo 58
Istanbul 56
Hanoi 53
Buffalo 52
Dong Ket 50
Nanchang 49
Redondo Beach 44
São Paulo 43
Chicago 40
Boulder 34
Kunming 30
Marseille 29
Dakar 26
Shenyang 26
Brussels 25
Munich 24
Changsha 23
Tashkent 23
Indiana 21
Johannesburg 21
Falls Church 20
Rome 20
Belo Horizonte 18
Rio de Janeiro 18
Tianjin 18
Frankfurt am Main 17
Hebei 16
Da Nang 15
Fuzhou 15
Jakarta 15
Brooklyn 14
Dhaka 14
Jiaxing 14
Norwalk 14
Ogden 14
Quanzhou 14
Redwood City 14
Orange 13
Verona 13
Amman 12
Brasília 12
Phoenix 12
Curitiba 11
Porto Alegre 11
Warsaw 11
Florence 10
Hangzhou 10
Helsinki 10
Paris 10
Washington 10
Abidjan 9
Auburn Hills 9
Baghdad 9
Caracas 9
Guangzhou 9
Montreal 9
Nuremberg 9
Orem 9
Totale 16.955
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Nome #
Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control 253
Transition probability and photoionization cross section calculations for CH4 and HF by one-center expansion and Stieltjes technique 239
Photoionization and photoabsorption cross section calculations in molecules : CH4, NH3, H2O and HF 231
Molecular photoionization cross section and asymmetry parameters by L2 basis function calculations: H2O 231
H2S photoabsorption and photoionization cross sections by Stieltjes imaging 229
On the calculation of two-photon ionization cross section 223
Solvent effect on the optical properties of [(NH3)(5)Ru-pyrazine](+m) (m=2,3) complexes by ab initio calculations 221
Accuracy of quantum mechanically derived force-fields parameterized from dispersion-corrected DFT data: the benzene dimer as a prototype for aromatic interactions 221
Continuum by L2 methods : molecular photoionization cross section 216
O 1s -> sigma* resonance in O-2: Inadequacy of only two exchange-split components 216
Independent Electron Models: Hartree-Fock for Many-Electron Atoms 215
Two photon bound bound electronic transition calculations in molecules: results for NH3 and HF 214
Theoretical Study of Photochemical Isomerization of Colchicine 214
Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: setup and validation 213
BALOO: A fast and versatile code for accurate multireference variational/perturbative calculations 211
Electronic properties by Green's Function calculations. Renormalized optical potential results: Ne, Ar, HF, H2O, NH3 210
Modified virtual orbitals for CI calculations of energy splitting in organic diradicals 210
Sensors for DNA Detection: Theoretical Investigation of the Conformational Properties of Immobilized Single-Strand DNA 209
Differential photoionization cross section calculations for HI using the random-phase approximation with L(2) basis functions 208
Angular distribution of photoelectrons from two-photon ionization in molecules : H2O 207
Two-photon transition probability calculations: electronic transitions in methane 206
Analysis of Electron Transfer in Substituted Biphenylmethane 206
Theoretical study of the dissociation of the HF+ and DF+ ions in the B 2Sigma+ state by classical trajectories 204
Photoionization cross section calculations for H2O and NH3 by one center expansion and Stieltjes technique 203
Photoionization cross section calculations of HCl by the Stieltjes technique. Effect of the channel coupling 203
Two-photon ionization cross section calculation for H2O 200
Calculation of the differential photoionization cross section of HF 199
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations 198
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 198
Calculation of the photoabsorption of HF in the Vacuum UV 197
Photoionization cross section calculations using Dyson amplitudes: results for Ne 196
Theoretical study of the dissociation of HF+ in the B 2Sigma+ state by quantum mechanical methods 196
Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons 194
Two-photon ionization calculations. Results for H2O 193
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations 192
Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance 191
THE CALCULATION OF PHOTOIONIZATION CROSS-SECTIONS OF SIMPLE POLYATOMIC-MOLECULES BY L2 METHODS 190
Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach 190
MOLECULAR DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION CALCULATIONS WITH L2 BASIS FUNCTIONS IN THE RANDOM-PHASE APPROXIMATION - RESULTS FOR H2O 188
The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals 188
GAUSSIAN-TYPE ORBITALS BASIS-SETS FOR THE CALCULATION OF CONTINUUM PROPERTIES IN MOLECULES - THE DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION OF LI-2 AND LIH 186
GAUSSIAN-TYPE ORBITAL BASIS-SETS FOR THE CALCULATION OF CONTINUUM PROPERTIES IN MOLECULES - THE PHOTOIONIZATION CROSS-SECTION OF H-2 185
Solvent effect on the optical properties of (NH3)5RU-pyrazine+M (M=2,3) complexes by ab initio calculations. 185
Performance of polynomial Gaussian functions in describing the molecular electronic continuum 184
Theoretical prediction of the Abraham hydrogen bond acidity and basicity factors from a Reaction Field method 184
Complementary and Partially Complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing 184
An automated approach for the parameterization of accurate intermolecular force-fields. Pyridine as a case study 184
BASIS SET AND GAUGE DEPENDENCE OF ABINITIO RADIATIVE LIFETIMES FOR THE A 2-SIGMA+ STATE OF THE HF+ MOLECULE 183
Calculation of the differential photoionization cross section of formaldehyde 183
An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets 183
Banana-shaped molecules peculiarly oriented in a magnetic field: 2H NMR spectroscopy and Quantum Mechanical calculations 183
The Hartree-Fock Method 183
Magnetic coupling in bis-nitronylnitroxide radicals: the role of aromatic bridges 183
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) 182
Computer Simulation of Solid and Liquid Benzene with an Atomistic Interaction Potential Derived from ab Initio Calculations 181
Theoretical study of the absorption spectrum of [(NH3)(5)Ru-(4,4 '-bipyridine)](2+) in solution 181
Intermolecular interactions in eumelanins: A computational bottom-up approach. I. small building blocks 180
Parameterization and validation of intramolecular force fields derived from DFT calculations 179
Electron pairing as a stabilizing factor in open-shell organometallics. The case of 15-electron CpMCl(2)(PH3) (M=Cr and Mo) 178
Why Thiocolchicine does not undergo Photochemical Isomerization: a Theoretical Study 178
Parameterization and validation of an accurate force-field for the simulation of alkylamine functionalized Silicon (111) surfaces 177
Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates 175
Modeling benzene with single-site potentials from ab initio calculations: a step toward hybrid models of complex molecules 173
Modeling benzene with single-site potentials from ab initio calculations: A step toward hybrid models of complex molecules 173
Gaussian Type Orbitals basis sets for the calculation of continuum properties in molecules: the differential photoionization cross section of acetylene 172
Geometry optimization of large and flexible van der Waals dimers: a Fragmentation-Reconstruction Approach 171
Perturbative multireference configuration interaction (CI-MRPT2) calculations in a focused dynamical approach: A computational study of solvatochromism in pyrimidine 171
Intermolecular Force-Fields of large molecules by the Fragmentation Reconstruction Method (FRM): application to a nematic liquid crystal 170
Theoretical study of the 15- and 17-electron structures of Cyclopentadienyl-Cromium(III) and of Cyclopentadienyl-Molybdenum(III) complexes. Dicloride and dimethyl compounds 169
Magnetic interactions in phenyl-bridged nitroxide diradicals: conformational effects by multireference and broken symmetry DFT approaches 169
Absorption and electroabsorption spectra of [(NH3)5Ru-(4,4'-bipyridine)-Ru(NH3)5]4+ in water by ab initio calculations 169
Noncovalent Interactions in the Catechol Dimer 169
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 168
How the odd-even effects on the inter-molecular potentials propagate to the order parameter in the 4-cyano-4 ' n-alkylbiphenyl series 168
Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with Ab initio derived force fields 168
DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION CALCULATIONS FOR H2S USING THE RANDOM-PHASE-APPROXIMATION WITH L(2) BASIS FUNCTIONS 167
Line shape study of three-photon ionization through intermediate states of Rb atoms. 167
I/V characteristics of a molecular switch 167
Outer shell ionization potentials for Ethane by a many body Green's Function method 167
Computational Screening of Weak Hydrogen Bond Networks: Predicting Stable Structures for Difluoromethane Oligomers 166
Stability of the nematic phase of 4-n-pentyl-4 '-cyanobiphenyl studied by computer simulation using a hybrid model 165
Organic Functionalization and Optimal Coverage of a Silicon (111) Surface in Solvent: a Computational Study 164
Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study 164
Structure-properties relationships in triplet ground state organic diradicals. A computational study 163
Gaussian-type-orbital basis sets for the calculation of continuum properties in molecules: The differential photoionization cross section of molecular nitrogen 163
Ab initio calculations of the Franck-Condon factors for ionization of HF and DF in the X 2Pi and A 2Sigma+ states 162
Computer simulation of p-phenyls with interaction potentials from ab-initio calculations 161
Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles 160
DNA hybridization mechanism on silicon nanowires: a molecular dynamics approach 159
[(NH3)5Ru(1,2,4,5-tetrazine)]2+: Synthesis and Experimental and Theoretical Study of its Solvatochromism in the Visible Spectral Region 159
Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations 156
A General Treatment to Study Molecular Complexes Stabilized by Hydrogen-, Halogen-, and Carbon-Bond Networks: Experiment and Theory of (CH2F2)n⋅⋅⋅(H2O)m 156
Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach 155
Oilgomers based on weak hydrogen bond networks: a rotational study of the tetramer of difluoemethane 155
STRUCTURE AND PROPERTIES OF FRACTIONAL CHARGE MOLECULAR-SYSTEMS - QUARK MOLECULAR-HYDROGEN IONS 155
CALCULATION OF THE DIFFERENTIAL 2-PHOTON IONIZATION CROSS-SECTION OF H2S 154
Computer simulation of mesogens with ab initio interaction potentials - An Application to oligophenyls 154
Theoretical study of building blocks for molecular switches based on electrically induced conformational changes 154
Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms 153
Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach 153
Totale 18.533
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Categoria #
all - tutte 58.740
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 58.740
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2020/2021367 0 0 0 0 0 0 0 0 0 100 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
2024/20254.352 10 169 19 222 399 313 326 277 387 494 554 1.182
2025/20263.955 251 712 477 436 379 422 583 192 125 378 0 0
Totale 22.707