CINECA IRIS Institutional Research Information System

CAPPELLI, CHIARA
 Distribuzione geografica
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Continente #
NA - Nord America 8.360
EU - Europa 3.931
AS - Asia 3.313
SA - Sud America 592
AF - Africa 153
OC - Oceania 4
Continente sconosciuto - Info sul continente non disponibili 2
Totale 16.355
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Nazione #
US - Stati Uniti d'America 8.058
PL - Polonia 1.668
SG - Singapore 984
CN - Cina 959
IT - Italia 674
HK - Hong Kong 633
BR - Brasile 488
DE - Germania 316
BG - Bulgaria 266
SE - Svezia 260
CA - Canada 221
UA - Ucraina 175
TR - Turchia 160
GB - Regno Unito 159
FI - Finlandia 120
VN - Vietnam 117
RU - Federazione Russa 100
IN - India 95
KR - Corea 86
CH - Svizzera 71
JP - Giappone 51
BD - Bangladesh 41
IQ - Iraq 34
AR - Argentina 31
CI - Costa d'Avorio 29
SA - Arabia Saudita 29
SN - Senegal 27
FR - Francia 21
ZA - Sudafrica 21
BE - Belgio 20
MX - Messico 18
PK - Pakistan 18
KE - Kenya 16
EC - Ecuador 15
JM - Giamaica 15
NL - Olanda 14
VE - Venezuela 14
MA - Marocco 13
UZ - Uzbekistan 12
ES - Italia 10
NP - Nepal 10
PY - Paraguay 10
TT - Trinidad e Tobago 10
CZ - Repubblica Ceca 9
ID - Indonesia 9
JO - Giordania 9
CO - Colombia 8
IL - Israele 8
UY - Uruguay 8
KZ - Kazakistan 7
PE - Perù 7
TN - Tunisia 7
AE - Emirati Arabi Uniti 6
EG - Egitto 6
GR - Grecia 6
LB - Libano 6
PA - Panama 6
AZ - Azerbaigian 5
BB - Barbados 5
CL - Cile 5
HN - Honduras 5
MY - Malesia 5
OM - Oman 5
PT - Portogallo 5
BJ - Benin 4
BO - Bolivia 4
BY - Bielorussia 4
ET - Etiopia 4
IE - Irlanda 4
NG - Nigeria 4
NI - Nicaragua 4
AL - Albania 3
AT - Austria 3
CR - Costa Rica 3
EE - Estonia 3
KG - Kirghizistan 3
LT - Lituania 3
LY - Libia 3
PH - Filippine 3
PR - Porto Rico 3
AM - Armenia 2
AO - Angola 2
AU - Australia 2
BH - Bahrain 2
BM - Bermuda 2
BS - Bahamas 2
CG - Congo 2
CM - Camerun 2
CY - Cipro 2
DK - Danimarca 2
DO - Repubblica Dominicana 2
DZ - Algeria 2
FJ - Figi 2
GD - Grenada 2
GT - Guatemala 2
GY - Guiana 2
IR - Iran 2
LV - Lettonia 2
MD - Moldavia 2
NO - Norvegia 2
Totale 16.321
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Città #
Ann Arbor 902
Woodbridge 850
Fairfield 759
Ashburn 729
Hong Kong 625
Houston 591
Santa Clara 530
Singapore 521
Chandler 452
Dallas 347
Seattle 326
Wilmington 281
Sofia 266
Milan 259
Cambridge 242
Jacksonville 224
Beijing 207
Shanghai 190
Ottawa 181
New York 169
Nanjing 120
Boardman 115
Los Angeles 113
Princeton 103
Lawrence 102
Bremen 98
Hefei 97
Izmir 96
Medford 92
Seoul 86
Serra 77
Bern 68
Des Moines 65
Columbus 60
Munich 56
Nanchang 47
The Dalles 47
Jüchen 42
Istanbul 40
Buffalo 39
San Diego 39
Tokyo 39
Redondo Beach 38
Dearborn 36
Dong Ket 36
São Paulo 35
Abidjan 29
Dakar 27
Council Bluffs 26
Kunming 26
Boulder 24
Guangzhou 23
Brussels 19
Florence 19
Rome 19
Belo Horizonte 18
Changsha 17
Frankfurt am Main 17
Nairobi 16
Turku 16
Hebei 15
Orange 15
Dhaka 14
London 14
Redwood City 14
Rio de Janeiro 14
Scuola 14
Tianjin 14
Chicago 13
Jeddah 13
Norwalk 13
Ogden 13
Shenyang 13
Falls Church 12
Jiaxing 12
San Jose 12
Lancaster 11
San Francisco 11
Toronto 11
Auburn Hills 10
Baghdad 10
Indiana 10
Pune 10
Riyadh 10
Tashkent 10
Amman 9
Mumbai 9
Amsterdam 8
Brasília 8
Goiânia 8
Hanoi 8
Ho Chi Minh City 8
Pisa 8
Washington 8
Alessandria 7
Cape Town 7
Curitiba 7
Fuzhou 7
Johannesburg 7
New Delhi 7
Totale 11.157
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Nome #
POLY 606-A Molecular Dynamics Approach to the Supramolecular Structure of Collagen and Related Binding Properties 1.800
An ab-initio study of the magneto-optical rotation of diastereoisomers 234
Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian 225
Modeling, preparation and characterization of new fluorophores for smart polymer composite films 222
Origin invariance in vibrational resonance Raman optical activity 205
Calculation of Molecular Properties in Solution 194
Properties of excited states of molecules in solution described with continuum solvation models 193
Combining theory and experiment to study the photo-oxidation of polyethylene and polypropylene 191
Characterization of Supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations 190
Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methylcyclopentanone 188
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 186
Effective Time-Independent Studies on Resonance Raman Spectroscopy of Trans-stilbene including Duschinsky effect 183
Solvent effects on Raman Optical Activity spectra calculated using the Polarizable Continuum Model 182
Understanding the Structural and Binding Properties of Collagen: a Theoretical Perspective 181
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: the Case of Nicotine 177
Effect of the Environment on Vibrational Infrared and Circular Dichroism Spectra of (S)-Proline 176
Conferring Dichroic Properties and Optical Responsiveness to Polyolefins through Organic Chromophores and Metal Nanoparticles 176
Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects 174
The Optical Rotation of Methyloxirane in Aqueous Solution: a Never Ending Story? 174
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone 174
Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations 173
How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media 173
Towards the Design of Highly Selective Recognition Sites into Molecular Imprinting Polymers: a Computational Approach 172
On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation 169
Prediction of solvent effects on vibrational absorption intensities and Raman activities in solution within the Polarizable Continuum Model: a study on pushpull molecules 168
A Robust and Effective Time-Independent Route to the Calculation of Resonance Raman Spectra of Large Molecules in Condensed Phases with the Inclusion of Duschinsky, Herzberg–Teller, Anharmonic, and Environmental Effects 168
Solvent Effects on Vibrational Modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones 164
Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models 161
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 160
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 157
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach 157
Modulation of the Optical Response of Polyethylene Films Containing Luminescent Perylene Chromophores 155
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases 154
Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of pushpull phenylpolyenes in solution 152
NACYLUREA COMPOUNDS FOR PREPARING POLYURETHANES 152
Dichroic Properties of Bis-benzoxazolyl-stilbene and Bis-benzoxazolyl-thiophene Dispersed into Oriented Polyethylene Films: a Combined Experimental and Density Functional Theory Approach 152
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches 152
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 151
MP2 second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene 148
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol 148
Erratum: “Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones and magnetoelectric—in gaseous benzene” J. Chem. Phys. 121, 8814 2004; “Density-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase” J. Chem. Phys. 122, 234314 2005; and “A computational study of some electric and magnetic properties of gaseous BF3 and BCl3” J. Chem. Phys. 123, 114307 2005 148
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 148
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore 148
Continuum solvation approaches to vibrational properties 147
Erratum: “Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects” [J. Chem. Phys. 135, 104505 (2011)] 147
Nonequilibrium formulation of infrared frequencies and intensities in solution: analytical evaluation within the Polarizable Continuum Model 147
On the calculation of infrared intensities in solution within the Polarizable Continuum Model 146
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes 145
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model 142
Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model 141
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane 140
Multireference Perturbation CI methods for solvated systems described within the polarizable continuum model 138
The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2 137
Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory 136
A Combination of Transient 2D-IR Experiments and ab initio Computations Sheds Light on the Formation of the Charge-Transfer State in Photoexcited Carbonyl Carotenoids 136
Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model 135
Modeling Solvent Effects on Chiroptical Properties 135
Density functional and electron correlated study of five linear birefringences - Kerr, Cotton-Mouton, Buckingham, Jones and Magneto-electric - in gaseous benzene 134
Molecular properties in solution described with a continuum solvation model 131
Vibrational circular dichroism within the polarizable continuum model: a theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution 131
Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach 131
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case 131
Duschinsky, Herzberg-Teller and Electronic Resonance Interferential Effects in the Resonance Raman Spectra and excitation profiles of Pyrene 130
Composti particolarmente catalizzatori di poliuretani 128
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian 128
The Time-Independent Approach to Vibrational Spectroscopies 127
Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol 125
Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase 125
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies 124
Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model 124
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes, in Quantum Biochemistry 123
Errata: On the calculation of infrared intensities in solution within the Polarizable Continuum Model 122
Theoretical approach to the calculation of vibrational Raman spectra in solution within the Polarizable Continuum Model 121
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments 121
Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments 120
Modulation of the Superstructure and Response of Macromolecules through Molecular Interactions and Nanodispersion 119
The Cotton-Mouton effect of gaseous N2, CO, CO2, N2O, OCS and CS2: a Density Functional approach to high-order mixed electric and magnetic properties 119
Understanding the Accelerating Effect of - Caprolactam on the Formation of Urethane Linkages 116
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids 116
Second-order Moller-Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene RID E-4986-2010 RID E-7737-2010 RID A-6198-2012 RID A-1614-2009 115
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol 115
Two-dimensional infrared spectroscopy of Glycine-Alanine-Methylamide 113
Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory. 113
Second-order Møller Plesset second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene 112
Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach 112
Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study 112
The Cotton--Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution 109
Strain-Induced Plasmon Confinement in Polycrystalline Graphene 108
David Bishop approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules 107
null 107
Modeling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models 99
Towards an accurate modeling of optical rotation for solvated systems: anharmonic vibrational contributions coupled to the polarizable continuum model 97
Modification and photostabilization of low density polyethylene film by photodecomposition of various diazo-compounds and methyl azidocarboxylate 97
Electronic and vibrational dynamic solvent effects on Raman spectra 96
The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study 95
Solvent effects on trans/gauche conformational equilibria of substituted Chloroethanes: a Polarizable Continuum Model study 92
null 91
The Cotton-Mouton effect of gaseous N₂, CO, CO₂, OCS and CS₂: a Density Functional approach to high-order mixed electric and magnetic properties 86
Modulation of the Superstructure and Response of Macromolecules Through Molecular Interactions and Nanodispersion 85
A Gauge Invariant Multiscale Approach to Magnetic Spectroscopies in Condensed Phase: General Three-Layer Model, Computational Implementation and Pilot Applications 82
Totale 15.916
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Categoria #
all - tutte 41.165
article - articoli 0
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 41.165
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2020/2021431 0 0 0 0 0 53 47 83 61 41 37 109
2021/20221.009 9 58 35 50 199 163 22 52 66 12 38 305
2022/20231.188 148 76 38 213 139 193 1 98 198 3 69 12
2023/20242.650 171 117 119 63 162 155 26 41 11 1.677 18 90
2024/20253.810 7 143 21 177 408 339 259 158 371 398 310 1.219
2025/20261.707 186 440 352 145 295 289 0 0 0 0 0 0
Totale 16.421