CINECA IRIS Institutional Research Information System

CAPPELLI, CHIARA
 Distribuzione geografica
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Continente #
NA - Nord America 9.535
EU - Europa 4.196
AS - Asia 3.703
SA - Sud America 648
AF - Africa 169
Continente sconosciuto - Info sul continente non disponibili 68
OC - Oceania 4
Totale 18.323
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Nazione #
US - Stati Uniti d'America 9.182
PL - Polonia 1.669
SG - Singapore 1.115
CN - Cina 986
IT - Italia 789
HK - Hong Kong 639
BR - Brasile 522
DE - Germania 321
BG - Bulgaria 267
SE - Svezia 261
VN - Vietnam 245
CA - Canada 244
UA - Ucraina 175
GB - Regno Unito 170
TR - Turchia 164
FI - Finlandia 128
FR - Francia 127
IN - India 112
RU - Federazione Russa 103
KR - Corea 86
JP - Giappone 81
CH - Svizzera 72
BD - Bangladesh 53
IQ - Iraq 42
AR - Argentina 36
SA - Arabia Saudita 32
CI - Costa d'Avorio 29
SN - Senegal 28
ZA - Sudafrica 24
MX - Messico 23
JM - Giamaica 22
PK - Pakistan 21
BE - Belgio 20
NL - Olanda 20
KE - Kenya 18
VE - Venezuela 18
MA - Marocco 17
EC - Ecuador 16
ES - Italia 13
UZ - Uzbekistan 13
PY - Paraguay 12
ID - Indonesia 11
NP - Nepal 11
TT - Trinidad e Tobago 11
CO - Colombia 10
JO - Giordania 10
CL - Cile 9
CZ - Repubblica Ceca 9
TN - Tunisia 9
CR - Costa Rica 8
IL - Israele 8
MY - Malesia 8
NI - Nicaragua 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
HN - Honduras 6
OM - Oman 6
PA - Panama 6
AT - Austria 5
AZ - Azerbaigian 5
BB - Barbados 5
BO - Bolivia 5
GT - Guatemala 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
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
GY - Guiana 2
IR - Iran 2
LV - Lettonia 2
MD - Moldavia 2
Totale 18.216
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Città #
Ann Arbor 902
Ashburn 884
Woodbridge 851
Fairfield 759
Hong Kong 629
Singapore 612
Houston 598
Santa Clara 538
Chandler 452
San Jose 366
Dallas 354
Seattle 326
Wilmington 284
Milan 266
Sofia 266
Cambridge 243
Jacksonville 224
Beijing 210
Shanghai 190
Ottawa 181
New York 180
Council Bluffs 158
Los Angeles 121
Nanjing 120
Boardman 115
Princeton 103
Lawrence 102
Bremen 98
Hefei 97
Izmir 96
Medford 92
Lauterbourg 91
Pisa 88
Seoul 86
Serra 77
Tokyo 69
Bern 68
Des Moines 65
Columbus 61
Munich 56
Ho Chi Minh City 53
São Paulo 49
The Dalles 48
Nanchang 47
Istanbul 43
Buffalo 42
Jüchen 42
San Diego 40
Hanoi 38
Redondo Beach 38
Dearborn 36
Dong Ket 36
Abidjan 29
Dakar 28
Kunming 26
Rome 26
Toronto 25
Boulder 24
Guangzhou 23
Florence 21
Brussels 19
Belo Horizonte 18
Frankfurt am Main 18
Nairobi 18
Changsha 17
Chicago 16
Orem 16
Turku 16
Dhaka 15
Hebei 15
London 15
Orange 15
Jeddah 14
Redwood City 14
Rio de Janeiro 14
Scuola 14
Tianjin 14
Amsterdam 13
Baghdad 13
Norwalk 13
Ogden 13
Shenyang 13
Da Nang 12
Falls Church 12
Helsinki 12
Jiaxing 12
Mumbai 12
Riyadh 12
San Francisco 12
Brooklyn 11
Lancaster 11
Manchester 11
Tashkent 11
Washington 11
Amman 10
Auburn Hills 10
Indiana 10
Phoenix 10
Pune 10
Atlanta 9
Totale 12.323
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Nome #
POLY 606-A Molecular Dynamics Approach to the Supramolecular Structure of Collagen and Related Binding Properties 1.822
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: the Case of Nicotine 296
An ab-initio study of the magneto-optical rotation of diastereoisomers 254
Modeling, preparation and characterization of new fluorophores for smart polymer composite films 247
Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian 240
Origin invariance in vibrational resonance Raman optical activity 237
Properties of excited states of molecules in solution described with continuum solvation models 220
Calculation of Molecular Properties in Solution 219
Effective Time-Independent Studies on Resonance Raman Spectroscopy of Trans-stilbene including Duschinsky effect 214
Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methylcyclopentanone 208
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 206
Combining theory and experiment to study the photo-oxidation of polyethylene and polypropylene 201
Characterization of Supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations 201
Solvent effects on Raman Optical Activity spectra calculated using the Polarizable Continuum Model 199
Understanding the Structural and Binding Properties of Collagen: a Theoretical Perspective 198
Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations 197
The Optical Rotation of Methyloxirane in Aqueous Solution: a Never Ending Story? 192
How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media 192
Effect of the Environment on Vibrational Infrared and Circular Dichroism Spectra of (S)-Proline 191
Conferring Dichroic Properties and Optical Responsiveness to Polyolefins through Organic Chromophores and Metal Nanoparticles 188
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone 188
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 187
Prediction of solvent effects on vibrational absorption intensities and Raman activities in solution within the Polarizable Continuum Model: a study on pushpull molecules 184
Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects 184
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches 184
Towards the Design of Highly Selective Recognition Sites into Molecular Imprinting Polymers: a Computational Approach 181
Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models 179
On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation 176
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 174
Solvent Effects on Vibrational Modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones 173
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 173
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases 171
MP2 second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene 170
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 170
Modulation of the Optical Response of Polyethylene Films Containing Luminescent Perylene Chromophores 170
Dichroic Properties of Bis-benzoxazolyl-stilbene and Bis-benzoxazolyl-thiophene Dispersed into Oriented Polyethylene Films: a Combined Experimental and Density Functional Theory Approach 170
NACYLUREA COMPOUNDS FOR PREPARING POLYURETHANES 169
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach 168
Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of pushpull phenylpolyenes in solution 166
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 166
Nonequilibrium formulation of infrared frequencies and intensities in solution: analytical evaluation within the Polarizable Continuum Model 165
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model 165
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol 164
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore 164
Continuum solvation approaches to vibrational properties 163
Multireference Perturbation CI methods for solvated systems described within the polarizable continuum model 163
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 162
On the calculation of infrared intensities in solution within the Polarizable Continuum Model 160
Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory 160
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes 159
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane 159
Duschinsky, Herzberg-Teller and Electronic Resonance Interferential Effects in the Resonance Raman Spectra and excitation profiles of Pyrene 158
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)] 157
Modeling Solvent Effects on Chiroptical Properties 157
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 157
Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase 154
Density functional and electron correlated study of five linear birefringences - Kerr, Cotton-Mouton, Buckingham, Jones and Magneto-electric - in gaseous benzene 153
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes, in Quantum Biochemistry 152
Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model 151
Composti particolarmente catalizzatori di poliuretani 148
Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model 148
Molecular properties in solution described with a continuum solvation model 148
The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2 148
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 146
Understanding the Accelerating Effect of - Caprolactam on the Formation of Urethane Linkages 145
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 145
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies 143
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian 143
Modulation of the Superstructure and Response of Macromolecules through Molecular Interactions and Nanodispersion 142
The Time-Independent Approach to Vibrational Spectroscopies 140
Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model 140
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 140
Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments 138
Theoretical approach to the calculation of vibrational Raman spectra in solution within the Polarizable Continuum Model 138
Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol 138
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case 138
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments 137
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids 136
Strain-Induced Plasmon Confinement in Polycrystalline Graphene 136
Errata: On the calculation of infrared intensities in solution within the Polarizable Continuum Model 132
Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory. 131
Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study 131
Second-order Møller Plesset second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene 129
The Cotton--Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution 129
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 128
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol 128
Two-dimensional infrared spectroscopy of Glycine-Alanine-Methylamide 124
Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach 123
David Bishop approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules 122
Towards an accurate modeling of optical rotation for solvated systems: anharmonic vibrational contributions coupled to the polarizable continuum model 120
Modeling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models 117
The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study 111
Modification and photostabilization of low density polyethylene film by photodecomposition of various diazo-compounds and methyl azidocarboxylate 109
Solvent effects on trans/gauche conformational equilibria of substituted Chloroethanes: a Polarizable Continuum Model study 108
null 107
The Cotton-Mouton effect of gaseous N₂, CO, CO₂, OCS and CS₂: a Density Functional approach to high-order mixed electric and magnetic properties 103
Electronic and vibrational dynamic solvent effects on Raman spectra 103
Modulation of the Superstructure and Response of Macromolecules Through Molecular Interactions and Nanodispersion 101
A Gauge Invariant Multiscale Approach to Magnetic Spectroscopies in Condensed Phase: General Three-Layer Model, Computational Implementation and Pilot Applications 101
Conformational Analysis of Gly-Ala-NHMe in D2O and DMSO Solutions: a 2D-IR Study. 96
Totale 17.738
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Categoria #
all - tutte 47.411
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 47.411
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2021/2022942 0 0 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
2025/20262.841 186 440 352 145 295 289 485 95 125 289 104 36
2026/2027768 64 408 296 0 0 0 0 0 0 0 0 0
Totale 18.323