CINECA IRIS Institutional Research Information System

CIVALLERI, Bartolomeo
 Distribuzione geografica
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Continente #
NA - Nord America 12.820
EU - Europa 4.997
AS - Asia 2.052
SA - Sud America 54
AF - Africa 52
OC - Oceania 33
Continente sconosciuto - Info sul continente non disponibili 11
Totale 20.019
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Nazione #
US - Stati Uniti d'America 12.738
CN - Cina 1.118
IT - Italia 1.114
DE - Germania 708
IE - Irlanda 613
UA - Ucraina 453
SE - Svezia 438
FR - Francia 392
FI - Finlandia 347
GB - Regno Unito 220
KR - Corea 219
SG - Singapore 216
VN - Vietnam 188
PL - Polonia 178
DK - Danimarca 154
IN - India 97
NL - Olanda 92
JP - Giappone 72
BE - Belgio 69
CA - Canada 66
RU - Federazione Russa 59
BR - Brasile 31
GR - Grecia 29
HK - Hong Kong 29
AU - Australia 27
AT - Austria 24
PT - Portogallo 24
ES - Italia 22
IR - Iran 22
TR - Turchia 19
NO - Norvegia 17
MX - Messico 16
CH - Svizzera 13
PH - Filippine 13
CL - Cile 11
EU - Europa 11
RO - Romania 10
TW - Taiwan 10
PK - Pakistan 8
ZA - Sudafrica 8
EG - Egitto 7
MY - Malesia 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
ID - Indonesia 4
SN - Senegal 4
BD - Bangladesh 3
BF - Burkina Faso 3
BW - Botswana 3
CO - Colombia 3
CZ - Repubblica Ceca 3
IQ - Iraq 3
KZ - Kazakistan 3
LT - Lituania 3
SI - Slovenia 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 20.019
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Città #
Ann Arbor 4.784
Chandler 833
Beijing 772
Wilmington 688
Ashburn 677
Houston 630
Fairfield 626
Dublin 610
Torino 389
Woodbridge 371
Dearborn 290
Jacksonville 280
Seattle 260
Fremont 240
Villeurbanne 196
Cambridge 194
Princeton 191
Pisa 172
Warsaw 166
Medford 156
Nyköping 143
Singapore 124
Dong Ket 121
Munich 120
Boston 107
Buffalo 104
Redwood City 102
Frankfurt am Main 78
Milan 68
Hangzhou 59
San Diego 54
Turin 54
Helsinki 52
Norwalk 48
Guangzhou 40
Brussels 37
Boardman 36
Verona 33
Pune 31
Toronto 30
Falls Church 26
Hefei 26
Phoenix 24
Vienna 22
Nanjing 21
Dallas 20
Tokyo 18
Kunming 17
Zhengzhou 17
Palaiseau 16
Paris 16
London 15
Mountain View 15
New York 15
Shanghai 15
Athens 14
Bologna 14
Los Angeles 14
Düsseldorf 13
Ghent 13
Lachine 13
San Mauro Torinese 13
Seoul 13
Oslo 12
Chengdu 11
Nuremberg 11
Scuola 11
Washington 11
Padova 10
Des Moines 9
Groningen 9
Kolkata 9
Rome 9
Jinan 8
Montréal 8
San Mateo 8
Sydney 8
Tulsa 8
Barcelona 7
Berlin 7
Central District 7
Genoa 7
Grafing 7
Hebei 7
Moncalieri 7
Moscow 7
Oxford 7
São Paulo 7
Affligem 6
Chongqing 6
Melbourne 6
Modena 6
Napoli 6
North Bergen 6
Philadelphia 6
Santa Clara 6
St Petersburg 6
Wuhan 6
Baotou 5
Doha 5
Totale 14.638
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Nome #
Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization 368
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids 323
Thermodynamic modelling of Mg(BH4)2 321
CRYSTAL09 280
Metal–Organic Frameworks and Hybrid Materials: From Fundamentals to Applications 252
CRYSTAL17 247
Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term 238
Carbon Dioxide Adsorption in Amine-Functionalized Mixed-Ligand Metal-Organic Frameworks of UiO-66 Topology 228
Hydrogen storage of Mg–Zn mixed metal borohydrides 228
Investigation on the Decomposition Enthalpy of Novel Mixed Mg(1–x)Znx(BH4)2Borohydrides by Means of Periodic DFT Calculations 224
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
Theoretical and experimental study on Mg(BH4) 2-Zn(BH4)2 mixed borohydrides 206
CRYSTAL14 206
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 206
Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni 199
AB-INITIO QM STUDY ON HYDROXYAPATITE (001) AND (100) SURFACES 189
Design and Characterization of MOFs (Metal-Organic Frameworks) for Innovative Applications 188
Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry 183
H2 storage in isostructural UiO-67 and UiO-66 MOFs 179
Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic Framework 176
H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach 175
A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case 173
A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code 172
High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion 171
A periodic ab initio study of the structure and relative stability of silica polymorphs 170
A computational multiscale strategy to the study of amorphous materials 167
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: The case of urea 166
An ab initio parametrized interatomic force field for hydroxyapatite 163
Ab initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites 162
Ab initio QM study of hydroxyapatite (001) and (100) surfaces 162
Double-hybrid density-functional theory applied to molecular crystals 162
Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface 158
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals 157
Ab initio modeling of layered materials with the CRYSTAL code: an overview 157
Disclosing the complex structure of UiO-66 Metal Organic Framework: a synergic combination of experiment and theory 156
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals 156
Cation selectivity in alkali-exchanged chabazite: An ab initio periodic study 156
Theoretical Study of Molecular Hydrogen Adsorption in Mg-Exchanged Chabazite 155
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 154
Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations 153
Fundamental Aspects of H2S Adsorption on CPO-27-Ni 153
CRYSTAL23 153
Adducts of alkali-metal ions with the C equivalent to C triple bond: an experimental and ab initio study 150
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
Neutral vs Zwitterionic Glycine Forms at the Water/Silica Interface: Structure, Energies and Vibrational Features from B3LYP Periodic Simulations 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 147
Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca-10(PO4)(6)(OH)(2) 147
Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites 147
On the Use of Benchmarks for Multiple Properties 146
FFSiOH: a new force field for silica polymorphs and their hydroxylated surfaces based on periodic B3LYP calculations 145
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 144
Spectroscopic and thermodynamic study of the H-bonding of olefins onto the isolated hydroxyl of amorphous silica 143
Testing the combination of Hartree-Fock exchange and Wilson-Levy correlation for weakly bonded extended systems 142
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect 142
IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6,6 140
Experimental and Quantum Chemical Studies on the Adsorption of Carbon Dioxide on Alkali-Metal-Exchanged ZSM-5 Zeolites 139
Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface 139
Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene 139
Structural, electronic, and vibrational properties of solid Sr(OH)(2), calculated with different Hamiltonians 138
Structure-activity relationships of simple molecules adsorbed on MOF materials: in situ experiments vs. theory 138
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree-Fock and B3-LYP study 137
Role of Calcium Hydroxyapatite in Bioglasses: an Ab-Initio 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 136
Theoretical and Experimental Characterization of Pyrazolato-Based Ni(II) Metal Organic Frameworks 136
H3SiOH and F3SiOH as models for isolated hydroxyl groups of amorphous silica. An ab initio study of the adducts with dihydrogen and carbon monoxide 135
Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic Study 135
Understanding and Controlling the Dielectric Response of Metal–Organic Frameworks 135
Entrapping molecules in zeolites nanocavities: A thermodynamic and ab-initio study 134
Quantum Mechanical Ab Initio Characterization of a Simple Periodic Model of the Silica Surface. 134
First principles calculations of the adsorption of NH3 on a periodic model of the silica surface 133
Hydrogarnet defect in chabazite and sodalite zeolites: a periodic Hartree-Fock and B3-LYP 130
Vibrational modes of isolated hydroxyls of silica computed ab initio in a cluster approach 130
Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs 130
An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage 130
Structure-activity relationships of simple molecules adsorbed on CPO-27-Ni Metal-Organic Framework: in situ experiments vs. theory 130
Physisorption of aromatic organic contaminants at the surface ofhydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study 129
Density functional study of hydrogen-bonded systems: from gas-phase adducts to catalytically relevant systems 129
Interaction of glycine with isolated hydroxyl groups at the silica surface: first principles B3LYP periodic simulation 128
Stability vs. reactivity: understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods 128
Interfacing CRYSTAL/AMBER to optimize QM/MM Lennard–Jones parameters for water and to study solvation of TiO2 nanoparticles 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 125
Comment on "Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets" 125
Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)(2), Ca(OH)(2) and kaolinite 124
Cage-like clusters as models for the hydroxyls of silica: ab initio calculation of 1H and 29Si NMR chemical shifts. 124
Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code 123
Structure and energetics of SiO2 polymorphs by quantum-mechanical and semiclassical approaches 123
Ab initio calculation of the crystalline structure and IR spectrum of polymers: Nylon 6 polymorphs 123
Cagelike Clusters as Models for the Isolated Hydroxyls of Silica: Ab Initio B3-LYP Calculations of the Interaction with Ammonia 122
International Winter School Molecules@Surfaces - Book of Abstracts 122
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method 120
Density functional study of hydrogen-bonded systems: energetic and vibrational features of some gas-phase adducts of hydrogen fluoride 120
The unique Raman fingerprint of boron nitride substitution patterns in graphene 117
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3 116
Structure and stability of aluminium trihydroxidesbayerite and gibbsite: a quantum mechanical ab initiostudy with the CRYSTAL06 code. 115
Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework 112
Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy) 109
Isoreticular zirconium-based metal-organic frameworks: Discovering mechanical trends and elastic anomalies controlling chemical structure stability 109
Totale 15.985
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Categoria #
all - tutte 53.663
article - articoli 0
book - libri 0
conference - conferenze 3.042
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 56.705
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/20202.854 117 118 174 329 252 448 324 177 233 209 359 114
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
2024/202544 44 0 0 0 0 0 0 0 0 0 0 0
Totale 20.607