CINECA IRIS Institutional Research Information System

CAPPELLI, CHIARA
 Distribuzione geografica
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Continente #
NA - Nord America 8.857
EU - Europa 4.091
AS - Asia 3.690
SA - Sud America 627
AF - Africa 169
OC - Oceania 4
Continente sconosciuto - Info sul continente non disponibili 2
Totale 17.440
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Nazione #
US - Stati Uniti d'America 8.544
PL - Polonia 1.669
SG - Singapore 1.109
CN - Cina 984
IT - Italia 691
HK - Hong Kong 638
BR - Brasile 505
DE - Germania 321
BG - Bulgaria 266
SE - Svezia 260
VN - Vietnam 245
CA - Canada 225
UA - Ucraina 175
GB - Regno Unito 168
TR - Turchia 163
FI - Finlandia 128
FR - Francia 127
IN - India 112
RU - Federazione Russa 103
KR - Corea 86
JP - Giappone 81
CH - Svizzera 72
BD - Bangladesh 51
IQ - Iraq 42
AR - Argentina 35
SA - Arabia Saudita 32
CI - Costa d'Avorio 29
SN - Senegal 28
ZA - Sudafrica 24
MX - Messico 22
PK - Pakistan 21
BE - Belgio 20
NL - Olanda 19
KE - Kenya 18
MA - Marocco 17
VE - Venezuela 17
JM - Giamaica 16
EC - Ecuador 15
UZ - Uzbekistan 13
ES - Italia 12
PY - Paraguay 12
ID - Indonesia 11
TT - Trinidad e Tobago 11
CO - Colombia 10
JO - Giordania 10
NP - Nepal 10
CL - Cile 9
CZ - Repubblica Ceca 9
TN - Tunisia 9
IL - Israele 8
MY - Malesia 8
PE - Perù 8
PH - Filippine 8
UY - Uruguay 8
AE - Emirati Arabi Uniti 7
EG - Egitto 7
KZ - Kazakistan 7
LB - Libano 7
ET - Etiopia 6
GR - Grecia 6
OM - Oman 6
PA - Panama 6
AT - Austria 5
AZ - Azerbaigian 5
BB - Barbados 5
BO - Bolivia 5
HN - Honduras 5
NI - Nicaragua 5
PT - Portogallo 5
BJ - Benin 4
BY - Bielorussia 4
EE - Estonia 4
IE - Irlanda 4
NG - Nigeria 4
PS - Palestinian Territory 4
AL - Albania 3
BH - Bahrain 3
CG - Congo 3
CR - Costa Rica 3
KG - Kirghizistan 3
LT - Lituania 3
LY - Libia 3
PR - Porto Rico 3
AM - Armenia 2
AO - Angola 2
AU - Australia 2
BM - Bermuda 2
BS - Bahamas 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
Totale 17.403
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Città #
Ann Arbor 902
Woodbridge 850
Ashburn 770
Fairfield 759
Hong Kong 628
Singapore 609
Houston 591
Santa Clara 533
Chandler 452
San Jose 356
Dallas 347
Seattle 326
Wilmington 281
Sofia 266
Milan 263
Cambridge 243
Jacksonville 224
Beijing 209
Shanghai 190
Ottawa 181
New York 171
Nanjing 120
Boardman 115
Los Angeles 113
Princeton 103
Lawrence 102
Bremen 98
Hefei 97
Izmir 96
Medford 92
Lauterbourg 91
Seoul 86
Serra 77
Tokyo 69
Bern 68
Des Moines 65
Columbus 60
Munich 56
Ho Chi Minh City 53
The Dalles 48
Nanchang 47
Istanbul 42
Jüchen 42
Buffalo 39
San Diego 39
Hanoi 38
Redondo Beach 38
Dearborn 36
Dong Ket 36
São Paulo 36
Abidjan 29
Dakar 28
Council Bluffs 26
Kunming 26
Boulder 24
Guangzhou 23
Florence 21
Brussels 19
Rome 19
Belo Horizonte 18
Frankfurt am Main 18
Nairobi 18
Changsha 17
Orem 16
Turku 16
Dhaka 15
Hebei 15
Orange 15
Jeddah 14
London 14
Redwood City 14
Rio de Janeiro 14
Scuola 14
Tianjin 14
Amsterdam 13
Baghdad 13
Chicago 13
Norwalk 13
Ogden 13
Shenyang 13
Da Nang 12
Falls Church 12
Helsinki 12
Jiaxing 12
Mumbai 12
Riyadh 12
Toronto 12
Lancaster 11
Manchester 11
San Francisco 11
Tashkent 11
Amman 10
Auburn Hills 10
Indiana 10
Pisa 10
Pune 10
Brasília 9
Johannesburg 9
New Delhi 9
Phoenix 9
Totale 11.892
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Nome #
POLY 606-A Molecular Dynamics Approach to the Supramolecular Structure of Collagen and Related Binding Properties 1.811
An ab-initio study of the magneto-optical rotation of diastereoisomers 246
Modeling, preparation and characterization of new fluorophores for smart polymer composite films 239
Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian 234
Origin invariance in vibrational resonance Raman optical activity 230
Calculation of Molecular Properties in Solution 213
Effective Time-Independent Studies on Resonance Raman Spectroscopy of Trans-stilbene including Duschinsky effect 209
Properties of excited states of molecules in solution described with continuum solvation models 208
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 203
Characterization of Supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations 198
Combining theory and experiment to study the photo-oxidation of polyethylene and polypropylene 197
Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methylcyclopentanone 196
Solvent effects on Raman Optical Activity spectra calculated using the Polarizable Continuum Model 194
Understanding the Structural and Binding Properties of Collagen: a Theoretical Perspective 192
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: the Case of Nicotine 190
Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations 186
Effect of the Environment on Vibrational Infrared and Circular Dichroism Spectra of (S)-Proline 185
How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media 184
The Optical Rotation of Methyloxirane in Aqueous Solution: a Never Ending Story? 183
Conferring Dichroic Properties and Optical Responsiveness to Polyolefins through Organic Chromophores and Metal Nanoparticles 183
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone 181
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 180
Prediction of solvent effects on vibrational absorption intensities and Raman activities in solution within the Polarizable Continuum Model: a study on pushpull molecules 179
Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects 178
Towards the Design of Highly Selective Recognition Sites into Molecular Imprinting Polymers: a Computational Approach 176
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches 176
On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation 172
Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models 169
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 169
Solvent Effects on Vibrational Modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones 168
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 165
Modulation of the Optical Response of Polyethylene Films Containing Luminescent Perylene Chromophores 164
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases 164
Dichroic Properties of Bis-benzoxazolyl-stilbene and Bis-benzoxazolyl-thiophene Dispersed into Oriented Polyethylene Films: a Combined Experimental and Density Functional Theory Approach 163
NACYLUREA COMPOUNDS FOR PREPARING POLYURETHANES 162
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 162
Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of pushpull phenylpolyenes in solution 161
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 161
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach 161
MP2 second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene 160
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore 159
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol 158
Nonequilibrium formulation of infrared frequencies and intensities in solution: analytical evaluation within the Polarizable Continuum Model 158
Continuum solvation approaches to vibrational properties 157
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model 156
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 155
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)] 153
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes 152
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane 152
On the calculation of infrared intensities in solution within the Polarizable Continuum Model 151
Multireference Perturbation CI methods for solvated systems described within the polarizable continuum model 151
Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory 150
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 150
Density functional and electron correlated study of five linear birefringences - Kerr, Cotton-Mouton, Buckingham, Jones and Magneto-electric - in gaseous benzene 149
Duschinsky, Herzberg-Teller and Electronic Resonance Interferential Effects in the Resonance Raman Spectra and excitation profiles of Pyrene 149
Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model 148
Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase 148
Modeling Solvent Effects on Chiroptical Properties 146
The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2 143
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 142
Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model 141
Molecular properties in solution described with a continuum solvation model 138
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 138
Understanding the Accelerating Effect of - Caprolactam on the Formation of Urethane Linkages 137
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes, in Quantum Biochemistry 137
The Time-Independent Approach to Vibrational Spectroscopies 137
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies 137
Composti particolarmente catalizzatori di poliuretani 136
Modulation of the Superstructure and Response of Macromolecules through Molecular Interactions and Nanodispersion 136
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian 136
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case 134
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments 133
Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments 131
Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model 131
Errata: On the calculation of infrared intensities in solution within the Polarizable Continuum Model 130
Theoretical approach to the calculation of vibrational Raman spectra in solution within the Polarizable Continuum Model 130
Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol 130
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids 128
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 128
Strain-Induced Plasmon Confinement in Polycrystalline Graphene 126
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 125
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol 124
Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study 123
The Cotton--Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution 122
Second-order Møller Plesset second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene 121
Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach 121
Two-dimensional infrared spectroscopy of Glycine-Alanine-Methylamide 121
Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory. 120
David Bishop approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules 119
Towards an accurate modeling of optical rotation for solvated systems: anharmonic vibrational contributions coupled to the polarizable continuum model 110
null 107
Modeling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models 107
The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study 103
Modification and photostabilization of low density polyethylene film by photodecomposition of various diazo-compounds and methyl azidocarboxylate 102
Solvent effects on trans/gauche conformational equilibria of substituted Chloroethanes: a Polarizable Continuum Model study 101
Electronic and vibrational dynamic solvent effects on Raman spectra 99
Modulation of the Superstructure and Response of Macromolecules Through Molecular Interactions and Nanodispersion 95
A Gauge Invariant Multiscale Approach to Magnetic Spectroscopies in Condensed Phase: General Three-Layer Model, Computational Implementation and Pilot Applications 94
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 91
Totale 16.949
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Categoria #
all - tutte 43.819
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 43.819
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2020/2021146 0 0 0 0 0 0 0 0 0 0 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
2025/20262.792 186 440 352 145 295 289 485 95 125 289 91 0
Totale 17.506