CINECA IRIS Institutional Research Information System

CIVALLERI, Bartolomeo
 Distribuzione geografica
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Continente #
NA - Nord America 13.828
EU - Europa 5.198
AS - Asia 2.720
SA - Sud America 63
AF - Africa 59
OC - Oceania 33
Continente sconosciuto - Info sul continente non disponibili 11
Totale 21.912
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Nazione #
US - Stati Uniti d'America 13.734
CN - Cina 1.217
IT - Italia 1.178
DE - Germania 736
SG - Singapore 651
IE - Irlanda 613
UA - Ucraina 453
SE - Svezia 438
FR - Francia 396
FI - Finlandia 376
GB - Regno Unito 233
KR - Corea 224
VN - Vietnam 192
PL - Polonia 179
DK - Danimarca 155
IN - India 106
NL - Olanda 100
ID - Indonesia 81
RU - Federazione Russa 78
BE - Belgio 77
CA - Canada 77
JP - Giappone 77
HK - Hong Kong 39
BR - Brasile 35
ES - Italia 32
GR - Grecia 29
AU - Australia 27
AT - Austria 26
IR - Iran 26
PT - Portogallo 24
TR - Turchia 21
MX - Messico 17
NO - Norvegia 17
CH - Svizzera 13
CL - Cile 13
MY - Malesia 13
PH - Filippine 13
RO - Romania 12
EU - Europa 11
PK - Pakistan 11
TW - Taiwan 11
ZA - Sudafrica 11
KZ - Kazakistan 10
AR - Argentina 8
EG - Egitto 7
DZ - Algeria 6
LT - Lituania 6
NG - Nigeria 6
NZ - Nuova Zelanda 6
CZ - Repubblica Ceca 5
ET - Etiopia 5
GH - Ghana 5
QA - Qatar 5
RS - Serbia 5
TH - Thailandia 5
LV - Lettonia 4
SN - Senegal 4
BD - Bangladesh 3
BF - Burkina Faso 3
BW - Botswana 3
CO - Colombia 3
IQ - Iraq 3
SI - Slovenia 3
TN - Tunisia 3
BG - Bulgaria 2
BY - Bielorussia 2
CM - Camerun 2
HR - Croazia 2
NP - Nepal 2
PE - Perù 2
SA - Arabia Saudita 2
SD - Sudan 2
AE - Emirati Arabi Uniti 1
AM - Armenia 1
BA - Bosnia-Erzegovina 1
CI - Costa d'Avorio 1
EC - Ecuador 1
HU - Ungheria 1
LB - Libano 1
LK - Sri Lanka 1
LU - Lussemburgo 1
MA - Marocco 1
PS - Palestinian Territory 1
SK - Slovacchia (Repubblica Slovacca) 1
SY - Repubblica araba siriana 1
UZ - Uzbekistan 1
VE - Venezuela 1
YE - Yemen 1
Totale 21.912
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Città #
Ann Arbor 4.784
Chandler 833
Beijing 775
Wilmington 688
Ashburn 686
Houston 630
Fairfield 626
Dublin 610
Singapore 521
Santa Clara 502
Torino 389
Woodbridge 371
Dearborn 290
Jacksonville 280
Seattle 260
Fremont 240
Villeurbanne 196
Cambridge 195
Princeton 191
Pisa 174
Warsaw 166
Columbus 160
Medford 156
Nyköping 143
Munich 128
Dong Ket 121
Boston 107
Buffalo 104
Redwood City 102
Frankfurt am Main 82
Jakarta 78
Helsinki 75
Turin 75
Milan 70
Hangzhou 59
San Diego 54
Guangzhou 52
Norwalk 48
Brussels 38
Boardman 36
Verona 33
Toronto 32
Pune 31
Falls Church 26
Hefei 26
Phoenix 24
Nanjing 23
Vienna 22
Dallas 20
Tokyo 20
Shanghai 19
Kunming 18
Los Angeles 18
Zhengzhou 18
New York 16
Palaiseau 16
Paris 16
Ghent 15
London 15
Mountain View 15
Athens 14
Bologna 14
Moscow 14
Chengdu 13
Düsseldorf 13
Lachine 13
San Mauro Torinese 13
Seoul 13
Hong Kong 12
Nuremberg 12
Oslo 12
Kolkata 11
Rome 11
Scuola 11
Washington 11
Padova 10
Berlin 9
Des Moines 9
Groningen 9
Astana 8
East Lansing 8
Genoa 8
Jinan 8
Montréal 8
San Mateo 8
Sydney 8
Tulsa 8
Barcelona 7
Central District 7
Chongqing 7
Grafing 7
Hebei 7
Ho Chi Minh City 7
Moncalieri 7
Oxford 7
St Petersburg 7
São Paulo 7
Affligem 6
Amsterdam 6
Ivrea 6
Totale 15.894
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Nome #
Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization 372
CRYSTAL09 342
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids 342
Thermodynamic modelling of Mg(BH4)2 333
Metal–Organic Frameworks and Hybrid Materials: From Fundamentals to Applications 268
CRYSTAL17 267
Carbon Dioxide Adsorption in Amine-Functionalized Mixed-Ligand Metal-Organic Frameworks of UiO-66 Topology 251
Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term 248
Hydrogen storage of Mg–Zn mixed metal borohydrides 241
Investigation on the Decomposition Enthalpy of Novel Mixed Mg(1–x)Znx(BH4)2Borohydrides by Means of Periodic DFT Calculations 234
Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene 234
Oxalyl Dihydrazide Polymorphism: a Periodic Dispersion-Corrected DFT and MP2 Investigation. 223
CRYSTAL23 221
Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni 218
Theoretical and experimental study on Mg(BH4) 2-Zn(BH4)2 mixed borohydrides 217
CRYSTAL14 216
Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of 4He nanodroplets on surfaces: 4He/graphene 210
AB-INITIO QM STUDY ON HYDROXYAPATITE (001) AND (100) SURFACES 204
Design and Characterization of MOFs (Metal-Organic Frameworks) for Innovative Applications 197
A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case 192
H2 storage in isostructural UiO-67 and UiO-66 MOFs 190
H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach 189
Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry 189
High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion 181
A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code 180
Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic Framework 180
A periodic ab initio study of the structure and relative stability of silica polymorphs 179
A computational multiscale strategy to the study of amorphous materials 178
Disclosing the complex structure of UiO-66 Metal Organic Framework: a synergic combination of experiment and theory 178
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals 178
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: The case of urea 178
Ab initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites 177
An ab initio parametrized interatomic force field for hydroxyapatite 176
Ab initio QM study of hydroxyapatite (001) and (100) surfaces 174
Double-hybrid density-functional theory applied to molecular crystals 170
Ab initio modeling of layered materials with the CRYSTAL code: an overview 169
Theoretical Study of Molecular Hydrogen Adsorption in Mg-Exchanged Chabazite 166
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals 166
Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface 166
Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study 164
Cation selectivity in alkali-exchanged chabazite: An ab initio periodic study 164
Fundamental Aspects of H2S Adsorption on CPO-27-Ni 163
Range-separated double-hybrid density-functional theory applied to periodic systems 162
Ab Initio Study of the Adducts of Small Molecules with the Isolated Hydroxyl of Silica and the Bronsted Site in Zeolites: A Comparison between B3-LYP and MP2 Methods 161
Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations 161
Quantum-mechanical condensed matter simulations with CRYSTAL 161
Repulsive and attractive interactions between Bronsted sites and hydrocarbon species with partial carbocationic character in restricted spaces: comparison of IR results and ab initio calculations 157
Probing Dielectric Properties of Metal-Organic Frameworks: MIL-53(Al) as a Model System for Theoretical Predictions and Experimental Measurements via Synchrotron Far- and Mid-Infrared Spectroscopy 156
Testing the combination of Hartree-Fock exchange and Wilson-Levy correlation for weakly bonded extended systems 156
Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites 156
FFSiOH: a new force field for silica polymorphs and their hydroxylated surfaces based on periodic B3LYP calculations 155
Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca-10(PO4)(6)(OH)(2) 155
Adducts of alkali-metal ions with the C equivalent to C triple bond: an experimental and ab initio study 153
Neutral vs Zwitterionic Glycine Forms at the Water/Silica Interface: Structure, Energies and Vibrational Features from B3LYP Periodic Simulations 153
Theoretical and Experimental Characterization of Pyrazolato-Based Ni(II) Metal Organic Frameworks 153
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect 153
Structure-activity relationships of simple molecules adsorbed on MOF materials: in situ experiments vs. theory 151
On the Use of Benchmarks for Multiple Properties 151
Understanding and Controlling the Dielectric Response of Metal–Organic Frameworks 150
Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene 148
Spectroscopic and thermodynamic study of the H-bonding of olefins onto the isolated hydroxyl of amorphous silica 148
Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Moller-Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations 147
Stability vs. reactivity: understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods 147
IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6,6 146
Experimental and Quantum Chemical Studies on the Adsorption of Carbon Dioxide on Alkali-Metal-Exchanged ZSM-5 Zeolites 145
Structural, electronic, and vibrational properties of solid Sr(OH)(2), calculated with different Hamiltonians 144
Quantum Mechanical Ab Initio Characterization of a Simple Periodic Model of the Silica Surface. 144
H3SiOH and F3SiOH as models for isolated hydroxyl groups of amorphous silica. An ab initio study of the adducts with dihydrogen and carbon monoxide 143
Role of Calcium Hydroxyapatite in Bioglasses: an Ab-Initio Study 143
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree-Fock and B3-LYP study 141
Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface 140
Structure-activity relationships of simple molecules adsorbed on CPO-27-Ni Metal-Organic Framework: in situ experiments vs. theory 140
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3 140
Hydrogarnet defect in chabazite and sodalite zeolites: a periodic Hartree-Fock and B3-LYP 139
An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage 139
Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic Study 139
Entrapping molecules in zeolites nanocavities: A thermodynamic and ab-initio study 138
Vibrational modes of isolated hydroxyls of silica computed ab initio in a cluster approach 137
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
Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code 134
First principles calculations of the adsorption of NH3 on a periodic model of the silica surface 134
Ab initio calculation of the crystalline structure and IR spectrum of polymers: Nylon 6 polymorphs 134
Physisorption of aromatic organic contaminants at the surface ofhydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study 132
Density functional study of hydrogen-bonded systems: from gas-phase adducts to catalytically relevant systems 132
Interaction of glycine with isolated hydroxyl groups at the silica surface: first principles B3LYP periodic simulation 131
International Winter School Molecules@Surfaces - Book of Abstracts 131
Cage-like clusters as models for the hydroxyls of silica: ab initio calculation of 1H and 29Si NMR chemical shifts. 131
Structure and stability of aluminium trihydroxidesbayerite and gibbsite: a quantum mechanical ab initiostudy with the CRYSTAL06 code. 130
The unique Raman fingerprint of boron nitride substitution patterns in graphene 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
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method 129
Cagelike Clusters as Models for the Isolated Hydroxyls of Silica: Ab Initio B3-LYP Calculations of the Interaction with Ammonia 128
Interfacing CRYSTAL/AMBER to optimize QM/MM Lennard–Jones parameters for water and to study solvation of TiO2 nanoparticles 128
Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)(2), Ca(OH)(2) and kaolinite 126
Structure and energetics of SiO2 polymorphs by quantum-mechanical and semiclassical approaches 125
Density functional study of hydrogen-bonded systems: energetic and vibrational features of some gas-phase adducts of hydrogen fluoride 125
Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework 116
Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis 115
Discovering connections between terahertz vibrations and elasticity underpinning the collective dynamics of the HKUST-1 metal-organic framework 114
Totale 17.065
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Categoria #
all - tutte 62.293
article - articoli 0
book - libri 0
conference - conferenze 3.490
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 65.783
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/20201.864 0 0 0 0 0 448 324 177 233 209 359 114
2020/20212.314 168 113 136 73 132 129 277 88 198 197 141 662
2021/20225.469 555 451 495 684 483 461 534 478 366 157 374 431
2022/20232.720 306 194 63 281 245 691 271 154 271 30 125 89
2023/20241.549 160 215 72 85 131 247 74 66 9 162 117 211
2024/20251.943 49 264 169 361 923 177 0 0 0 0 0 0
Totale 22.506