CINECA IRIS Institutional Research Information System

DOVESI, Roberto
 Distribuzione geografica
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Continente #
NA - Nord America 12.867
EU - Europa 5.769
AS - Asia 2.932
SA - Sud America 60
AF - Africa 46
OC - Oceania 39
Continente sconosciuto - Info sul continente non disponibili 9
Totale 21.722
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Nazione #
US - Stati Uniti d'America 12.742
CN - Cina 1.359
IT - Italia 985
IE - Irlanda 810
DE - Germania 764
SG - Singapore 660
UA - Ucraina 637
FR - Francia 520
FI - Finlandia 504
SE - Svezia 455
KR - Corea 329
GB - Regno Unito 256
PL - Polonia 248
VN - Vietnam 240
DK - Danimarca 192
AT - Austria 109
CA - Canada 106
IN - India 80
ID - Indonesia 77
RU - Federazione Russa 75
NL - Olanda 73
BR - Brasile 44
JP - Giappone 42
AU - Australia 33
GR - Grecia 31
BE - Belgio 28
HK - Hong Kong 22
MX - Messico 18
PH - Filippine 18
TW - Taiwan 18
ES - Italia 17
MY - Malesia 17
TR - Turchia 15
CZ - Repubblica Ceca 12
CL - Cile 11
KZ - Kazakistan 11
EU - Europa 9
NO - Norvegia 8
SN - Senegal 8
CH - Svizzera 7
IR - Iran 7
PT - Portogallo 7
TH - Thailandia 7
DZ - Algeria 6
EG - Egitto 6
NZ - Nuova Zelanda 6
ZA - Sudafrica 6
BY - Bielorussia 5
GH - Ghana 5
LV - Lettonia 5
HR - Croazia 4
PK - Pakistan 4
RS - Serbia 4
SA - Arabia Saudita 4
UZ - Uzbekistan 4
BD - Bangladesh 3
BF - Burkina Faso 3
ET - Etiopia 3
MK - Macedonia 3
NP - Nepal 3
RO - Romania 3
AR - Argentina 2
CM - Camerun 2
EE - Estonia 2
IL - Israele 2
LT - Lituania 2
SD - Sudan 2
TN - Tunisia 2
AE - Emirati Arabi Uniti 1
BG - Bulgaria 1
CI - Costa d'Avorio 1
EC - Ecuador 1
HT - Haiti 1
IQ - Iraq 1
JO - Giordania 1
KE - Kenya 1
KW - Kuwait 1
LA - Repubblica Popolare Democratica del Laos 1
LK - Sri Lanka 1
MA - Marocco 1
MD - Moldavia 1
MN - Mongolia 1
PE - Perù 1
PS - Palestinian Territory 1
SI - Slovenia 1
SY - Repubblica araba siriana 1
VE - Venezuela 1
YE - Yemen 1
Totale 21.722
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Città #
Ann Arbor 2.604
Chandler 1.141
Beijing 985
Fairfield 886
Dublin 807
Houston 648
Ashburn 617
Wilmington 600
Singapore 512
Woodbridge 437
Jacksonville 389
Seattle 366
Villeurbanne 326
Dearborn 304
Cambridge 287
Princeton 285
Torino 271
Santa Clara 249
Warsaw 238
Pisa 235
Columbus 224
Medford 208
Dong Ket 172
Boston 146
Fremont 145
Frankfurt am Main 132
Vienna 106
Nyköping 104
Milan 90
Redwood City 88
Buffalo 79
Jakarta 76
Munich 72
Helsinki 62
San Diego 53
Turin 52
Boardman 50
Toronto 43
Guangzhou 40
Norwalk 40
Verona 40
Nanjing 34
Falls Church 30
Hefei 30
Phoenix 29
Kunming 23
Lachine 22
Hangzhou 21
Jinan 19
New York 19
Des Moines 18
Brussels 17
Mountain View 17
Moscow 16
Seongnam 16
Shenzhen 16
Bologna 15
Hebei 15
Athens 14
London 14
Pune 14
Paris 13
Shanghai 13
São Paulo 13
Washington 13
Padova 12
Zhengzhou 12
Astana 11
Berlin 11
Bonn 11
San Mauro Torinese 11
Silver Spring 11
Taipei 11
Tokyo 11
Los Angeles 10
Modena 10
Montréal 10
Nanchang 10
North Bergen 10
San Mateo 10
Fuzhou 9
Rome 9
Sydney 9
Amsterdam 8
Changsha 8
Chongqing 8
East Lansing 8
Melbourne 8
Moncalieri 7
Novosibirsk 7
Nuremberg 7
Philadelphia 7
St Petersburg 7
Wuhan 7
Barcelona 6
Chiba 6
Ghent 6
Kharkiv 6
Kolkata 6
Montreal 6
Totale 14.966
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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 351
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids 335
CRYSTAL09 331
In Silico Infrared and Raman Spectroscopy Under Pressure: The Case of CaSnO3 Perovskite. 301
On the Full Exploitation of Symmetry in Periodic (as well as Molecular) Self-Consistent-Field Ab initio Calculations. 299
Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System 282
CRYSTAL17 264
A new massively parallel version of CRYSTAL for large systems on High Performance Computing Architectures 238
CRYSTAL14 211
CRYSTAL23 208
A Computational Multiscale Approach to the Modeling of dynamical properties of 45S5 Bioglass® 207
The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations 200
Calculation of the dynamic first electronic hyperpolarizability β (- ω σ; ω 1, ω 2) of periodic systems. Theory, validation, and application to multi-layer MoS2 200
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. 200
Comparison of different approaches to the study of local defects in crystals. I. Theoretical considerations and computational schemes 185
Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity 183
B3LYP simulation of the full vibrational spectrum of 45S5bioactive silicate glass compared to nu-silica 182
H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach 181
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 179
The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation 179
A periodic ab initio study of the structure and relative stability of silica polymorphs 177
The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations 177
High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion 177
A quantum mechanical periodic ab initio approach to Materials Science: the CRYSTAL program 175
Elucidating the fundamental forces in protein crystal formation: The case of crambin 174
Realistic models of hydroxylated amorphous silica surfaces and MCM-41 mesoporous material simulated by large-scale periodic B3LYP calculations 172
Ab initio quantum mechanical study of gamma-AlOOH boehimite: structure and vibrational spectrum 169
Nuclear motion effects on the density matrix of crystals: An ab initio Monte Carlo harmonic approach 162
Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code 161
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 161
Ab initio modeling of layered materials with the CRYSTAL code: an overview 161
Quantum-mechanical condensed matter simulations with CRYSTAL 157
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon 156
CO/MgO(001) at different CO coverages: a periodic ab initio Hartree-Fock and B3-LYP study 155
Vibrational Spectrum of Katoite Ca3Al2[(OH)4]3: A Periodic ab Initio Study 152
First principles calculation of the vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] 151
On the Use of Benchmarks for Multiple Properties 150
The structural, electronic and vibrational properties of LiOH and NaOH: an ab initio study 149
The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation. 149
Comparison between cluster and supercell approaches: the case of defects in diamond 149
Large scale periodic B3LYP modeling of oxides relevant as biomaterials 147
Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach 147
Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene 145
Search and Characterization of Transition State Structures in Crystalline Systems Using Valence Coordinates 144
Physico-chemical features of aluminum hydroxides as modeled with the hybrid B3LYP functional and localized basis functions 144
Large scale periodic B3LYP modeling of oxides relevant as biomaterials 144
Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab Initio Study of Mg(OH)2 and beta-Be(OH)2 143
Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride 141
Quantum mechanical calculation of the OH vibrational frequency in crystalline solids 140
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree-Fock and B3-LYP study 139
Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations 139
Raman Spectroscopic Features of the Neutral Vacancy in Diamond from Ab Initio Quantum-mechanical Calculations 139
Hydrogarnet defect in chabazite and sodalite zeolites: a periodic Hartree-Fock and B3-LYP 138
Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases 138
Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer 137
Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation 132
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study. 132
Treatment of the exchange interactions in Hartree-Fock LCAO calculations of periodic systems 132
Comment on "Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets" 129
Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite 129
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 128
On the use of symmetry in configurational analysis for the simulation of disordered solids 128
The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities 125
Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method 124
Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code 123
Structure and stability of aluminium trihydroxidesbayerite and gibbsite: a quantum mechanical ab initiostudy with the CRYSTAL06 code. 123
A new structural model for disorder in vaterite from first-principles calculations 123
Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method 123
Elasticity of Grossular-Andradite Solid Solution: An Ab initio Investigation. 121
Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations 121
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 117
Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches 116
First-principles optical response of semiconductors and oxide materials 115
Anomalous birefringence in andradite–grossular solid solutions: a quantum-mechanical approach 115
Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study. 115
Piezo-optic tensor of crystals from quantum-mechanical calculations 115
The V + I defects in diamond: An ab initio investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination 114
The vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] at the gamma point: A contribution from an ab initio periodic B3LYP calculation 113
Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis 112
High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets. 112
Pressure Effect on Elastic Anisotropy of Crystals from Ab initio Simulations: The Case of Silicate Garnets. 111
Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy) 111
Elastic properties of six silicate garnet end members from accurate ab initio simulations. 109
Substitutional nitrogen atom in diamond. A quantum mechanical investigation of the electronic and spectroscopic properties 107
Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation 107
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond 106
Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals 105
Low energy excitations in NiO based on a direct Δ-SCF approach 103
Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all-electron quantum mechanical simulation 101
A general method to obtain well localized Wannier functions for composite energy bands in LCAO periodic calculations 98
The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation 98
Ab initio approach to molecular crystals: a periodic Hartree-Fock study of crystalline urea 94
Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods 94
Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds 93
Calculation of the vibration frequencies of alpha-quartz: The effect of Hamiltonian and basis set 92
Ab initio prediction of materials properties with CRYSTAL: MOF-5 as a case study 92
Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic UHF approach 91
Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme 90
Ab initio periodic approach to electronic structure and magnetic exchange in A2CuO2X2 (A=Ca, Sr and X=F, Cl) High-Tc superconductor parent compounds 88
Electric field polarization in conventional density functional theory: From quasilinear to two-dimensional and three-dimensional extended systems 88
Totale 15.090
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Categoria #
all - tutte 60.833
article - articoli 0
book - libri 0
conference - conferenze 2.049
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 62.882
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/20202.541 0 0 0 0 286 507 445 234 355 271 306 137
2020/20212.225 191 119 195 73 175 139 196 107 174 203 136 517
2021/20223.924 307 254 297 419 305 256 331 311 205 180 518 541
2022/20233.470 470 187 93 320 321 904 336 236 358 31 134 80
2023/20241.501 155 272 78 66 122 175 41 75 16 143 144 214
2024/20251.541 34 362 175 406 564 0 0 0 0 0 0 0
Totale 22.406