CINECA IRIS Institutional Research Information System

CAPPELLI, CHIARA
 Distribuzione geografica
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Continente #
NA - Nord America 6.355
EU - Europa 3.591
AS - Asia 721
AF - Africa 57
SA - Sud America 6
Continente sconosciuto - Info sul continente non disponibili 2
OC - Oceania 1
Totale 10.733
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Nazione #
US - Stati Uniti d'America 6.166
PL - Polonia 1.663
IT - Italia 652
CN - Cina 469
BG - Bulgaria 263
SE - Svezia 255
DE - Germania 251
CA - Canada 189
UA - Ucraina 160
FI - Finlandia 100
GB - Regno Unito 95
TR - Turchia 95
VN - Vietnam 85
CH - Svizzera 71
HK - Hong Kong 30
CI - Costa d'Avorio 27
SN - Senegal 24
BE - Belgio 18
RU - Federazione Russa 18
SG - Singapore 15
FR - Francia 12
IN - India 11
JP - Giappone 11
GR - Grecia 6
NL - Olanda 5
BR - Brasile 4
CZ - Repubblica Ceca 4
NG - Nigeria 4
DK - Danimarca 2
EE - Estonia 2
ES - Italia 2
MY - Malesia 2
NO - Norvegia 2
PT - Portogallo 2
SK - Slovacchia (Repubblica Slovacca) 2
A2 - ???statistics.table.value.countryCode.A2??? 1
AR - Argentina 1
AT - Austria 1
AU - Australia 1
EU - Europa 1
HR - Croazia 1
HU - Ungheria 1
IE - Irlanda 1
IL - Israele 1
IR - Iran 1
KZ - Kazakistan 1
LV - Lettonia 1
MA - Marocco 1
PE - Perù 1
RO - Romania 1
ZA - Sudafrica 1
Totale 10.733
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Città #
Ann Arbor 902
Woodbridge 849
Fairfield 759
Houston 591
Chandler 452
Ashburn 347
Seattle 323
Wilmington 281
Sofia 263
Milan 257
Cambridge 242
Jacksonville 223
Ottawa 180
New York 159
Beijing 158
Nanjing 120
Princeton 103
Lawrence 102
Bremen 98
Izmir 95
Medford 92
Serra 76
Bern 68
Des Moines 65
Nanchang 47
Jüchen 42
San Diego 39
Dearborn 36
Dong Ket 36
Abidjan 27
Hong Kong 26
Kunming 25
Boulder 24
Dakar 24
Florence 19
Brussels 18
Los Angeles 18
Rome 18
Changsha 15
Hebei 15
Hefei 15
Orange 15
Frankfurt am Main 14
Redwood City 14
Scuola 14
Norwalk 13
Shenyang 13
Tianjin 13
Falls Church 12
Jiaxing 12
Boardman 11
Guangzhou 11
Lancaster 11
Auburn Hills 10
Indiana 10
Ogden 10
Washington 8
Alessandria 7
London 7
Pune 7
San Francisco 7
Verona 6
Tappahannock 5
Tokyo 5
Central District 4
Düsseldorf 4
Edinburgh 4
Ferrara 4
Grafing 4
Jinan 4
Lagos 4
Lanzhou 4
Riomaggiore 4
Sacile 4
Toronto 4
Trieste 4
Carrara 3
Ferrara di Monte Baldo 3
Groningen 3
Kilburn 3
Marseille 3
Pescia 3
Pisa 3
San Giuliano Terme 3
Amsterdam 2
Baotou 2
Chehalis 2
Chicago 2
Council Bluffs 2
Fargo 2
Hangzhou 2
Kuala Lumpur 2
Langfang 2
Levis 2
New Bedfont 2
Osaka 2
Prague 2
Prescot 2
Shanghai 2
São Paulo 2
Totale 7.588
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Nome #
POLY 606-A Molecular Dynamics Approach to the Supramolecular Structure of Collagen and Related Binding Properties 1.760
Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian 168
Modeling, preparation and characterization of new fluorophores for smart polymer composite films 157
An ab-initio study of the magneto-optical rotation of diastereoisomers 157
Combining theory and experiment to study the photo-oxidation of polyethylene and polypropylene 144
Characterization of Supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations 136
Properties of excited states of molecules in solution described with continuum solvation models 133
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 131
Solvent effects on Raman Optical Activity spectra calculated using the Polarizable Continuum Model 131
Effect of the Environment on Vibrational Infrared and Circular Dichroism Spectra of (S)-Proline 128
Calculation of Molecular Properties in Solution 127
Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methylcyclopentanone 125
Conferring Dichroic Properties and Optical Responsiveness to Polyolefins through Organic Chromophores and Metal Nanoparticles 123
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone 121
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: the Case of Nicotine 117
Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects 116
Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models 115
The Optical Rotation of Methyloxirane in Aqueous Solution: a Never Ending Story? 114
On the calculation of infrared intensities in solution within the Polarizable Continuum Model 113
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 112
Origin invariance in vibrational resonance Raman optical activity 110
Prediction of solvent effects on vibrational absorption intensities and Raman activities in solution within the Polarizable Continuum Model: a study on pushpull molecules 108
Modulation of the Optical Response of Polyethylene Films Containing Luminescent Perylene Chromophores 108
Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations 108
null 107
Towards the Design of Highly Selective Recognition Sites into Molecular Imprinting Polymers: a Computational Approach 106
Effective Time-Independent Studies on Resonance Raman Spectroscopy of Trans-stilbene including Duschinsky effect 106
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach 106
How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media 106
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol 104
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 103
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes 102
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 102
Continuum solvation approaches to vibrational properties 100
Solvent Effects on Vibrational Modes: ab-initio calculations, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones 99
Understanding the Structural and Binding Properties of Collagen: a Theoretical Perspective 98
Dichroic Properties of Bis-benzoxazolyl-stilbene and Bis-benzoxazolyl-thiophene Dispersed into Oriented Polyethylene Films: a Combined Experimental and Density Functional Theory Approach 97
The Time-Independent Approach to Vibrational Spectroscopies 94
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian 93
The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl2 93
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 92
NACYLUREA COMPOUNDS FOR PREPARING POLYURETHANES 91
On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation 91
null 91
Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of pushpull phenylpolyenes in solution 90
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore 90
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases 90
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 90
Multireference Perturbation CI methods for solvated systems described within the polarizable continuum model 89
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)] 88
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case 87
MP2 second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene 86
Multireference perturbation configuration interaction methods for solvated systems described within the polarizable continuum model 86
Density functional and electron correlated study of five linear birefringences - Kerr, Cotton-Mouton, Buckingham, Jones and Magneto-electric - in gaseous benzene 85
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 85
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 83
Composti particolarmente catalizzatori di poliuretani 82
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model 82
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments 82
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane 82
Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory 80
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 78
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 78
Modeling Solvent Effects on Chiroptical Properties 77
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches 76
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 76
Theoretical approach to the calculation of vibrational Raman spectra in solution within the Polarizable Continuum Model 75
null 75
Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory. 75
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids 74
Understanding the Accelerating Effect of - Caprolactam on the Formation of Urethane Linkages 73
Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model 70
Two-dimensional infrared spectroscopy of Glycine-Alanine-Methylamide 69
Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol 69
The Cotton--Mouton effect of furan and its homologues in the gas phase, for the pure liquids and in solution 69
Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model 68
Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study 68
Modulation of the Superstructure and Response of Macromolecules through Molecular Interactions and Nanodispersion 67
Molecular properties in solution described with a continuum solvation model 67
Second-order Møller Plesset second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene 65
Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments 65
Modification and photostabilization of low density polyethylene film by photodecomposition of various diazo-compounds and methyl azidocarboxylate 65
Errata: On the calculation of infrared intensities in solution within the Polarizable Continuum Model 64
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes, in Quantum Biochemistry 64
Nonequilibrium formulation of infrared frequencies and intensities in solution: analytical evaluation within the Polarizable Continuum Model 64
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol 62
David Bishop approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules 61
null 61
Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase 61
Electronic and vibrational dynamic solvent effects on Raman spectra 60
Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach 58
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies 58
Solvent effects on trans/gauche conformational equilibria of substituted Chloroethanes: a Polarizable Continuum Model study 58
Duschinsky, Herzberg-Teller and Electronic Resonance Interferential Effects in the Resonance Raman Spectra and excitation profiles of Pyrene 58
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 57
Towards an accurate modeling of optical rotation for solvated systems: anharmonic vibrational contributions coupled to the polarizable continuum model 55
The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study 54
Modulation of the Superstructure and Response of Macromolecules Through Molecular Interactions and Nanodispersion 46
The Cotton-Mouton effect of gaseous N₂, CO, CO₂, OCS and CS₂: a Density Functional approach to high-order mixed electric and magnetic properties 45
Modeling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models 44
Totale 10.629
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Categoria #
all - tutte 24.456
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 24.456
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2018/2019556 0 0 0 0 0 0 0 0 0 0 310 246
2019/20201.937 277 163 107 131 194 203 230 154 193 112 143 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
2023/20242.542 171 117 119 63 162 155 26 41 11 1.677 0 0
Totale 10.796