CINECA IRIS Institutional Research Information System

MASCHIO, Lorenzo
 Distribuzione geografica
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Continente #
NA - Nord America 6.120
EU - Europa 2.778
AS - Asia 1.104
SA - Sud America 29
OC - Oceania 17
AF - Africa 12
Continente sconosciuto - Info sul continente non disponibili 1
Totale 10.061
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Nazione #
US - Stati Uniti d'America 6.078
IT - Italia 656
CN - Cina 603
IE - Irlanda 397
DE - Germania 334
SE - Svezia 322
FR - Francia 245
FI - Finlandia 230
VN - Vietnam 162
UA - Ucraina 143
SG - Singapore 135
PL - Polonia 128
DK - Danimarca 112
KR - Corea 97
GB - Regno Unito 75
PT - Portogallo 39
CA - Canada 35
IN - India 33
NL - Olanda 28
JP - Giappone 22
BR - Brasile 21
HK - Hong Kong 18
AU - Australia 17
BE - Belgio 17
RU - Federazione Russa 16
ES - Italia 9
PH - Filippine 8
CH - Svizzera 7
MX - Messico 7
CL - Cile 6
AT - Austria 5
GR - Grecia 5
PK - Pakistan 5
NP - Nepal 4
TW - Taiwan 4
IR - Iran 3
NO - Norvegia 3
CM - Camerun 2
DZ - Algeria 2
LT - Lituania 2
LV - Lettonia 2
NG - Nigeria 2
SA - Arabia Saudita 2
SD - Sudan 2
TN - Tunisia 2
TR - Turchia 2
UZ - Uzbekistan 2
AR - Argentina 1
BD - Bangladesh 1
CI - Costa d'Avorio 1
CO - Colombia 1
CZ - Repubblica Ceca 1
ET - Etiopia 1
EU - Europa 1
HR - Croazia 1
ID - Indonesia 1
IL - Israele 1
LU - Lussemburgo 1
MN - Mongolia 1
Totale 10.061
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Città #
Ann Arbor 1.611
Chandler 533
Fairfield 455
Beijing 453
Dublin 397
Houston 318
Ashburn 317
Wilmington 301
Woodbridge 230
Seattle 199
Villeurbanne 162
Torino 154
Cambridge 147
Pisa 147
Dearborn 136
Jacksonville 129
Warsaw 120
Princeton 116
Medford 100
Dong Ket 99
Singapore 79
Frankfurt am Main 75
Nyköping 65
Turin 58
Redwood City 55
Fremont 54
Boston 52
San Diego 37
Helsinki 36
Boardman 26
Munich 25
Buffalo 23
Norwalk 22
Phoenix 21
Milan 20
Berlin 19
Hangzhou 19
Lappeenranta 19
Brussels 16
Montréal 15
Bologna 14
Falls Church 13
Neumarkt 13
Hefei 12
Kunming 12
Toronto 12
San Mauro Torinese 11
Seoul 11
Verona 11
Mountain View 9
Nanjing 9
Pune 9
Chengdu 8
Des Moines 8
Hebei 8
Rome 8
Bonn 7
Guangzhou 7
Moncalieri 7
Scuola 7
Florence 6
Hong Kong 6
London 6
Los Angeles 6
Modena 6
Nanchang 6
New York 6
Santa Clara 6
Silver Spring 6
Sydney 6
Washington 6
Chiba 5
College Station 5
Jinan 5
Padova 5
Shanghai 5
São Paulo 5
Xian 5
Amsterdam 4
Atlanta 4
Bloomsbury 4
Bures-sur-Yvette 4
Chongqing 4
Council Bluffs 4
Düsseldorf 4
El Monte 4
Mexico City 4
Nidderau 4
Nuremberg 4
Palaiseau 4
Paris 4
Pombal 4
Providence 4
Putney 4
San Mateo 4
Trieste 4
Upper Marlboro 4
Vienna 4
West Jordan 4
Zoetermeer 4
Totale 7.245
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Nome #
Cryscor: a program for the post-Hartree-Fock treatment of periodic systems 340
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory 337
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids 323
CRYSTAL17 247
Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term 238
Oxalyl Dihydrazide Polymorphism: a Periodic Dispersion-Corrected DFT and MP2 Investigation. 219
Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene 219
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. 194
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 192
Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method 167
Double-hybrid density-functional theory applied to molecular crystals 162
Periodic local MP2 method employing orbital specific virtuals 161
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals 156
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 153
CRYSTAL23 153
Range-separated double-hybrid density-functional theory applied to periodic systems 150
Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study 150
Quantum-mechanical condensed matter simulations with CRYSTAL 150
Direct inversion of the iterative subspace (DIIS) convergence accelerator for crystalline solids employing Gaussian basis sets 149
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect 142
Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Moller-Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations 136
Beyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline silicon 123
Raman spectrum of NaAlSi2O6jadeite. A quantum mechanical simulation 122
Dual luminescence in solid CuI(piperazine): hypothesis of an emissive 1-D delocalized excited state 122
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method 120
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study. 118
Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100) 117
The unique Raman fingerprint of boron nitride substitution patterns in graphene 117
Binding is responsible for exceptional hardness in polyethylene/silicalite nanocomposite materials 115
The effect of electron correlation on the adsorption of hydrogen fluoride and water on magnesium fluoride surfaces 115
Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals 114
Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method 114
Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations 113
Fitting of local densities in periodic systems 109
The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities 109
Exfoliation Energy of Black Phosphorus Revisited: A Coupled Cluster Benchmark 107
Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density fitted local configuration interaction singles method for solids 105
Periodic and fragment models based on the local correlation approach 103
Pressure-induced transitions in solid nitrogen: Role of dispersive interactions. 101
Electron correlation decides the stability of cubic versus hexagonal boron nitride. 99
Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodic ab initio study 99
CRYSCOR09 98
Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals 95
Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation 94
Fragment-Based Direct-Local-Ring-Coupled-Cluster Doubles Treatment Embedded in the Periodic Hartree-Fock Solution 94
Diffraction of helium on MgO(100) surface calculated from first-principles 93
A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases 92
Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets 90
Intermolecular modulation of IR intensities in the solid state. the role of weak interactions in polyethylene crystal: A computational DFT study 89
Dispersion interactions in silicon allotropes 88
Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields 87
Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme 86
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 83
Beyond a Hartree-Fock description of crystalline solids: the case of lithium hydride 82
Quasi-periodic ab-initio models in material science: the case of oxygen deficient centres in optical fibers 80
The CeFe11Ti Permanent Magnet: A closer look at the microstructure of the compound 78
Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms 71
Ab Initio Simulation of ZnO/LaMnO3Heterojunctions: Insights into Their Structural and Electronic Properties 69
Evolutionary Algorithm-based Crystal Structure Prediction for Copper(I) Fluoride 67
Density Fitting for correlated calculations in periodic systems 66
A local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI 66
Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code 64
Periodic density functional theory and local-MP2 study of the librational modes of Ice XI 62
BiVO3: A Bi-based material with promising uv-visible light absorption properties 62
Thermoelectric Properties of p-Type Cu2O, CuO, and NiO from Hybrid Density Functional Theory 62
A local MP2 periodic study of crystalline Argon 61
Hybrid-functional electronic structure of multilayer graphene 61
Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN. 60
Looking for sp2carbon atoms in diamond: a quantum mechanical study of interacting vacancies 60
Computational aspects of a local-MP2 treatment of electron correlation in periodic systems: SiC vs BeS 57
Periodic local-MP2 computational study of crystalline neon 56
One-dimensional Phosphorus Nanostructures: from Nanorings to Nanohelices 56
Representation of the virtual space in extended systems – a correlation energy convergence study 56
Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach 55
The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum 55
Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH 53
Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional 52
One step toward a new generation of C-MOS compatible oxide p-n junctions: Structure of the LSMO/ZnO interface elucidated by an experimental and theoretical synergic work 52
Electron Correlation at the MgF2(110) Surface: A Comparison of Incremental and Local Correlation Methods 48
The infrared spectrum of spessartine Mn3Al2Si3O12: An ab initio all electron simulation with five different functionals (LDA, PBE, PBESOL, B3LYP and PBE0) 47
Periodic local-MP2 method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets 46
The Raman spectrum of Pyrope garnet. A Quantum Mechanical Simulation of Frequencies, Intensities and Isotope Shifts 46
The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study 46
Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules 46
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations 46
Periodic Local MP2 Method for the Study of Electronic Correlation in Crystals: Theory and Preliminary Applications 45
Folic Acid in the Solid State: A Synergistic Computational, Spectroscopic, and Structural Approach 44
On the exfoliation and anisotropic thermal expansion of black phosphorus 44
Quantum-mechanical simulation of the IR reflectance spectrum of Mn3Al2Si3O12 spessartine 43
On the Prospective Use of the One-Electron Density Matrix as a test of the Quality of Post-Hartree-Fock Schemes for Crystals 43
Dispersion corrected DFT calculations for the adsorption of N2O on MgO 42
Local MP2 periodic study of rare-gas crystals 42
Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon 41
Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloys 41
Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal 39
Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals 36
MP2 versus density-functional theory study of the Compton profiles of crystalline urea 35
Exfoliation Energy of Layered Materials by DFT-D: Beware of Dispersion! 35
Local-MP2 electron correlation method for non conducting crystal 33
Comment on “Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method” [J. Chem. Phys. 137, 204113 (2012)] 33
Totale 9.953
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Categoria #
all - tutte 28.429
article - articoli 0
book - libri 0
conference - conferenze 232
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 28.661
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/20201.734 74 75 105 237 129 258 185 123 182 131 149 86
2020/20211.169 57 64 44 48 91 78 107 43 121 91 90 335
2021/20222.316 220 165 170 273 190 157 222 212 119 105 251 232
2022/20231.756 201 84 50 170 190 440 208 102 168 15 86 42
2023/2024874 93 132 54 55 102 99 39 49 10 77 55 109
2024/202515 15 0 0 0 0 0 0 0 0 0 0 0
Totale 10.442