CAPPELLI, Chiara
 Distribuzione geografica
Continente #
NA - Nord America 6.211
EU - Europa 5.136
AS - Asia 1.086
SA - Sud America 23
OC - Oceania 18
Continente sconosciuto - Info sul continente non disponibili 12
AF - Africa 8
Totale 12.494
Nazione #
US - Stati Uniti d'America 6.190
IT - Italia 1.832
IE - Irlanda 1.006
SE - Svezia 851
CN - Cina 455
TR - Turchia 409
UA - Ucraina 402
DE - Germania 321
GB - Regno Unito 208
FI - Finlandia 144
AT - Austria 120
BE - Belgio 64
SG - Singapore 59
VN - Vietnam 36
NO - Norvegia 29
CH - Svizzera 28
JP - Giappone 27
PK - Pakistan 26
ES - Italia 21
CA - Canada 19
DK - Danimarca 17
IN - India 17
AU - Australia 16
FR - Francia 16
BR - Brasile 15
HK - Hong Kong 14
IR - Iran 11
RU - Federazione Russa 11
EU - Europa 9
NL - Olanda 8
AL - Albania 7
CL - Cile 6
CZ - Repubblica Ceca 6
KR - Corea 6
PL - Polonia 6
BA - Bosnia-Erzegovina 5
HR - Croazia 5
BG - Bulgaria 4
HU - Ungheria 4
MY - Malesia 4
RO - Romania 4
A2 - ???statistics.table.value.countryCode.A2??? 3
BD - Bangladesh 3
GR - Grecia 3
IL - Israele 3
KH - Cambogia 3
PT - Portogallo 3
EC - Ecuador 2
EE - Estonia 2
EG - Egitto 2
KZ - Kazakistan 2
MD - Moldavia 2
MX - Messico 2
NG - Nigeria 2
NZ - Nuova Zelanda 2
SA - Arabia Saudita 2
ZA - Sudafrica 2
AD - Andorra 1
AE - Emirati Arabi Uniti 1
AZ - Azerbaigian 1
BN - Brunei Darussalam 1
CY - Cipro 1
DZ - Algeria 1
IM - Isola di Man 1
IQ - Iraq 1
JO - Giordania 1
KW - Kuwait 1
LI - Liechtenstein 1
LK - Sri Lanka 1
LU - Lussemburgo 1
MA - Marocco 1
ME - Montenegro 1
RS - Serbia 1
SK - Slovacchia (Repubblica Slovacca) 1
TW - Taiwan 1
Totale 12.494
Città #
Chandler 1.207
Dublin 1.003
Jacksonville 953
Pisa 910
Ashburn 443
Izmir 404
Ann Arbor 302
New York 268
Wilmington 266
Boardman 235
Boston 216
Millbury 208
Scuola 151
Mestre 143
Lawrence 133
San Mateo 131
Vienna 119
Ogden 113
Washington 106
Woodbridge 80
Düsseldorf 68
Bremen 57
San Giuliano Terme 57
Guangzhou 53
Voghera 53
Seattle 44
Brussels 43
Beijing 41
Milan 41
Singapore 40
Helsinki 37
Shanghai 35
Dong Ket 34
San Paolo di Civitate 29
Fairfield 27
Norwalk 27
Chicago 26
Tokyo 24
Wuhan 23
Princeton 22
Antwerpen 20
Florence 20
Trondheim 19
Berlin 18
Falls Church 18
Dearborn 17
Houston 15
Jiaxing 15
Rome 15
London 14
Bern 13
Las Vegas 13
Livorno 12
Tappahannock 11
Andover 10
Auburn Hills 10
Bologna 10
Edinburgh 10
Toronto 10
Wuxi 10
Bientina 9
Cambridge 9
Islamabad 9
Jinhua 9
San Diego 9
São Paulo 9
Lahore 8
Padova 8
San Francisco 8
Kowloon Tong 7
Nanjing 7
Serra 7
Stockholm 7
Valencia 7
Yiwu 7
Zurich 7
Clearwater 6
Clifton 6
Hefei 6
Jinan 6
Los Angeles 6
Madrid 6
Odense 6
Paris 6
Redwood City 6
Sacramento 6
Kunming 5
Lappeenranta 5
Nonantola 5
Santa Clara 5
Seoul 5
Shenzhen 5
Trieste 5
Warsaw 5
Zagreb 5
Amsterdam 4
Budapest 4
Catania 4
Centro 4
Ferrara 4
Totale 8.704
Nome #
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches 159
Calculation of Molecular Properties in Solution 157
Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push–Pull Cationic Dyes as a Case Study 152
Composti particolarmente catalizzatori di poliuretani 150
On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study 138
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems 136
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 134
Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution 133
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane 130
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol 129
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles 129
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution 128
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model 127
The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? 125
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 124
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine 123
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 121
Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation 119
NACYLUREA COMPOUNDS FOR PREPARING POLYURETHANES 118
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution 115
A polarizable three-layer frozen density embedding/molecular mechanics approach 115
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes 114
An Effective Fully Polarizable QM/MM Approach to Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solutions 113
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian 112
Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: the QM/FQFμ model 112
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian 110
Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation? 110
A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions 107
The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study 106
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies 106
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases 104
A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics 103
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions 102
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches 102
POLY 606-A Molecular Dynamics Approach to the Supramolecular Structure of Collagen and Related Binding Properties 99
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 99
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case 99
Modulation of the Optical Response of Polyethylene Films Containing Luminescent Perylene Chromophores 97
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges 97
A 4,4′-bis(2-benzoxazolyl)stilbene luminescent probe: Assessment of aggregate formation through photophysics experiments and quantum-chemical calculations 97
Origin invariance in vibrational resonance Raman optical activity 97
Absorption spectra of xanthines in aqueous solution: A computational study 96
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone 95
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore 95
Multilevel Density Functional Theory 95
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes 93
Toward ab-initio Anharmonic Vibrational Circular Dichroism Spectra in Condensed Phase 92
Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations 92
Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect 91
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol 91
Errata: On the calculation of infrared intensities in solution within the Polarizable Continuum Model 91
Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling 90
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids 90
A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications 88
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
Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments 88
Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches 88
A molecular twist on hydrophobicity 88
Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systems 87
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 (vol 123, artn no 114307, 2005) 87
Modeling Solvent Effects on Chiroptical Properties 86
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects 86
Multireference Perturbation CI methods for solvated systems described within the polarizable continuum model 85
Excitation dynamics in hetero-bichromophoric calixarene systems 85
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes 84
Solvent effects on vibrational modes: ab initio calculation, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones 84
Properties and Spectroscopies 84
Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models 83
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects 83
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 83
Duschinsky, Herzberg–Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene 82
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 82
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach 82
Electronic and vibrational dynamic solvent effects on Raman spectra 82
Modeling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models 81
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 81
Continuum solvation approaches to vibrational properties 80
Conformational Analysis of Gly-Ala-NHMe in D2O and DMSO Solutions: a 2D-IR Study. 80
Density-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase (vol 122, artn no 234314, 2005) 80
Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures 79
David Bishop approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules 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
Solvent effects on Raman Optical Activity spectra calculated using the Polarizable Continuum Model 78
Understanding the Structural and Binding Properties of Collagen: a Theoretical Perspective 78
Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase 78
On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation 78
Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution 78
On the calculation of infrared intensities in solution within the Polarizable Continuum Model 77
An ab-initio study of the magneto-optical rotation of diastereoisomers 77
Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol 76
Combining theory and experiment to study the photo-oxidation of polyethylene and polypropylene 76
Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene-Based pi-Conjugated Chromophores 75
Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach 75
Investigation of electronic energy transfer in a BODIPY-decorated calix[4]arene 75
Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model 75
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach 75
Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman 75
Understanding the Accelerating Effect of - Caprolactam on the Formation of Urethane Linkages 74
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 74
Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects 74
Totale 9.749
Categoria #
all - tutte 60.576
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 60.576


Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/2020851 27 130 5 15 142 20 186 22 128 22 137 17
2020/20211.569 150 34 214 20 153 70 133 179 69 305 66 176
2021/20221.358 83 15 8 65 116 29 36 95 91 158 33 629
2022/20235.146 318 426 252 412 349 466 24 1.153 1.469 37 118 122
2023/20242.023 145 62 198 51 113 551 102 97 187 102 30 385
2024/2025235 235 0 0 0 0 0 0 0 0 0 0 0
Totale 13.001