CINECA IRIS Institutional Research Information System

CACELLI, IVO
 Distribuzione geografica
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Continente #
NA - Nord America 13.681
AS - Asia 5.146
EU - Europa 4.043
SA - Sud America 744
Continente sconosciuto - Info sul continente non disponibili 142
AF - Africa 135
OC - Oceania 13
Totale 23.904
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Nazione #
US - Stati Uniti d'America 13.290
CN - Cina 1.565
SG - Singapore 1.510
SE - Svezia 1.085
IT - Italia 1.040
HK - Hong Kong 832
BR - Brasile 614
BG - Bulgaria 344
VN - Vietnam 312
GB - Regno Unito 310
CA - Canada 284
UA - Ucraina 266
KR - Corea 262
DE - Germania 230
TR - Turchia 198
FR - Francia 185
FI - Finlandia 163
RU - Federazione Russa 148
CH - Svizzera 126
IN - India 105
JP - Giappone 71
BD - Bangladesh 54
AR - Argentina 41
IQ - Iraq 33
ZA - Sudafrica 32
MX - Messico 30
ES - Italia 29
BE - Belgio 26
SN - Senegal 26
ID - Indonesia 25
UZ - Uzbekistan 25
SA - Arabia Saudita 24
VE - Venezuela 24
CO - Colombia 23
PK - Pakistan 22
EC - Ecuador 18
MA - Marocco 18
JM - Giamaica 16
NL - Olanda 15
PL - Polonia 15
JO - Giordania 12
PH - Filippine 12
CR - Costa Rica 11
KE - Kenya 10
CI - Costa d'Avorio 9
DZ - Algeria 9
OM - Oman 9
AU - Australia 8
IE - Irlanda 8
BB - Barbados 7
EG - Egitto 7
MY - Malesia 7
RO - Romania 7
TT - Trinidad e Tobago 7
AE - Emirati Arabi Uniti 6
AT - Austria 6
CL - Cile 6
EU - Europa 6
GT - Guatemala 6
IL - Israele 6
KZ - Kazakistan 6
NI - Nicaragua 6
NP - Nepal 6
UY - Uruguay 6
AL - Albania 5
CZ - Repubblica Ceca 5
DO - Repubblica Dominicana 5
HN - Honduras 5
PE - Perù 5
PS - Palestinian Territory 5
TN - Tunisia 5
TW - Taiwan 5
BH - Bahrain 4
BS - Bahamas 4
GR - Grecia 4
LB - Libano 4
LT - Lituania 4
NO - Norvegia 4
NZ - Nuova Zelanda 4
SV - El Salvador 4
TH - Thailandia 4
AM - Armenia 3
AO - Angola 3
AZ - Azerbaigian 3
BJ - Benin 3
DK - Danimarca 3
ET - Etiopia 3
HR - Croazia 3
KW - Kuwait 3
LY - Libia 3
PR - Porto Rico 3
BY - Bielorussia 2
CY - Cipro 2
HU - Ungheria 2
KG - Kirghizistan 2
KH - Cambogia 2
NG - Nigeria 2
PT - Portogallo 2
PY - Paraguay 2
RS - Serbia 2
Totale 23.743
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Città #
Woodbridge 1.636
Ann Arbor 1.374
Ashburn 1.111
Fairfield 1.056
Houston 1.045
Singapore 871
Hong Kong 821
Chandler 714
San Jose 616
Santa Clara 555
Seattle 415
Milan 381
Dallas 376
Jacksonville 369
Cambridge 360
Wilmington 345
Sofia 344
Hefei 334
Beijing 312
Council Bluffs 273
Shanghai 270
Seoul 260
New York 239
Ottawa 237
Serra 196
Los Angeles 149
Princeton 143
Boardman 137
Lawrence 132
Medford 124
Bern 118
Izmir 118
Lauterbourg 118
Nanjing 118
London 104
Des Moines 98
San Diego 75
Dearborn 73
Jüchen 71
Columbus 69
Ho Chi Minh City 64
The Dalles 59
Tokyo 58
Istanbul 56
Buffalo 54
Hanoi 53
Dong Ket 50
Nanchang 49
Chicago 48
São Paulo 45
Redondo Beach 44
Boulder 34
Kunming 30
Marseille 29
Dakar 26
Shenyang 26
Brussels 25
Munich 24
Changsha 23
Rome 23
Tashkent 23
Indiana 21
Johannesburg 21
Falls Church 20
Belo Horizonte 18
Rio de Janeiro 18
Tianjin 18
Brooklyn 17
Frankfurt am Main 17
Hebei 16
Phoenix 16
Brasília 15
Da Nang 15
Fuzhou 15
Jakarta 15
Dhaka 14
Jiaxing 14
Montreal 14
Norwalk 14
Ogden 14
Quanzhou 14
Redwood City 14
Orange 13
Verona 13
Washington 13
Amman 12
Curitiba 11
Florence 11
Porto Alegre 11
Warsaw 11
Hangzhou 10
Helsinki 10
Orem 10
Paris 10
Abidjan 9
Auburn Hills 9
Baghdad 9
Boston 9
Caracas 9
Guangzhou 9
Totale 17.529
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Nome #
Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control 261
Transition probability and photoionization cross section calculations for CH4 and HF by one-center expansion and Stieltjes technique 247
Molecular photoionization cross section and asymmetry parameters by L2 basis function calculations: H2O 240
Photoionization and photoabsorption cross section calculations in molecules : CH4, NH3, H2O and HF 237
H2S photoabsorption and photoionization cross sections by Stieltjes imaging 236
Solvent effect on the optical properties of [(NH3)(5)Ru-pyrazine](+m) (m=2,3) complexes by ab initio calculations 235
On the calculation of two-photon ionization cross section 233
Accuracy of quantum mechanically derived force-fields parameterized from dispersion-corrected DFT data: the benzene dimer as a prototype for aromatic interactions 231
O 1s -> sigma* resonance in O-2: Inadequacy of only two exchange-split components 227
Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: setup and validation 225
Continuum by L2 methods : molecular photoionization cross section 223
BALOO: A fast and versatile code for accurate multireference variational/perturbative calculations 223
Independent Electron Models: Hartree-Fock for Many-Electron Atoms 222
Electronic properties by Green's Function calculations. Renormalized optical potential results: Ne, Ar, HF, H2O, NH3 220
Theoretical Study of Photochemical Isomerization of Colchicine 219
Two photon bound bound electronic transition calculations in molecules: results for NH3 and HF 218
Sensors for DNA Detection: Theoretical Investigation of the Conformational Properties of Immobilized Single-Strand DNA 218
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 217
Angular distribution of photoelectrons from two-photon ionization in molecules : H2O 216
Modified virtual orbitals for CI calculations of energy splitting in organic diradicals 216
Differential photoionization cross section calculations for HI using the random-phase approximation with L(2) basis functions 215
Photoionization cross section calculations for H2O and NH3 by one center expansion and Stieltjes technique 214
Analysis of Electron Transfer in Substituted Biphenylmethane 213
Calculation of the photoabsorption of HF in the Vacuum UV 212
Theoretical study of the dissociation of the HF+ and DF+ ions in the B 2Sigma+ state by classical trajectories 211
Two-photon transition probability calculations: electronic transitions in methane 211
Photoionization cross section calculations of HCl by the Stieltjes technique. Effect of the channel coupling 209
The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals 209
Two-photon ionization cross section calculation for H2O 207
Calculation of the differential photoionization cross section of HF 205
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations 205
Photoionization cross section calculations using Dyson amplitudes: results for Ne 204
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations 204
Two-photon ionization calculations. Results for H2O 203
Theoretical study of the dissociation of HF+ in the B 2Sigma+ state by quantum mechanical methods 203
THE CALCULATION OF PHOTOIONIZATION CROSS-SECTIONS OF SIMPLE POLYATOMIC-MOLECULES BY L2 METHODS 201
Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons 201
An automated approach for the parameterization of accurate intermolecular force-fields. Pyridine as a case study 200
Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach 199
Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance 199
BASIS SET AND GAUGE DEPENDENCE OF ABINITIO RADIATIVE LIFETIMES FOR THE A 2-SIGMA+ STATE OF THE HF+ MOLECULE 198
Electron pairing as a stabilizing factor in open-shell organometallics. The case of 15-electron CpMCl(2)(PH3) (M=Cr and Mo) 197
MOLECULAR DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION CALCULATIONS WITH L2 BASIS FUNCTIONS IN THE RANDOM-PHASE APPROXIMATION - RESULTS FOR H2O 196
Banana-shaped molecules peculiarly oriented in a magnetic field: 2H NMR spectroscopy and Quantum Mechanical calculations 194
The Hartree-Fock Method 194
GAUSSIAN-TYPE ORBITALS BASIS-SETS FOR THE CALCULATION OF CONTINUUM PROPERTIES IN MOLECULES - THE DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION OF LI-2 AND LIH 194
Solvent effect on the optical properties of (NH3)5RU-pyrazine+M (M=2,3) complexes by ab initio calculations. 193
Performance of polynomial Gaussian functions in describing the molecular electronic continuum 193
Computer Simulation of Solid and Liquid Benzene with an Atomistic Interaction Potential Derived from ab Initio Calculations 193
Magnetic coupling in bis-nitronylnitroxide radicals: the role of aromatic bridges 193
Theoretical prediction of the Abraham hydrogen bond acidity and basicity factors from a Reaction Field method 192
An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets 192
GAUSSIAN-TYPE ORBITAL BASIS-SETS FOR THE CALCULATION OF CONTINUUM PROPERTIES IN MOLECULES - THE PHOTOIONIZATION CROSS-SECTION OF H-2 191
Calculation of the differential photoionization cross section of formaldehyde 191
Complementary and Partially Complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing 191
Theoretical study of the absorption spectrum of [(NH3)(5)Ru-(4,4 '-bipyridine)](2+) in solution 191
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) 189
Parameterization and validation of an accurate force-field for the simulation of alkylamine functionalized Silicon (111) surfaces 187
Why Thiocolchicine does not undergo Photochemical Isomerization: a Theoretical Study 186
Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with Ab initio derived force fields 186
Parameterization and validation of intramolecular force fields derived from DFT calculations 185
Geometry optimization of large and flexible van der Waals dimers: a Fragmentation-Reconstruction Approach 185
Intermolecular interactions in eumelanins: A computational bottom-up approach. I. small building blocks 185
Gaussian Type Orbitals basis sets for the calculation of continuum properties in molecules: the differential photoionization cross section of acetylene 182
Modeling benzene with single-site potentials from ab initio calculations: a step toward hybrid models of complex molecules 181
Modeling benzene with single-site potentials from ab initio calculations: A step toward hybrid models of complex molecules 181
Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates 181
Absorption and electroabsorption spectra of [(NH3)5Ru-(4,4'-bipyridine)-Ru(NH3)5]4+ in water by ab initio calculations 180
Computational Screening of Weak Hydrogen Bond Networks: Predicting Stable Structures for Difluoromethane Oligomers 180
DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION CALCULATIONS FOR H2S USING THE RANDOM-PHASE-APPROXIMATION WITH L(2) BASIS FUNCTIONS 177
Intermolecular Force-Fields of large molecules by the Fragmentation Reconstruction Method (FRM): application to a nematic liquid crystal 177
I/V characteristics of a molecular switch 177
Noncovalent Interactions in the Catechol Dimer 177
Stability of the nematic phase of 4-n-pentyl-4 '-cyanobiphenyl studied by computer simulation using a hybrid model 176
Perturbative multireference configuration interaction (CI-MRPT2) calculations in a focused dynamical approach: A computational study of solvatochromism in pyrimidine 176
Outer shell ionization potentials for Ethane by a many body Green's Function method 176
Theoretical study of the 15- and 17-electron structures of Cyclopentadienyl-Cromium(III) and of Cyclopentadienyl-Molybdenum(III) complexes. Dicloride and dimethyl compounds 175
Magnetic interactions in phenyl-bridged nitroxide diradicals: conformational effects by multireference and broken symmetry DFT approaches 175
How the odd-even effects on the inter-molecular potentials propagate to the order parameter in the 4-cyano-4 ' n-alkylbiphenyl series 174
Gaussian-type-orbital basis sets for the calculation of continuum properties in molecules: The differential photoionization cross section of molecular nitrogen 174
Line shape study of three-photon ionization through intermediate states of Rb atoms. 173
Computer simulation of p-phenyls with interaction potentials from ab-initio calculations 173
Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study 172
Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles 172
DNA hybridization mechanism on silicon nanowires: a molecular dynamics approach 171
Organic Functionalization and Optimal Coverage of a Silicon (111) Surface in Solvent: a Computational Study 171
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 171
Ab initio calculations of the Franck-Condon factors for ionization of HF and DF in the X 2Pi and A 2Sigma+ states 170
Structure-properties relationships in triplet ground state organic diradicals. A computational study 169
STRUCTURE AND PROPERTIES OF FRACTIONAL CHARGE MOLECULAR-SYSTEMS - QUARK MOLECULAR-HYDROGEN IONS 166
Theoretical study of building blocks for molecular switches based on electrically induced conformational changes 165
Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms 165
[(NH3)5Ru(1,2,4,5-tetrazine)]2+: Synthesis and Experimental and Theoretical Study of its Solvatochromism in the Visible Spectral Region 164
CALCULATION OF THE DIFFERENTIAL 2-PHOTON IONIZATION CROSS-SECTION OF H2S 163
Computer simulation of solid and liquid benzene with an atomistic interaction potential obtained from ab-initio calculations 163
Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations 163
Oilgomers based on weak hydrogen bond networks: a rotational study of the tetramer of difluoemethane 162
A General Treatment to Study Molecular Complexes Stabilized by Hydrogen-, Halogen-, and Carbon-Bond Networks: Experiment and Theory of (CH2F2)n⋅⋅⋅(H2O)m 162
Computer simulation of mesogens with ab initio interaction potentials - An Application to oligophenyls 161
Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach 161
Totale 19.441
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Categoria #
all - tutte 64.786
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 64.786
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2021/20221.485 0 0 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
2025/20264.220 251 712 477 436 379 422 583 192 125 421 136 86
2026/2027932 80 292 560 0 0 0 0 0 0 0 0 0
Totale 23.904