CAPPELLI, Chiara
 Distribuzione geografica
Continente #
NA - Nord America 5.879
EU - Europa 5.517
AS - Asia 609
SA - Sud America 23
OC - Oceania 13
Continente sconosciuto - Info sul continente non disponibili 12
AF - Africa 8
Totale 12.061
Nazione #
US - Stati Uniti d'America 5.858
IT - Italia 1.753
IE - Irlanda 1.150
SE - Svezia 849
TR - Turchia 409
UA - Ucraina 402
AT - Austria 333
DE - Germania 324
GB - Regno Unito 205
BE - Belgio 171
FI - Finlandia 141
CN - Cina 72
VN - Vietnam 36
NO - Norvegia 29
CH - Svizzera 28
ES - Italia 20
CA - Canada 19
PK - Pakistan 18
DK - Danimarca 17
IN - India 16
BR - Brasile 15
CZ - Repubblica Ceca 12
FR - Francia 12
AU - Australia 11
IR - Iran 11
JP - Giappone 11
RU - Federazione Russa 11
EU - Europa 9
NL - Olanda 8
AL - Albania 7
HK - Hong Kong 7
CL - Cile 6
PL - Polonia 6
BA - Bosnia-Erzegovina 5
HR - Croazia 5
BG - Bulgaria 4
HU - Ungheria 4
MY - Malesia 4
RO - Romania 4
SG - Singapore 4
A2 - ???statistics.table.value.countryCode.A2??? 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
BD - Bangladesh 1
BN - Brunei Darussalam 1
CY - Cipro 1
DZ - Algeria 1
IM - Isola di Man 1
IQ - Iraq 1
JO - Giordania 1
KR - Corea 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 12.061
Città #
Chandler 1.207
Dublin 1.147
Jacksonville 953
Pisa 897
Ashburn 435
Izmir 404
Ann Arbor 302
Vienna 287
New York 268
Wilmington 266
Boston 215
Millbury 208
Scuola 151
Boardman 150
Brussels 150
Mestre 143
Lawrence 133
San Mateo 131
Woodbridge 80
Düsseldorf 68
Washington 65
Bremen 57
San Giuliano Terme 57
Voghera 53
Seattle 44
Helsinki 36
Dong Ket 34
Milan 30
San Paolo di Civitate 29
Chicago 27
Fairfield 27
Norwalk 27
Beijing 22
Princeton 22
Antwerpen 20
Florence 20
Trondheim 19
Berlin 18
Falls Church 18
Dearborn 17
Houston 15
Bern 13
Las Vegas 13
Rome 13
London 11
Tappahannock 11
Andover 10
Auburn Hills 10
Edinburgh 10
Hanover 10
Toronto 10
Bientina 9
Cambridge 9
Islamabad 9
San Diego 9
São Paulo 9
Brno 8
Livorno 8
Padova 8
Tokyo 8
San Francisco 7
Serra 7
Valencia 7
Zurich 7
Clearwater 6
Hefei 6
Los Angeles 6
Madrid 6
Nanjing 6
Odense 6
Redwood City 6
Sacramento 6
Kunming 5
Nonantola 5
Paris 5
Stockholm 5
Trieste 5
Warsaw 5
Zagreb 5
Amsterdam 4
Budapest 4
Centro 4
Frankfurt am Main 4
Jinan 4
Jyväskylä 4
Kuala Lumpur 4
Leawood 4
Mumbai 4
Palombara Sabina 4
Perugia 4
Redmond 4
Shanghai 4
Aarhus 3
Athens 3
Bochum 3
Canberra 3
Carrara 3
Catania 3
Cerro Maggiore 3
Cupertino 3
Totale 8.627
Nome #
Calculation of Molecular Properties in Solution 166
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches 165
Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push–Pull Cationic Dyes as a Case Study 154
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 149
On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study 148
Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution 143
Composti particolarmente catalizzatori di poliuretani 142
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine 135
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems 134
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles 131
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane 128
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model 127
Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation 124
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
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol 122
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution 122
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 120
NACYLUREA COMPOUNDS FOR PREPARING POLYURETHANES 118
The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? 116
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution 114
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes 114
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian 110
A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions 110
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian 107
Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation? 107
Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: the QM/FQFμ model 107
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges 107
A polarizable three-layer frozen density embedding/molecular mechanics approach 107
An Effective Fully Polarizable QM/MM Approach to Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solutions 106
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases 106
The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study 102
A molecular twist on hydrophobicity 100
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches 100
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions 99
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case 99
A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics 98
Multilevel Density Functional Theory 98
A 4,4′-bis(2-benzoxazolyl)stilbene luminescent probe: Assessment of aggregate formation through photophysics experiments and quantum-chemical calculations 97
Absorption spectra of xanthines in aqueous solution: A computational study 96
POLY 606-A Molecular Dynamics Approach to the Supramolecular Structure of Collagen and Related Binding Properties 95
Modulation of the Optical Response of Polyethylene Films Containing Luminescent Perylene Chromophores 94
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies 94
A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications 93
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 93
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone 92
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore 92
Origin invariance in vibrational resonance Raman optical activity 92
Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations 90
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes 90
Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect 89
Toward ab-initio Anharmonic Vibrational Circular Dichroism Spectra in Condensed Phase 89
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol 88
Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling 88
Errata: On the calculation of infrared intensities in solution within the Polarizable Continuum Model 87
Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman 86
Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches 85
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids 85
Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systems 84
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 (vol 123, artn no 114307, 2005) 84
Properties and Spectroscopies 84
Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments 83
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)] 82
Modeling Solvent Effects on Chiroptical Properties 82
Solvent effects on vibrational modes: ab initio calculation, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones 82
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects 81
Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models 80
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes 80
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 80
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 80
Duschinsky, Herzberg–Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene 79
Multireference Perturbation CI methods for solvated systems described within the polarizable continuum model 79
Excitation dynamics in hetero-bichromophoric calixarene systems 79
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach 78
Electronic and vibrational dynamic solvent effects on Raman spectra 78
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects 78
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 77
Modeling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models 77
Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures 77
Amide Spectral Fingerprints are Hydrogen Bonding-Mediated 77
David Bishop approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules 76
Conformational Analysis of Gly-Ala-NHMe in D2O and DMSO Solutions: a 2D-IR Study. 76
Density-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase (vol 122, artn no 234314, 2005) 76
An ab-initio study of the magneto-optical rotation of diastereoisomers 76
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 74
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 74
Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach 74
Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution 74
Combining theory and experiment to study the photo-oxidation of polyethylene and polypropylene 74
Understanding the Accelerating Effect of - Caprolactam on the Formation of Urethane Linkages 73
Solvent effects on Raman Optical Activity spectra calculated using the Polarizable Continuum Model 73
Understanding the Structural and Binding Properties of Collagen: a Theoretical Perspective 73
On the calculation of infrared intensities in solution within the Polarizable Continuum Model 73
Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase 73
Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model 73
Continuum solvation approaches to vibrational properties 72
Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol 72
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 72
Investigation of electronic energy transfer in a BODIPY-decorated calix[4]arene 72
Density functional and electron correlated study of five linear birefringences - Kerr, Cotton-Mouton, Buckingham, Jones and Magneto-electric - in gaseous benzene 72
Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene-Based pi-Conjugated Chromophores 71
Totale 9.578
Categoria #
all - tutte 48.136
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 48.136


Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2018/2019499 0 0 0 0 0 0 0 13 17 40 20 409
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
2022/20235.506 318 426 252 412 349 466 67 1.208 1.631 45 179 153
2023/20241.440 201 82 215 67 127 551 102 95 0 0 0 0
Totale 12.543