CINECA IRIS Institutional Research Information System

CIVALLERI, Bartolomeo
 Distribuzione geografica
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Continente #
NA - Nord America 11939
EU - Europa 4639
AS - Asia 1635
SA - Sud America 40
AF - Africa 32
OC - Oceania 12
Continente sconosciuto - Info sul continente non disponibili 11
Totale 18308
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Nazione #
US - Stati Uniti d'America 11870
CN - Cina 1054
IT - Italia 1001
DE - Germania 651
IE - Irlanda 585
UA - Ucraina 444
SE - Svezia 432
FR - Francia 351
FI - Finlandia 301
KR - Corea 212
GB - Regno Unito 193
VN - Vietnam 185
PL - Polonia 172
DK - Danimarca 152
BE - Belgio 107
NL - Olanda 73
CA - Canada 56
IN - India 48
JP - Giappone 42
RU - Federazione Russa 35
GR - Grecia 27
BR - Brasile 24
AT - Austria 23
PT - Portogallo 23
ES - Italia 15
NO - Norvegia 15
CH - Svizzera 13
HK - Hong Kong 13
MX - Messico 13
PH - Filippine 13
AU - Australia 11
EU - Europa 11
IR - Iran 10
RO - Romania 10
TR - Turchia 10
SG - Singapore 8
AR - Argentina 6
CL - Cile 6
TW - Taiwan 6
DZ - Algeria 5
EG - Egitto 5
MY - Malesia 5
PK - Pakistan 5
TH - Thailandia 5
ID - Indonesia 4
SN - Senegal 4
ZA - Sudafrica 4
BF - Burkina Faso 3
BW - Botswana 3
CO - Colombia 3
LT - Lituania 3
QA - Qatar 3
BG - Bulgaria 2
BY - Bielorussia 2
CZ - Repubblica Ceca 2
ET - Etiopia 2
RS - Serbia 2
SA - Arabia Saudita 2
SD - Sudan 2
AE - Emirati Arabi Uniti 1
BA - Bosnia-Erzegovina 1
BD - Bangladesh 1
CI - Costa d'Avorio 1
GH - Ghana 1
HR - Croazia 1
IQ - Iraq 1
KZ - Kazakistan 1
LB - Libano 1
LU - Lussemburgo 1
LV - Lettonia 1
MA - Marocco 1
NG - Nigeria 1
NP - Nepal 1
NZ - Nuova Zelanda 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 18308
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Città #
Ann Arbor 4732
Chandler 829
Beijing 757
Wilmington 679
Fairfield 626
Houston 626
Dublin 584
Ashburn 450
Torino 387
Woodbridge 370
Dearborn 287
Jacksonville 277
Seattle 254
Fremont 235
Villeurbanne 195
Cambridge 194
Princeton 190
Pisa 171
Warsaw 162
Medford 156
Nyköping 142
Dong Ket 120
Munich 116
Boston 106
Buffalo 102
Redwood City 102
Brussels 85
Frankfurt am Main 76
Hangzhou 59
Milan 59
San Diego 54
Norwalk 47
Guangzhou 40
Boardman 36
Verona 33
Toronto 28
Falls Church 26
Hefei 25
Turin 22
Vienna 22
Nanjing 20
Dallas 19
Kunming 17
Palaiseau 16
Phoenix 16
Zhengzhou 16
Mountain View 15
London 14
Düsseldorf 13
Helsinki 13
Lachine 13
Seoul 13
Shanghai 13
Athens 12
Bologna 11
Oslo 11
Paris 11
Scuola 11
Chengdu 10
Ghent 10
Des Moines 9
Groningen 9
Philadelphia 9
Rome 9
Jinan 8
Montréal 8
Padova 8
San Mateo 8
Tulsa 8
Central District 7
Grafing 7
Hebei 7
Tokyo 7
Chongqing 6
Los Angeles 6
Napoli 6
Oxford 6
Wuhan 6
Baotou 5
Barcelona 5
Berlin 5
Fuzhou 5
Guiyang 5
Moscow 5
Parma 5
Quzhou 5
Saint Petersburg 5
San Donato Milanese 5
San Mauro Torinese 5
Singapore 5
Acqui Terme 4
Bloomsbury 4
Busalla 4
Como 4
Dudenhofen 4
Duncan 4
Genoa 4
Jakarta 4
Leuven 4
Modena 4
Totale 13969
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Nome #
Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization 356
Thermodynamic modelling of Mg(BH4)2 310
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids 305
Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term 226
Carbon Dioxide Adsorption in Amine-Functionalized Mixed-Ligand Metal-Organic Frameworks of UiO-66 Topology 222
Hydrogen storage of Mg–Zn mixed metal borohydrides 214
CRYSTAL17 213
Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene 213
Investigation on the Decomposition Enthalpy of Novel Mixed Mg(1–x)Znx(BH4)2Borohydrides by Means of Periodic DFT Calculations 211
Oxalyl Dihydrazide Polymorphism: a Periodic Dispersion-Corrected DFT and MP2 Investigation. 210
Metal–Organic Frameworks and Hybrid Materials: From Fundamentals to Applications 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 199
Theoretical and experimental study on Mg(BH4) 2-Zn(BH4)2 mixed borohydrides 196
CRYSTAL14 191
Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni 188
Design and Characterization of MOFs (Metal-Organic Frameworks) for Innovative Applications 183
AB-INITIO QM STUDY ON HYDROXYAPATITE (001) AND (100) SURFACES 179
Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry 172
Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic Framework 170
CRYSTAL09 168
A periodic ab initio study of the structure and relative stability of silica polymorphs 167
H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach 167
High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion 164
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: The case of urea 162
A computational multiscale strategy to the study of amorphous materials 160
A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code 159
A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case 157
Double-hybrid density-functional theory applied to molecular crystals 155
An ab initio parametrized interatomic force field for hydroxyapatite 153
Ab initio QM study of hydroxyapatite (001) and (100) surfaces 153
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 151
Ab initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites 150
Fundamental Aspects of H2S Adsorption on CPO-27-Ni 149
Ab initio modeling of layered materials with the CRYSTAL code: an overview 148
H2 storage in isostructural UiO-67 and UiO-66 MOFs 148
Cation selectivity in alkali-exchanged chabazite: An ab initio periodic study 147
Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface 147
Theoretical Study of Molecular Hydrogen Adsorption in Mg-Exchanged Chabazite 146
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals 146
Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations 145
Range-separated double-hybrid density-functional theory applied to periodic systems 145
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals 144
On the Use of Benchmarks for Multiple Properties 144
Neutral vs Zwitterionic Glycine Forms at the Water/Silica Interface: Structure, Energies and Vibrational Features from B3LYP Periodic Simulations 143
Adducts of alkali-metal ions with the C equivalent to C triple bond: an experimental and ab initio study 142
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 142
Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca-10(PO4)(6)(OH)(2) 141
Disclosing the complex structure of UiO-66 Metal Organic Framework: a synergic combination of experiment and theory 138
Quantum-mechanical condensed matter simulations with CRYSTAL 138
Effect of Benzoic Acid as a Modulator in the Structure of UiO-66: An Experimental and Computational Study 137
Testing the combination of Hartree-Fock exchange and Wilson-Levy correlation for weakly bonded extended systems 137
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 136
Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites 136
Experimental and Quantum Chemical Studies on the Adsorption of Carbon Dioxide on Alkali-Metal-Exchanged ZSM-5 Zeolites 135
FFSiOH: a new force field for silica polymorphs and their hydroxylated surfaces based on periodic B3LYP calculations 135
Spectroscopic and thermodynamic study of the H-bonding of olefins onto the isolated hydroxyl of amorphous silica 135
Structural, electronic, and vibrational properties of solid Sr(OH)(2), calculated with different Hamiltonians 134
IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6,6 134
Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface 133
Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene 133
Structure-activity relationships of simple molecules adsorbed on MOF materials: in situ experiments vs. theory 132
Entrapping molecules in zeolites nanocavities: A thermodynamic and ab-initio study 131
Role of Calcium Hydroxyapatite in Bioglasses: an Ab-Initio Study 131
Theoretical and Experimental Characterization of Pyrazolato-Based Ni(II) Metal Organic Frameworks 130
H3SiOH and F3SiOH as models for isolated hydroxyl groups of amorphous silica. An ab initio study of the adducts with dihydrogen and carbon monoxide 129
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree-Fock and B3-LYP study 129
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect 129
First principles calculations of the adsorption of NH3 on a periodic model of the silica surface 129
Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic Study 129
Quantum Mechanical Ab Initio Characterization of a Simple Periodic Model of the Silica Surface. 127
Vibrational modes of isolated hydroxyls of silica computed ab initio in a cluster approach 127
Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Moller-Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations 127
Hydrogarnet defect in chabazite and sodalite zeolites: a periodic Hartree-Fock and B3-LYP 126
Understanding and Controlling the Dielectric Response of Metal–Organic Frameworks 126
Interaction of glycine with isolated hydroxyl groups at the silica surface: first principles B3LYP periodic simulation 124
Physisorption of aromatic organic contaminants at the surface ofhydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study 124
Structure-activity relationships of simple molecules adsorbed on CPO-27-Ni Metal-Organic Framework: in situ experiments vs. theory 123
Density functional study of hydrogen-bonded systems: from gas-phase adducts to catalytically relevant systems 123
Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs 120
Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)(2), Ca(OH)(2) and kaolinite 120
Interfacing CRYSTAL/AMBER to optimize QM/MM Lennard–Jones parameters for water and to study solvation of TiO2 nanoparticles 120
Cagelike Clusters as Models for the Isolated Hydroxyls of Silica: Ab Initio B3-LYP Calculations of the Interaction with Ammonia 119
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 119
Stability vs. reactivity: understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods 119
International Winter School Molecules@Surfaces - Book of Abstracts 118
Cage-like clusters as models for the hydroxyls of silica: ab initio calculation of 1H and 29Si NMR chemical shifts. 118
Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code 116
Comment on "Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets" 116
Density functional study of hydrogen-bonded systems: energetic and vibrational features of some gas-phase adducts of hydrogen fluoride 116
Structure and energetics of SiO2 polymorphs by quantum-mechanical and semiclassical approaches 115
The unique Raman fingerprint of boron nitride substitution patterns in graphene 114
Ab initio calculation of the crystalline structure and IR spectrum of polymers: Nylon 6 polymorphs 114
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method 112
Structure and stability of aluminium trihydroxidesbayerite and gibbsite: a quantum mechanical ab initiostudy with the CRYSTAL06 code. 108
Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy) 107
Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework 106
Isoreticular zirconium-based metal-organic frameworks: Discovering mechanical trends and elastic anomalies controlling chemical structure stability 105
Discovering connections between terahertz vibrations and elasticity underpinning the collective dynamics of the HKUST-1 metal-organic framework 103
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3 100
Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis 97
Totale 14946
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Categoria #
all - tutte 32194
article - articoli 0
book - libri 0
conference - conferenze 1985
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 34179
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2017/201839 0000 00 00 00039
2018/20191210 21335332 2485 35160 47118430172
2019/20202842 117118173328 251445 323177 233207356114
2020/20212304 16711313673 132129 27688 198196140656
2021/20225418 550446490677 478455 529472 363157372429
2022/20232708 30419163281 245688 310166 277381450
Totale 18887