CINECA IRIS Institutional Research Information System

CIVALLERI, Bartolomeo
 Distribuzione geografica
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Continente #
NA - Nord America 12.974
EU - Europa 5.058
AS - Asia 2.354
AF - Africa 58
SA - Sud America 57
OC - Oceania 33
Continente sconosciuto - Info sul continente non disponibili 11
Totale 20.545
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Nazione #
US - Stati Uniti d'America 12.885
CN - Cina 1.143
IT - Italia 1.134
DE - Germania 716
IE - Irlanda 613
UA - Ucraina 453
SE - Svezia 438
SG - Singapore 401
FR - Francia 392
FI - Finlandia 353
GB - Regno Unito 224
KR - Corea 224
VN - Vietnam 191
PL - Polonia 179
DK - Danimarca 154
IN - India 100
NL - Olanda 95
ID - Indonesia 79
BE - Belgio 73
CA - Canada 73
JP - Giappone 72
RU - Federazione Russa 69
BR - Brasile 34
GR - Grecia 29
HK - Hong Kong 29
AU - Australia 27
AT - Austria 26
ES - Italia 24
PT - Portogallo 24
IR - Iran 22
TR - Turchia 19
NO - Norvegia 17
MX - Messico 16
CH - Svizzera 13
PH - Filippine 13
CL - Cile 11
EU - Europa 11
MY - Malesia 11
TW - Taiwan 11
ZA - Sudafrica 11
RO - Romania 10
PK - Pakistan 9
EG - Egitto 7
AR - Argentina 6
DZ - Algeria 6
NZ - Nuova Zelanda 6
ET - Etiopia 5
GH - Ghana 5
NG - Nigeria 5
QA - Qatar 5
TH - Thailandia 5
CZ - Repubblica Ceca 4
SN - Senegal 4
BD - Bangladesh 3
BF - Burkina Faso 3
BW - Botswana 3
CO - Colombia 3
IQ - Iraq 3
KZ - Kazakistan 3
LT - Lituania 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
RS - Serbia 2
SA - Arabia Saudita 2
SD - Sudan 2
AE - Emirati Arabi Uniti 1
BA - Bosnia-Erzegovina 1
CI - Costa d'Avorio 1
LB - Libano 1
LK - Sri Lanka 1
LU - Lussemburgo 1
LV - Lettonia 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 20.545
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Città #
Ann Arbor 4.784
Chandler 833
Beijing 772
Wilmington 688
Ashburn 682
Houston 630
Fairfield 626
Dublin 610
Torino 389
Woodbridge 371
Singapore 296
Dearborn 290
Jacksonville 280
Seattle 260
Fremont 240
Villeurbanne 196
Cambridge 195
Princeton 191
Pisa 172
Warsaw 166
Medford 156
Nyköping 143
Dong Ket 121
Munich 121
Boston 107
Buffalo 104
Redwood City 102
Frankfurt am Main 78
Jakarta 78
Milan 68
Turin 60
Hangzhou 59
San Diego 54
Helsinki 53
Guangzhou 51
Norwalk 48
Santa Clara 48
Brussels 37
Boardman 36
Verona 33
Toronto 32
Pune 31
Falls Church 26
Hefei 26
Phoenix 24
Nanjing 22
Vienna 22
Dallas 20
Tokyo 18
Kunming 17
Zhengzhou 17
New York 16
Palaiseau 16
Paris 16
Shanghai 16
Ghent 15
London 15
Los Angeles 15
Mountain View 15
Athens 14
Bologna 14
Düsseldorf 13
Lachine 13
San Mauro Torinese 13
Seoul 13
Moscow 12
Nuremberg 12
Oslo 12
Chengdu 11
Kolkata 11
Scuola 11
Washington 11
Padova 10
Berlin 9
Des Moines 9
Groningen 9
Rome 9
East Lansing 8
Genoa 8
Jinan 8
Montréal 8
San Mateo 8
Sydney 8
Tulsa 8
Barcelona 7
Central District 7
Grafing 7
Hebei 7
Ho Chi Minh City 7
Moncalieri 7
Oxford 7
São Paulo 7
Affligem 6
Amsterdam 6
Chongqing 6
Melbourne 6
Modena 6
Napoli 6
North Bergen 6
Novosibirsk 6
Totale 14.973
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Nome #
Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization 369
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids 331
Thermodynamic modelling of Mg(BH4)2 322
CRYSTAL09 314
CRYSTAL17 261
Metal–Organic Frameworks and Hybrid Materials: From Fundamentals to Applications 259
Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term 241
Carbon Dioxide Adsorption in Amine-Functionalized Mixed-Ligand Metal-Organic Frameworks of UiO-66 Topology 237
Hydrogen storage of Mg–Zn mixed metal borohydrides 229
Investigation on the Decomposition Enthalpy of Novel Mixed Mg(1–x)Znx(BH4)2Borohydrides by Means of Periodic DFT Calculations 225
Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene 225
Oxalyl Dihydrazide Polymorphism: a Periodic Dispersion-Corrected DFT and MP2 Investigation. 220
CRYSTAL14 208
Theoretical and experimental study on Mg(BH4) 2-Zn(BH4)2 mixed borohydrides 207
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 207
Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni 203
AB-INITIO QM STUDY ON HYDROXYAPATITE (001) AND (100) SURFACES 191
Design and Characterization of MOFs (Metal-Organic Frameworks) for Innovative Applications 189
A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case 184
Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry 184
CRYSTAL23 184
H2 storage in isostructural UiO-67 and UiO-66 MOFs 181
Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic Framework 177
H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach 176
A periodic ab initio study of the structure and relative stability of silica polymorphs 174
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: The case of urea 174
A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code 173
High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion 172
A computational multiscale strategy to the study of amorphous materials 170
An ab initio parametrized interatomic force field for hydroxyapatite 165
Ab initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites 165
Ab initio QM study of hydroxyapatite (001) and (100) surfaces 165
Disclosing the complex structure of UiO-66 Metal Organic Framework: a synergic combination of experiment and theory 164
Double-hybrid density-functional theory applied to molecular crystals 164
Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface 160
Theoretical Study of Molecular Hydrogen Adsorption in Mg-Exchanged Chabazite 159
Fundamental Aspects of H2S Adsorption on CPO-27-Ni 159
Cation selectivity in alkali-exchanged chabazite: An ab initio periodic study 159
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals 158
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals 158
Ab initio modeling of layered materials with the CRYSTAL code: an overview 158
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 157
Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations 156
Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study 153
Testing the combination of Hartree-Fock exchange and Wilson-Levy correlation for weakly bonded extended systems 152
Range-separated double-hybrid density-functional theory applied to periodic systems 151
Quantum-mechanical condensed matter simulations with CRYSTAL 151
Adducts of alkali-metal ions with the C equivalent to C triple bond: an experimental and ab initio study 150
Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca-10(PO4)(6)(OH)(2) 150
Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites 149
Neutral vs Zwitterionic Glycine Forms at the Water/Silica Interface: Structure, Energies and Vibrational Features from B3LYP Periodic Simulations 148
On the Use of Benchmarks for Multiple Properties 148
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 148
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 148
FFSiOH: a new force field for silica polymorphs and their hydroxylated surfaces based on periodic B3LYP calculations 146
Spectroscopic and thermodynamic study of the H-bonding of olefins onto the isolated hydroxyl of amorphous silica 145
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect 145
IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6,6 144
Experimental and Quantum Chemical Studies on the Adsorption of Carbon Dioxide on Alkali-Metal-Exchanged ZSM-5 Zeolites 143
Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene 140
Stability vs. reactivity: understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods 140
Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface 139
Structure-activity relationships of simple molecules adsorbed on MOF materials: in situ experiments vs. theory 139
Understanding and Controlling the Dielectric Response of Metal–Organic Frameworks 139
Structural, electronic, and vibrational properties of solid Sr(OH)(2), calculated with different Hamiltonians 138
H3SiOH and F3SiOH as models for isolated hydroxyl groups of amorphous silica. An ab initio study of the adducts with dihydrogen and carbon monoxide 138
Role of Calcium Hydroxyapatite in Bioglasses: an Ab-Initio Study 138
Quantum Mechanical Ab Initio Characterization of a Simple Periodic Model of the Silica Surface. 137
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree-Fock and B3-LYP study 137
Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Moller-Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations 137
Theoretical and Experimental Characterization of Pyrazolato-Based Ni(II) Metal Organic Frameworks 137
Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic Study 135
Entrapping molecules in zeolites nanocavities: A thermodynamic and ab-initio study 134
Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs 133
First principles calculations of the adsorption of NH3 on a periodic model of the silica surface 133
Structure-activity relationships of simple molecules adsorbed on CPO-27-Ni Metal-Organic Framework: in situ experiments vs. theory 132
Vibrational modes of isolated hydroxyls of silica computed ab initio in a cluster approach 131
Hydrogarnet defect in chabazite and sodalite zeolites: a periodic Hartree-Fock and B3-LYP 130
An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage 130
Density functional study of hydrogen-bonded systems: from gas-phase adducts to catalytically relevant systems 130
Physisorption of aromatic organic contaminants at the surface ofhydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study 129
Cage-like clusters as models for the hydroxyls of silica: ab initio calculation of 1H and 29Si NMR chemical shifts. 129
Interaction of glycine with isolated hydroxyl groups at the silica surface: first principles B3LYP periodic simulation 128
Comment on "Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets" 127
Interfacing CRYSTAL/AMBER to optimize QM/MM Lennard–Jones parameters for water and to study solvation of TiO2 nanoparticles 127
Ab initio calculation of the crystalline structure and IR spectrum of polymers: Nylon 6 polymorphs 127
Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code 126
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 126
International Winter School Molecules@Surfaces - Book of Abstracts 125
Cagelike Clusters as Models for the Isolated Hydroxyls of Silica: Ab Initio B3-LYP Calculations of the Interaction with Ammonia 124
Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)(2), Ca(OH)(2) and kaolinite 124
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3 124
Structure and energetics of SiO2 polymorphs by quantum-mechanical and semiclassical approaches 123
Density functional study of hydrogen-bonded systems: energetic and vibrational features of some gas-phase adducts of hydrogen fluoride 123
The unique Raman fingerprint of boron nitride substitution patterns in graphene 123
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method 122
Structure and stability of aluminium trihydroxidesbayerite and gibbsite: a quantum mechanical ab initiostudy with the CRYSTAL06 code. 119
Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework 113
Isoreticular zirconium-based metal-organic frameworks: Discovering mechanical trends and elastic anomalies controlling chemical structure stability 112
Discovering connections between terahertz vibrations and elasticity underpinning the collective dynamics of the HKUST-1 metal-organic framework 111
Totale 16.314
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Categoria #
all - tutte 57.239
article - articoli 0
book - libri 0
conference - conferenze 3.190
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 60.429
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/20202.445 0 0 0 329 252 448 324 177 233 209 359 114
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
2024/2025570 49 264 169 88 0 0 0 0 0 0 0 0
Totale 21.133