ORLANDO, Roberto
 Distribuzione geografica
Continente #
NA - Nord America 8.376
EU - Europa 3.724
AS - Asia 2.032
SA - Sud America 53
AF - Africa 35
OC - Oceania 30
Continente sconosciuto - Info sul continente non disponibili 3
Totale 14.253
Nazione #
US - Stati Uniti d'America 8.282
CN - Cina 864
IT - Italia 653
IE - Irlanda 502
SG - Singapore 481
DE - Germania 453
FR - Francia 370
FI - Finlandia 347
UA - Ucraina 341
SE - Svezia 281
KR - Corea 245
PL - Polonia 186
VN - Vietnam 184
GB - Regno Unito 171
DK - Danimarca 118
AT - Austria 77
CA - Canada 73
RU - Federazione Russa 57
NL - Olanda 56
IN - India 51
ID - Indonesia 49
JP - Giappone 38
BR - Brasile 33
AU - Australia 25
HK - Hong Kong 24
MX - Messico 21
BE - Belgio 20
PT - Portogallo 20
GR - Grecia 17
PH - Filippine 17
ES - Italia 13
CL - Cile 12
TW - Taiwan 10
MY - Malesia 9
TR - Turchia 9
IR - Iran 8
KZ - Kazakistan 8
SN - Senegal 8
CH - Svizzera 7
CZ - Repubblica Ceca 6
EG - Egitto 6
NO - Norvegia 6
PK - Pakistan 6
ZA - Sudafrica 6
GH - Ghana 5
LV - Lettonia 5
NZ - Nuova Zelanda 5
BD - Bangladesh 4
RS - Serbia 4
SA - Arabia Saudita 4
TH - Thailandia 4
ET - Etiopia 3
EU - Europa 3
LT - Lituania 3
MK - Macedonia 3
NP - Nepal 3
AR - Argentina 2
BY - Bielorussia 2
CM - Camerun 2
CO - Colombia 2
DZ - Algeria 2
EC - Ecuador 2
EE - Estonia 2
HR - Croazia 2
IL - Israele 2
SD - Sudan 2
UZ - Uzbekistan 2
AE - Emirati Arabi Uniti 1
BG - Bulgaria 1
HU - Ungheria 1
IQ - Iraq 1
JO - Giordania 1
KW - Kuwait 1
LA - Repubblica Popolare Democratica del Laos 1
LK - Sri Lanka 1
MA - Marocco 1
PE - Perù 1
PS - Palestinian Territory 1
QA - Qatar 1
SY - Repubblica araba siriana 1
VE - Venezuela 1
YE - Yemen 1
Totale 14.253
Città #
Ann Arbor 1.560
Chandler 764
Beijing 660
Fairfield 520
Dublin 499
Houston 458
Santa Clara 420
Wilmington 392
Ashburn 385
Singapore 379
Woodbridge 265
Villeurbanne 259
Jacksonville 228
Princeton 211
Seattle 209
Warsaw 178
Cambridge 165
Dearborn 163
Medford 161
Pisa 154
Torino 145
Dong Ket 138
Columbus 134
Fremont 84
Frankfurt am Main 79
Boston 74
Vienna 73
Buffalo 54
Milan 54
Redwood City 52
Nyköping 50
Helsinki 47
Jakarta 47
Munich 47
Boardman 36
San Diego 36
Toronto 35
New York 31
Verona 25
Norwalk 23
Phoenix 23
Falls Church 22
Turin 22
Guangzhou 21
Nanjing 18
Des Moines 16
Seongnam 16
Hefei 15
Athens 13
Bologna 12
Brussels 12
Hong Kong 12
Kunming 11
Lachine 11
Tokyo 11
Kharkiv 10
London 10
Moscow 10
Mountain View 10
East Lansing 9
Los Angeles 9
Modena 9
Pune 9
San Mauro Torinese 9
Sydney 9
São Paulo 9
Amsterdam 8
Astana 8
Bonn 8
Montréal 8
North Bergen 8
Padova 8
Rome 8
Shanghai 8
Shenzhen 8
Genoa 7
Moncalieri 7
Paris 7
Scuola 7
Berlin 6
Hebei 6
Jinan 6
Kolkata 6
Nanchang 6
Nuremberg 6
Renton 6
Shenyang 6
Southwark 6
Barcelona 5
Boulder 5
Chicoutimi 5
Florence 5
Hangzhou 5
Ho Chi Minh City 5
Montreal 5
Novosibirsk 5
San Mateo 5
Shah Alam 5
Tianjin 5
Zhengzhou 5
Totale 9.846
Nome #
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory 362
CRYSTAL09 349
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids 346
On the Full Exploitation of Symmetry in Periodic (as well as Molecular) Self-Consistent-Field Ab initio Calculations. 304
CRYSTAL17 268
A new massively parallel version of CRYSTAL for large systems on High Performance Computing Architectures 240
CRYSTAL23 227
CRYSTAL14 216
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4. 206
The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations 205
Does Adsorption at Hydroxyapatite Surfaces Induce Peptide Folding? Insights from Large-Scale B3LYP Calculations 198
Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity 185
F center in LiF: A quantum mechanical ab initio investigation of the hyperfine interaction between the unpaired electron at the vacancy and its first seven neighbors 183
Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids 181
A quantum mechanical periodic ab initio approach to Materials Science: the CRYSTAL program 179
Elucidating the fundamental forces in protein crystal formation: The case of crambin 179
Realistic models of hydroxylated amorphous silica surfaces and MCM-41 mesoporous material simulated by large-scale periodic B3LYP calculations 178
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals 178
Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method 175
Ab initio quantum mechanical study of gamma-AlOOH boehimite: structure and vibrational spectrum 174
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments 167
Cation selectivity in alkali-exchanged chabazite: An ab initio periodic study 164
Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code 162
Quantum-mechanical condensed matter simulations with CRYSTAL 161
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon 160
Calculation of the first static hyperpolarizability tensor of 3D periodic compounds with a local basis set. A comparison of LDA, PBE, PBE0, B3LYP and HF results 159
Testing the combination of Hartree-Fock exchange and Wilson-Levy correlation for weakly bonded extended systems 156
Origins of contrasting copper coordination geometries in crystalline copper sulfate pentahydrate 156
Vibrational Spectrum of Katoite Ca3Al2[(OH)4]3: A Periodic ab Initio Study 153
Comparison between cluster and supercell approaches: the case of defects in diamond 153
Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations 144
Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases 143
Quantum mechanical calculation of the OH vibrational frequency in crystalline solids 142
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree-Fock and B3-LYP study 141
Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer 141
A solution to the observed Z = 2 preference in the crystal structures of hydrophobic amino acids. 140
Hydrogarnet defect in chabazite and sodalite zeolites: a periodic Hartree-Fock and B3-LYP 139
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study. 138
Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs 137
Comment on "Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets" 137
Treatment of the exchange interactions in Hartree-Fock LCAO calculations of periodic systems 135
Ab initio calculation of the crystalline structure and IR spectrum of polymers: Nylon 6 polymorphs 134
Electron density analysis of large (molecular and periodic) systems: A parallel implementation 133
Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method 130
Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code 130
The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree–Fock and density functional theory results obtained with the periodic coupled perturbed Hartree–Fock/Kohn–Sham scheme 129
The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities 129
Adsorption of NH3 and H2O in Acidic Chabazite. Comparison of ONIOM Approach with Periodic Calculations 124
Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: Where it is shown how finite oligomer chains tend to the infinite periodic polymer 122
Ab initio Hartree-Fock study of tetragonal and cubic phases of zirconium dioxide 122
Anomalous birefringence in andradite–grossular solid solutions: a quantum-mechanical approach 120
Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study. 120
First-principles optical response of semiconductors and oxide materials 119
Elastic properties of six silicate garnet end members from accurate ab initio simulations. 114
Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy) 114
Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds 102
First-principles study of crystalline bundles of single-walled boron nanotubes with small diameter 99
Ab initio approach to molecular crystals: a periodic Hartree-Fock study of crystalline urea 98
Calculation of the vibration frequencies of alpha-quartz: The effect of Hamiltonian and basis set 94
Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic UHF approach 93
Hybrid exchange-correlation functional for accurate prediction of the electronic anD structural properties of ferroelectric oxides. 93
Structure and stability of Mg-intercalated boron nanotubes and crystalline bundles. 91
Hartree-Fock perturbed-cluster treatment of local defects in crystals: I. The EMBED program: general features 89
Ab initio calculation of the structure factors and Compton profiles of cubic silicon carbide 87
Low-temperature phase of BaTiO3: Piezoelectric, dielectric, elastic, and photoelastic properties from ab initio simulations 87
CRYSTAL and EMBED, two computational tools for the ab-initio study of the electronic properties of crystals. 85
Coupled-Perturbed Hartree-Fock calculation of the static polarizability for periodic systems: implementation in the CRYSTAL code 84
Ab initio Hartree-Fock calculations of periodic compounds: application to semiconductors 84
The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation 83
Ab Initio Quantum Simulation in Solid State Chemistry 81
CRYSTAL and EMBED, two computational tools for the ab-initio study of electronic properties of crystal. 79
Catalytic properties of F-centres at the magnesium oxide surface: Hydrogen abstraction from methane 79
The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn-Sham scheme 79
A QUANTUM MECHANICAL INVESTIGATION OF THE ELECTRONIC AND MAGNETIC PROPERTIES OF CaMnO3 PEROVSKITE 78
Convergence properties of the supercell approach in the study of local defects in solids 77
Calculation of the dielectric constant ϵ and first nonlinear susceptibility χ(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree–Fock and coupled perturbed Kohn–Sham schemes as implemented in the CRYSTAL code 76
A periodic ab initio extended basis set study of α-Al2O3 74
A QUANTUM MECHANICAL STUDY OF THE PEROVSKITE STRUCTURE TYPE OF MgSiO3 74
AB INITIO MODELING OF TRITITANATE NANOTUBES 73
Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method 73
On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes 73
Coupled Perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds 72
CRYSTAL06 70
Ab initio Hartree-Fock perturbed-cluster treatment of local defects in crystals: application to carbon impurities in silicon 70
CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals 67
The calculation of static polarizabilities of periodic compounds. The implementation in the CRYSTAL code for 1D, 2D and 3D systems 66
A super-cell approach for the study of localized defects in solids: carbon substitution in bulk silicon 66
Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects. 65
Ab initio Embedded-Cluster Models of Local Defects in Crystals 63
The calculation of vibrational frequencies of crystalline compounds and its implementation in the crystal code 61
AB INITIO HARTREE-FOCK STUDY OF TETRAGONAL AND CUBIC PHASES OF ZIRCONIUM DIOXIDE 61
AB INITIO STUDY OF ANTIFERROMAGNETIC RUTILE-TYPE FeF2 61
Polarizability and hyperpolarizability of BN zigzag nanotubes calculated by the coupled perturbed Kohn-Sham scheme 60
The Raman spectrum of Pyrope garnet. A Quantum Mechanical Simulation of Frequencies, Intensities and Isotope Shifts 60
Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties 59
Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy. 59
EMBEDDED-CLUSTER AND SUPER-CELL TREATMENT OF CHARGED DEFECTS IN CRYSTALS 58
Vibration Frequencies of Ca3Fe2Si3O12 Andradite: An ab-initio Study with the Crystal Code 57
Calculation of the static electron second hyperpolarizability or χ(3) tensor of three dymensional periodic compounds with a local basis set 57
Trapped-hole centres containing lithium and sodium in MgO, CaO and SrO. An ab initio supercell study 56
Totale 12.774
Categoria #
all - tutte 40.673
article - articoli 0
book - libri 0
conference - conferenze 1.131
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 41.804


Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/20201.004 0 0 0 0 0 0 253 135 184 169 175 88
2020/20211.351 122 47 112 41 102 99 100 60 93 133 92 350
2021/20222.362 169 153 176 228 160 155 202 172 129 129 326 363
2022/20232.261 321 128 67 238 183 600 188 150 232 15 77 62
2023/2024996 103 146 42 34 85 122 35 63 15 104 93 154
2024/20251.413 24 228 106 264 652 126 13 0 0 0 0 0
Totale 14.688