CINECA IRIS Institutional Research Information System

CIVALLERI, Bartolomeo
 Distribuzione geografica
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Continente #
NA - Nord America 14.142
EU - Europa 5.684
AS - Asia 3.902
SA - Sud America 407
AF - Africa 83
OC - Oceania 40
Continente sconosciuto - Info sul continente non disponibili 11
Totale 24.269
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Nazione #
US - Stati Uniti d'America 14.027
CN - Cina 1.513
SG - Singapore 1.399
IT - Italia 1.325
DE - Germania 841
IE - Irlanda 619
UA - Ucraina 458
SE - Svezia 442
FR - Francia 424
FI - Finlandia 400
BR - Brasile 356
GB - Regno Unito 261
KR - Corea 231
VN - Vietnam 196
PL - Polonia 184
DK - Danimarca 156
IN - India 126
NL - Olanda 116
RU - Federazione Russa 97
AT - Austria 84
JP - Giappone 84
CA - Canada 83
ID - Indonesia 82
BE - Belgio 79
HK - Hong Kong 65
ES - Italia 51
TR - Turchia 34
AU - Australia 33
IR - Iran 33
GR - Grecia 29
MX - Messico 28
PT - Portogallo 25
AR - Argentina 19
NO - Norvegia 19
ZA - Sudafrica 18
CL - Cile 16
KZ - Kazakistan 15
MY - Malesia 14
CH - Svizzera 13
PH - Filippine 13
PK - Pakistan 13
RO - Romania 13
TW - Taiwan 12
EU - Europa 11
EG - Egitto 9
BD - Bangladesh 8
SA - Arabia Saudita 8
AE - Emirati Arabi Uniti 7
LT - Lituania 7
NP - Nepal 7
NZ - Nuova Zelanda 7
RS - Serbia 7
TH - Thailandia 7
CZ - Repubblica Ceca 6
DZ - Algeria 6
NG - Nigeria 6
TN - Tunisia 6
EC - Ecuador 5
ET - Etiopia 5
GH - Ghana 5
IQ - Iraq 5
KE - Kenya 5
LK - Sri Lanka 5
MA - Marocco 5
QA - Qatar 5
UZ - Uzbekistan 5
BG - Bulgaria 4
CO - Colombia 4
LV - Lettonia 4
SN - Senegal 4
BF - Burkina Faso 3
BW - Botswana 3
HR - Croazia 3
SI - Slovenia 3
VE - Venezuela 3
BY - Bielorussia 2
CM - Camerun 2
EE - Estonia 2
IL - Israele 2
JM - Giamaica 2
JO - Giordania 2
LA - Repubblica Popolare Democratica del Laos 2
LU - Lussemburgo 2
MD - Moldavia 2
PE - Perù 2
PY - Paraguay 2
SC - Seychelles 2
SD - Sudan 2
SK - Slovacchia (Repubblica Slovacca) 2
AL - Albania 1
AM - Armenia 1
BA - Bosnia-Erzegovina 1
CI - Costa d'Avorio 1
CR - Costa Rica 1
HN - Honduras 1
HU - Ungheria 1
KG - Kirghizistan 1
KW - Kuwait 1
LB - Libano 1
ME - Montenegro 1
Totale 24.263
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Città #
Ann Arbor 4.784
Beijing 869
Chandler 833
Ashburn 703
Wilmington 688
Singapore 664
Houston 630
Fairfield 626
Dublin 615
Santa Clara 506
Torino 389
Woodbridge 371
Dearborn 290
Jacksonville 281
Seattle 262
Fremont 240
Columbus 200
Villeurbanne 196
Cambridge 195
Princeton 191
Hefei 175
Pisa 174
Warsaw 171
Medford 156
Munich 144
Nyköping 143
Turin 131
Dong Ket 121
Boston 114
Buffalo 104
Redwood City 102
Frankfurt am Main 86
Helsinki 82
Milan 82
Jakarta 78
Nuremberg 74
Hangzhou 59
San Diego 54
Guangzhou 53
Norwalk 48
Vienna 44
Brussels 40
Boardman 36
Hong Kong 36
Toronto 36
Verona 36
Pune 33
The Dalles 33
Los Angeles 31
São Paulo 30
Phoenix 27
Falls Church 26
Shanghai 26
Nanjing 24
Tokyo 24
Agliè 23
New York 22
Dallas 20
Seoul 20
Düsseldorf 19
Zhengzhou 19
Kunming 18
Paris 18
London 17
Rome 17
Moscow 16
Mountain View 16
Palaiseau 16
Bologna 15
Ghent 15
Athens 14
Chengdu 13
Council Bluffs 13
Lachine 13
Rio de Janeiro 13
San Mauro Torinese 13
Amsterdam 12
Oslo 12
Sydney 12
Turku 12
Belo Horizonte 11
Kolkata 11
Madrid 11
Padova 11
Scuola 11
Washington 11
Astana 10
Des Moines 10
Izmir 10
San Francisco 10
Berlin 9
East Lansing 9
Groningen 9
Istanbul 9
Lappeenranta 9
Brooklyn 8
Genoa 8
Göttingen 8
Jinan 8
Las Vegas 8
Totale 16.755
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Nome #
CRYSTAL09 414
Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization 392
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids 368
Thermodynamic modelling of Mg(BH4)2 351
CRYSTAL23 320
Metal–Organic Frameworks and Hybrid Materials: From Fundamentals to Applications 298
Carbon Dioxide Adsorption in Amine-Functionalized Mixed-Ligand Metal-Organic Frameworks of UiO-66 Topology 282
CRYSTAL17 280
Hydrogen storage of Mg–Zn mixed metal borohydrides 258
Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term 257
Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene 255
Investigation on the Decomposition Enthalpy of Novel Mixed Mg(1–x)Znx(BH4)2Borohydrides by Means of Periodic DFT Calculations 248
Oxalyl Dihydrazide Polymorphism: a Periodic Dispersion-Corrected DFT and MP2 Investigation. 234
Theoretical and experimental study on Mg(BH4) 2-Zn(BH4)2 mixed borohydrides 233
Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni 233
CRYSTAL14 231
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 226
AB-INITIO QM STUDY ON HYDROXYAPATITE (001) AND (100) SURFACES 216
Design and Characterization of MOFs (Metal-Organic Frameworks) for Innovative Applications 214
H2 storage in isostructural UiO-67 and UiO-66 MOFs 207
Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry 206
Disclosing the complex structure of UiO-66 Metal Organic Framework: a synergic combination of experiment and theory 203
H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach 200
A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case 199
High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion 198
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals 196
Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic Framework 195
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: The case of urea 193
A periodic ab initio study of the structure and relative stability of silica polymorphs 186
An ab initio parametrized interatomic force field for hydroxyapatite 184
A computational multiscale strategy to the study of amorphous materials 184
A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code 184
Ab initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites 184
Ab initio QM study of hydroxyapatite (001) and (100) surfaces 183
Quantum-mechanical condensed matter simulations with CRYSTAL 182
Double-hybrid density-functional theory applied to molecular crystals 181
Range-separated double-hybrid density-functional theory applied to periodic systems 181
Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study 178
Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface 177
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 176
Theoretical Study of Molecular Hydrogen Adsorption in Mg-Exchanged Chabazite 175
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals 175
Ab initio modeling of layered materials with the CRYSTAL code: an overview 175
Fundamental Aspects of H2S Adsorption on CPO-27-Ni 172
Cation selectivity in alkali-exchanged chabazite: An ab initio periodic study 171
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect 170
Adducts of alkali-metal ions with the C equivalent to C triple bond: an experimental and ab initio study 169
Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites 169
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 168
Understanding and Controlling the Dielectric Response of Metal–Organic Frameworks 168
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 166
Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations 165
Testing the combination of Hartree-Fock exchange and Wilson-Levy correlation for weakly bonded extended systems 165
Stability vs. reactivity: understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods 165
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3 165
FFSiOH: a new force field for silica polymorphs and their hydroxylated surfaces based on periodic B3LYP calculations 164
Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca-10(PO4)(6)(OH)(2) 164
On the Use of Benchmarks for Multiple Properties 162
Neutral vs Zwitterionic Glycine Forms at the Water/Silica Interface: Structure, Energies and Vibrational Features from B3LYP Periodic Simulations 160
Theoretical and Experimental Characterization of Pyrazolato-Based Ni(II) Metal Organic Frameworks 160
Structure-activity relationships of simple molecules adsorbed on MOF materials: in situ experiments vs. theory 159
Structural, electronic, and vibrational properties of solid Sr(OH)(2), calculated with different Hamiltonians 158
Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene 156
Spectroscopic and thermodynamic study of the H-bonding of olefins onto the isolated hydroxyl of amorphous silica 156
Quantum Mechanical Ab Initio Characterization of a Simple Periodic Model of the Silica Surface. 155
IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6,6 155
An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage 154
Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Moller-Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations 154
Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface 153
Role of Calcium Hydroxyapatite in Bioglasses: an Ab-Initio Study 152
Experimental and Quantum Chemical Studies on the Adsorption of Carbon Dioxide on Alkali-Metal-Exchanged ZSM-5 Zeolites 151
H3SiOH and F3SiOH as models for isolated hydroxyl groups of amorphous silica. An ab initio study of the adducts with dihydrogen and carbon monoxide 151
Structure-activity relationships of simple molecules adsorbed on CPO-27-Ni Metal-Organic Framework: in situ experiments vs. theory 151
Interfacing CRYSTAL/AMBER to optimize QM/MM Lennard–Jones parameters for water and to study solvation of TiO2 nanoparticles 151
The unique Raman fingerprint of boron nitride substitution patterns in graphene 150
Entrapping molecules in zeolites nanocavities: A thermodynamic and ab-initio study 149
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree-Fock and B3-LYP study 149
Hydrogarnet defect in chabazite and sodalite zeolites: a periodic Hartree-Fock and B3-LYP 148
Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs 147
Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic Study 147
Vibrational modes of isolated hydroxyls of silica computed ab initio in a cluster approach 145
Application of Metal-Organic Frameworks and Covalent Organic Frameworks as (Photo)Active Material in Hybrid Photovoltaic Technologies 145
Comment on "Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets" 144
Physisorption of aromatic organic contaminants at the surface ofhydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study 144
International Winter School Molecules@Surfaces - Book of Abstracts 144
Cage-like clusters as models for the hydroxyls of silica: ab initio calculation of 1H and 29Si NMR chemical shifts. 143
Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code 141
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method 141
Density functional study of hydrogen-bonded systems: from gas-phase adducts to catalytically relevant systems 141
First principles calculations of the adsorption of NH3 on a periodic model of the silica surface 141
Ab initio calculation of the crystalline structure and IR spectrum of polymers: Nylon 6 polymorphs 139
Interaction of glycine with isolated hydroxyl groups at the silica surface: first principles B3LYP periodic simulation 138
Structure and stability of aluminium trihydroxidesbayerite and gibbsite: a quantum mechanical ab initiostudy with the CRYSTAL06 code. 138
Density functional study of hydrogen-bonded systems: energetic and vibrational features of some gas-phase adducts of hydrogen fluoride 138
Cagelike Clusters as Models for the Isolated Hydroxyls of Silica: Ab Initio B3-LYP Calculations of the Interaction with Ammonia 136
Structure and energetics of SiO2 polymorphs by quantum-mechanical and semiclassical approaches 134
Discovering connections between terahertz vibrations and elasticity underpinning the collective dynamics of the HKUST-1 metal-organic framework 134
Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)(2), Ca(OH)(2) and kaolinite 132
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 132
Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis 130
Totale 18.461
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Categoria #
all - tutte 73.113
article - articoli 0
book - libri 0
conference - conferenze 4.172
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 77.285
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/2020114 0 0 0 0 0 0 0 0 0 0 0 114
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
2024/20254.326 49 264 169 361 923 246 135 319 480 311 500 569
Totale 24.889