CINECA IRIS Institutional Research Information System

CAPPELLI, CHIARA
 Distribuzione geografica
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Continente #
NA - Nord America 7.421
EU - Europa 3.717
AS - Asia 1.723
SA - Sud America 284
AF - Africa 75
Continente sconosciuto - Info sul continente non disponibili 2
OC - Oceania 1
Totale 13.223
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Nazione #
US - Stati Uniti d'America 7.219
PL - Polonia 1.663
CN - Cina 726
IT - Italia 661
SG - Singapore 519
BG - Bulgaria 264
DE - Germania 264
SE - Svezia 255
BR - Brasile 251
CA - Canada 193
HK - Hong Kong 190
UA - Ucraina 166
TR - Turchia 137
FI - Finlandia 103
GB - Regno Unito 97
RU - Federazione Russa 96
VN - Vietnam 85
CH - Svizzera 71
CI - Costa d'Avorio 27
SN - Senegal 24
BE - Belgio 19
AR - Argentina 15
FR - Francia 15
IN - India 13
JP - Giappone 12
NL - Olanda 9
GR - Grecia 6
PK - Pakistan 5
UZ - Uzbekistan 5
BJ - Benin 4
CZ - Repubblica Ceca 4
EC - Ecuador 4
IQ - Iraq 4
KZ - Kazakistan 4
MA - Marocco 4
NG - Nigeria 4
PE - Perù 4
TN - Tunisia 4
ZA - Sudafrica 4
CO - Colombia 3
EE - Estonia 3
IL - Israele 3
PA - Panama 3
PT - Portogallo 3
VE - Venezuela 3
AT - Austria 2
BO - Bolivia 2
DK - Danimarca 2
ES - Italia 2
JM - Giamaica 2
JO - Giordania 2
KE - Kenya 2
LB - Libano 2
LV - Lettonia 2
MX - Messico 2
MY - Malesia 2
NI - Nicaragua 2
NO - Norvegia 2
NP - Nepal 2
OM - Oman 2
SK - Slovacchia (Repubblica Slovacca) 2
A2 - ???statistics.table.value.countryCode.A2??? 1
AE - Emirati Arabi Uniti 1
AL - Albania 1
AU - Australia 1
AZ - Azerbaigian 1
BD - Bangladesh 1
BN - Brunei Darussalam 1
CL - Cile 1
CY - Cipro 1
DZ - Algeria 1
EG - Egitto 1
EU - Europa 1
HR - Croazia 1
HU - Ungheria 1
IE - Irlanda 1
IR - Iran 1
KG - Kirghizistan 1
KH - Cambogia 1
MK - Macedonia 1
PH - Filippine 1
RO - Romania 1
SA - Arabia Saudita 1
UY - Uruguay 1
Totale 13.223
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Città #
Ann Arbor 902
Woodbridge 849
Fairfield 759
Ashburn 646
Houston 591
Santa Clara 529
Chandler 452
Seattle 323
Wilmington 281
Sofia 264
Milan 258
Cambridge 242
Singapore 237
Jacksonville 223
Shanghai 189
Hong Kong 186
Ottawa 181
Beijing 159
New York 159
Nanjing 120
Boardman 115
Princeton 103
Lawrence 102
Bremen 98
Izmir 95
Medford 92
Serra 76
Bern 68
Des Moines 65
Nanchang 47
Jüchen 42
San Diego 39
The Dalles 38
Dearborn 36
Dong Ket 36
Istanbul 36
Abidjan 27
Los Angeles 26
Kunming 25
Boulder 24
Dakar 24
Council Bluffs 22
Brussels 19
Florence 19
Hefei 18
Rome 18
São Paulo 18
Guangzhou 17
Frankfurt am Main 16
Changsha 15
Hebei 15
Orange 15
Redwood City 14
Scuola 14
Norwalk 13
Ogden 13
Shenyang 13
Tianjin 13
Belo Horizonte 12
Falls Church 12
Jiaxing 12
Lancaster 11
Auburn Hills 10
Indiana 10
London 8
Rio de Janeiro 8
Washington 8
Alessandria 7
Brasília 7
Fuzhou 7
Pisa 7
Pune 7
San Francisco 7
Toronto 7
Amsterdam 6
Munich 6
Verona 6
Auburn 5
Chicago 5
Goiânia 5
Quanzhou 5
Tappahannock 5
Tokyo 5
Berlin 4
Central District 4
Cotonou 4
Curitiba 4
Düsseldorf 4
Edinburgh 4
Ferrara 4
Grafing 4
Jinan 4
Lagos 4
Lanzhou 4
Phoenix 4
Riomaggiore 4
Sacile 4
San Giuliano Terme 4
Tashkent 4
Trieste 4
Totale 9.292
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Nome #
POLY 606-A Molecular Dynamics Approach to the Supramolecular Structure of Collagen and Related Binding Properties 1.777
An ab-initio study of the magneto-optical rotation of diastereoisomers 208
Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian 191
Modeling, preparation and characterization of new fluorophores for smart polymer composite films 180
Origin invariance in vibrational resonance Raman optical activity 169
Combining theory and experiment to study the photo-oxidation of polyethylene and polypropylene 166
Properties of excited states of molecules in solution described with continuum solvation models 162
Characterization of Supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations 157
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 156
Solvent effects on Raman Optical Activity spectra calculated using the Polarizable Continuum Model 154
Calculation of Molecular Properties in Solution 153
Understanding the Structural and Binding Properties of Collagen: a Theoretical Perspective 152
Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methylcyclopentanone 149
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: the Case of Nicotine 145
Effect of the Environment on Vibrational Infrared and Circular Dichroism Spectra of (S)-Proline 144
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone 143
Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects 142
Conferring Dichroic Properties and Optical Responsiveness to Polyolefins through Organic Chromophores and Metal Nanoparticles 142
Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models 136
Effective Time-Independent Studies on Resonance Raman Spectroscopy of Trans-stilbene including Duschinsky effect 136
The Optical Rotation of Methyloxirane in Aqueous Solution: a Never Ending Story? 136
Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations 135
How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media 132
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 132
On the calculation of infrared intensities in solution within the Polarizable Continuum Model 130
Solvent Effects on Vibrational Modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones 130
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 129
Prediction of solvent effects on vibrational absorption intensities and Raman activities in solution within the Polarizable Continuum Model: a study on pushpull molecules 128
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach 127
Modulation of the Optical Response of Polyethylene Films Containing Luminescent Perylene Chromophores 126
Towards the Design of Highly Selective Recognition Sites into Molecular Imprinting Polymers: a Computational Approach 123
Continuum solvation approaches to vibrational properties 122
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes 122
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol 121
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 121
Nonequilibrium formulation of infrared frequencies and intensities in solution: analytical evaluation within the Polarizable Continuum Model 120
Dichroic Properties of Bis-benzoxazolyl-stilbene and Bis-benzoxazolyl-thiophene Dispersed into Oriented Polyethylene Films: a Combined Experimental and Density Functional Theory Approach 119
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 119
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 118
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 118
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches 118
MP2 second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene 117
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore 115
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases 115
On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation 114
The Time-Independent Approach to Vibrational Spectroscopies 114
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)] 114
NACYLUREA COMPOUNDS FOR PREPARING POLYURETHANES 112
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case 112
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model 111
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian 111
The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2 111
Multireference Perturbation CI methods for solvated systems described within the polarizable continuum model 110
Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model 108
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane 108
Modeling Solvent Effects on Chiroptical Properties 107
null 107
Density functional and electron correlated study of five linear birefringences - Kerr, Cotton-Mouton, Buckingham, Jones and Magneto-electric - in gaseous benzene 105
Composti particolarmente catalizzatori di poliuretani 105
Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of pushpull phenylpolyenes in solution 105
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 105
Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory 104
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 101
Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model 100
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments 100
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 99
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids 98
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 98
Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments 97
Duschinsky, Herzberg-Teller and Electronic Resonance Interferential Effects in the Resonance Raman Spectra and excitation profiles of Pyrene 96
The Cotton--Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution 95
Understanding the Accelerating Effect of - Caprolactam on the Formation of Urethane Linkages 94
Theoretical approach to the calculation of vibrational Raman spectra in solution within the Polarizable Continuum Model 94
Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory. 93
Two-dimensional infrared spectroscopy of Glycine-Alanine-Methylamide 91
null 91
Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol 89
Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model 88
Second-order Møller Plesset second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene 87
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes, in Quantum Biochemistry 87
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies 86
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol 86
Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study 86
Modulation of the Superstructure and Response of Macromolecules through Molecular Interactions and Nanodispersion 85
Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase 84
Modification and photostabilization of low density polyethylene film by photodecomposition of various diazo-compounds and methyl azidocarboxylate 82
Solvent effects on trans/gauche conformational equilibria of substituted Chloroethanes: a Polarizable Continuum Model study 82
David Bishop approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules 81
Molecular properties in solution described with a continuum solvation model 81
Electronic and vibrational dynamic solvent effects on Raman spectra 80
Towards an accurate modeling of optical rotation for solvated systems: anharmonic vibrational contributions coupled to the polarizable continuum model 79
Errata: On the calculation of infrared intensities in solution within the Polarizable Continuum Model 78
Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach 75
null 75
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 74
The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study 73
Modeling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models 66
Modulation of the Superstructure and Response of Macromolecules Through Molecular Interactions and Nanodispersion 65
The Cotton-Mouton effect of gaseous N₂, CO, CO₂, OCS and CS₂: a Density Functional approach to high-order mixed electric and magnetic properties 62
null 61
Totale 12.937
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Categoria #
all - tutte 33.459
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 33.459
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/2020173 0 0 0 0 0 0 0 0 0 0 143 30
2020/2021737 78 36 74 30 88 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
2024/20252.385 7 143 21 177 408 339 259 158 371 398 104 0
Totale 13.289