CINECA IRIS Institutional Research Information System

DOVESI, Roberto
 Distribuzione geografica
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Continente #
NA - Nord America 19.135
EU - Europa 8.285
AS - Asia 8.150
SA - Sud America 1.244
Continente sconosciuto - Info sul continente non disponibili 752
AF - Africa 215
OC - Oceania 92
AN - Antartide 1
Totale 37.874
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Nazione #
US - Stati Uniti d'America 18.581
SG - Singapore 3.161
CN - Cina 2.300
IT - Italia 2.251
DE - Germania 1.027
BR - Brasile 954
VN - Vietnam 931
IE - Irlanda 815
FR - Francia 792
UA - Ucraina 652
FI - Finlandia 567
SE - Svezia 523
GB - Regno Unito 433
KR - Corea 375
CA - Canada 306
PL - Polonia 296
HK - Hong Kong 265
IN - India 233
DK - Danimarca 195
AT - Austria 169
BD - Bangladesh 150
JP - Giappone 134
NL - Olanda 116
RU - Federazione Russa 115
ID - Indonesia 113
MX - Messico 100
AR - Argentina 94
AU - Australia 81
IQ - Iraq 70
ES - Italia 69
TR - Turchia 65
ZA - Sudafrica 49
BE - Belgio 47
EC - Ecuador 45
PH - Filippine 41
CO - Colombia 40
PK - Pakistan 40
TN - Tunisia 39
VE - Venezuela 38
JM - Giamaica 37
GR - Grecia 34
CL - Cile 32
KZ - Kazakistan 27
MY - Malesia 26
MA - Marocco 25
TW - Taiwan 24
EG - Egitto 22
SA - Arabia Saudita 22
JO - Giordania 21
RS - Serbia 20
TT - Trinidad e Tobago 19
CR - Costa Rica 18
CZ - Repubblica Ceca 18
AE - Emirati Arabi Uniti 17
TH - Thailandia 17
CH - Svizzera 16
IL - Israele 16
UZ - Uzbekistan 16
KE - Kenya 15
LT - Lituania 15
DZ - Algeria 14
LV - Lettonia 14
NO - Norvegia 14
PE - Perù 14
PT - Portogallo 14
HN - Honduras 13
HR - Croazia 13
IR - Iran 13
NP - Nepal 13
RO - Romania 12
LB - Libano 11
NZ - Nuova Zelanda 11
ET - Etiopia 10
SN - Senegal 10
BY - Bielorussia 9
EU - Europa 9
NI - Nicaragua 9
PY - Paraguay 9
UY - Uruguay 9
BB - Barbados 7
BG - Bulgaria 7
LK - Sri Lanka 7
MD - Moldavia 7
OM - Oman 7
BO - Bolivia 6
GT - Guatemala 6
HU - Ungheria 6
AL - Albania 5
AZ - Azerbaigian 5
BS - Bahamas 5
GH - Ghana 5
PS - Palestinian Territory 5
SV - El Salvador 5
BH - Bahrain 4
DO - Repubblica Dominicana 4
LA - Repubblica Popolare Democratica del Laos 4
MK - Macedonia 4
AM - Armenia 3
BF - Burkina Faso 3
BM - Bermuda 3
Totale 37.058
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Città #
Ann Arbor 2.603
Singapore 1.712
Beijing 1.320
Ashburn 1.257
Chandler 1.132
Santa Clara 1.017
San Jose 982
Fairfield 886
Dublin 812
Houston 672
Wilmington 601
Woodbridge 438
Jacksonville 393
Milan 386
Seattle 384
Villeurbanne 321
Dearborn 302
Cambridge 290
Princeton 283
Los Angeles 282
Warsaw 279
Buffalo 277
Torino 270
Council Bluffs 251
Columbus 248
The Dalles 243
Pisa 240
Hong Kong 226
Ho Chi Minh City 218
Frankfurt am Main 212
Medford 206
Lauterbourg 198
Rome 176
Dong Ket 171
Dallas 166
New York 163
Boston 154
Hanoi 154
Munich 149
Fremont 144
Vienna 131
Turin 120
Hefei 116
São Paulo 109
Nyköping 103
Helsinki 95
Redwood City 88
Jakarta 84
Toronto 82
Boardman 75
Tokyo 72
Orem 61
San Diego 60
Atlanta 52
Guangzhou 50
Phoenix 50
Verona 50
Bologna 48
Seoul 47
London 46
Montreal 46
Nuremberg 46
Naples 42
Norwalk 42
Shanghai 42
Chennai 39
Chicago 39
Da Nang 38
Amsterdam 36
Mexico City 36
Bonn 35
Brooklyn 33
Hangzhou 33
Nanjing 33
Denver 31
Las Vegas 31
Rio de Janeiro 31
Falls Church 30
Haiphong 29
Sydney 29
Memphis 28
Turku 28
Washington 28
Florence 27
Figino 26
Philadelphia 26
Redondo Beach 26
Baghdad 25
Manchester 25
Paris 25
Kunming 24
Dhaka 23
Poplar 23
Brussels 22
Des Moines 22
Johannesburg 22
Lachine 22
Palermo 22
Canberra 21
Jinan 21
Totale 22.964
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Nome #
CRYSTAL09 653
CRYSTAL23 636
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory 498
Quantum-mechanical condensed matter simulations with CRYSTAL 478
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids 450
In Silico Infrared and Raman Spectroscopy Under Pressure: The Case of CaSnO3 Perovskite. 380
On the Full Exploitation of Symmetry in Periodic (as well as Molecular) Self-Consistent-Field Ab initio Calculations. 373
Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System 373
CRYSTAL17 350
A new massively parallel version of CRYSTAL for large systems on High Performance Computing Architectures 338
CRYSTAL and EMBED, two computational tools for the ab-initio study of the electronic properties of crystals. 305
CRYSTAL14 300
A Computational Multiscale Approach to the Modeling of dynamical properties of 45S5 Bioglass® 294
The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations 292
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 286
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 282
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. 272
Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity 270
A periodic ab initio study of the structure and relative stability of silica polymorphs 262
Elucidating the fundamental forces in protein crystal formation: The case of crambin 261
Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach 260
H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach 259
High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion 253
The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations 249
A quantum mechanical periodic ab initio approach to Materials Science: the CRYSTAL program 247
The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation 247
Ab initio quantum mechanical study of gamma-AlOOH boehimite: structure and vibrational spectrum 246
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon 245
Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code 245
Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation 245
Ab initio modeling of layered materials with the CRYSTAL code: an overview 244
Comparison of different approaches to the study of local defects in crystals. I. Theoretical considerations and computational schemes 240
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 238
Realistic models of hydroxylated amorphous silica surfaces and MCM-41 mesoporous material simulated by large-scale periodic B3LYP calculations 236
Nuclear motion effects on the density matrix of crystals: An ab initio Monte Carlo harmonic approach 236
B3LYP simulation of the full vibrational spectrum of 45S5bioactive silicate glass compared to nu-silica 235
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 224
Search and Characterization of Transition State Structures in Crystalline Systems Using Valence Coordinates 221
Raman Spectroscopic Features of the Neutral Vacancy in Diamond from Ab Initio Quantum-mechanical Calculations 221
CO/MgO(001) at different CO coverages: a periodic ab initio Hartree-Fock and B3-LYP study 218
Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride 218
Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases 218
The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities 218
Large scale periodic B3LYP modeling of oxides relevant as biomaterials 217
Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code 215
Comment on "Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets" 210
Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer 209
Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method 209
The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation. 208
Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene 207
Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations 207
Physico-chemical features of aluminum hydroxides as modeled with the hybrid B3LYP functional and localized basis functions 206
Large scale periodic B3LYP modeling of oxides relevant as biomaterials 204
Comparison between cluster and supercell approaches: the case of defects in diamond 204
Vibrational Spectrum of Katoite Ca3Al2[(OH)4]3: A Periodic ab Initio Study 203
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study. 203
Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab Initio Study of Mg(OH)2 and beta-Be(OH)2 201
First principles calculation of the vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] 200
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 200
Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation 200
Structure and stability of aluminium trihydroxidesbayerite and gibbsite: a quantum mechanical ab initiostudy with the CRYSTAL06 code. 200
Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations 199
On the use of symmetry in configurational analysis for the simulation of disordered solids 195
Hydrogarnet defect in chabazite and sodalite zeolites: a periodic Hartree-Fock and B3-LYP 193
A new structural model for disorder in vaterite from first-principles calculations 193
The structural, electronic and vibrational properties of LiOH and NaOH: an ab initio study 192
Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method 192
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree-Fock and B3-LYP study 191
On the Use of Benchmarks for Multiple Properties 191
Treatment of the exchange interactions in Hartree-Fock LCAO calculations of periodic systems 191
Substitutional nitrogen atom in diamond. A quantum mechanical investigation of the electronic and spectroscopic properties 186
Quantum mechanical calculation of the OH vibrational frequency in crystalline solids 184
First-principles optical response of semiconductors and oxide materials 182
Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study. 182
A general method to obtain well localized Wannier functions for composite energy bands in LCAO periodic calculations 180
Elastic properties of six silicate garnet end members from accurate ab initio simulations. 179
Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis 179
Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite 178
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond 177
Vibrational spectroscopy of hydrogens in diamond: A quantum mechanical treatment 174
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 174
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface 174
High pressure elastic properties of minerals from ab initio simulations: The case of pyrope, grossular and andradite silicate garnets. 173
Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals 172
Piezo-optic tensor of crystals from quantum-mechanical calculations 171
Ab initio quantum mechanical study of akdalaite (5 Al2O3 · H2O): structure and vibrational spectrum 170
Elasticity of Grossular-Andradite Solid Solution: An Ab initio Investigation. 170
A QUANTUM MECHANICAL INVESTIGATION OF THE ELECTRONIC AND MAGNETIC PROPERTIES OF CaMnO3 PEROVSKITE 170
Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study 169
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 169
Anomalous birefringence in andradite–grossular solid solutions: a quantum-mechanical approach 169
Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches 169
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods 169
Low energy excitations in NiO based on a direct Δ-SCF approach 168
Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all-electron quantum mechanical simulation 166
Electromechanical Properties of Ba(1-x)SrxTiO3Perovskite Solid Solutions from First-Principles Calculations 166
Ab initio approach to molecular crystals: a periodic Hartree-Fock study of crystalline urea 165
The vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] at the gamma point: A contribution from an ab initio periodic B3LYP calculation 165
Calculation of the vibration frequencies of alpha-quartz: The effect of Hamiltonian and basis set 163
Pressure Effect on Elastic Anisotropy of Crystals from Ab initio Simulations: The Case of Silicate Garnets. 162
Totale 23.431
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Categoria #
all - tutte 108.713
article - articoli 0
book - libri 0
conference - conferenze 3.397
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 112.110
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2021/20223.350 0 0 297 419 305 256 327 311 205 179 515 536
2022/20233.436 465 184 93 317 321 893 334 234 353 31 131 80
2023/20241.492 153 272 77 65 121 174 41 75 16 143 143 212
2024/20254.715 34 355 175 401 1.161 239 103 225 502 306 397 817
2025/202610.482 707 309 649 1.337 1.221 504 1.259 434 792 943 480 1.847
2026/20271.947 521 1.115 311 0 0 0 0 0 0 0 0 0
Totale 37.874