CAPPELLI, Chiara
 Distribuzione geografica
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Continente #
NA - Nord America 6.376
EU - Europa 5.252
AS - Asia 1.344
SA - Sud America 23
OC - Oceania 18
Continente sconosciuto - Info sul continente non disponibili 12
AF - Africa 8
Totale 13.033
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Nazione #
US - Stati Uniti d'America 6.347
IT - Italia 1.902
IE - Irlanda 1.006
SE - Svezia 852
CN - Cina 500
TR - Turchia 409
UA - Ucraina 402
DE - Germania 332
SG - Singapore 269
GB - Regno Unito 214
FI - Finlandia 151
AT - Austria 120
BE - Belgio 70
VN - Vietnam 36
NO - Norvegia 31
CH - Svizzera 28
CA - Canada 27
JP - Giappone 27
PK - Pakistan 26
ES - Italia 21
FR - Francia 18
DK - Danimarca 17
IN - India 17
AU - Australia 16
BR - Brasile 15
HK - Hong Kong 14
IR - Iran 11
RU - Federazione Russa 11
EU - Europa 9
LT - Lituania 8
NL - Olanda 8
AL - Albania 7
KR - Corea 7
CL - Cile 6
CZ - Repubblica Ceca 6
HR - Croazia 6
PL - Polonia 6
BA - Bosnia-Erzegovina 5
BG - Bulgaria 4
HU - Ungheria 4
MY - Malesia 4
PT - Portogallo 4
RO - Romania 4
A2 - ???statistics.table.value.countryCode.A2??? 3
BD - Bangladesh 3
GR - Grecia 3
IL - Israele 3
KH - Cambogia 3
EC - Ecuador 2
EE - Estonia 2
EG - Egitto 2
KZ - Kazakistan 2
LU - Lussemburgo 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
ID - Indonesia 1
IM - Isola di Man 1
IQ - Iraq 1
JO - Giordania 1
KW - Kuwait 1
LA - Repubblica Popolare Democratica del Laos 1
LI - Liechtenstein 1
LK - Sri Lanka 1
MA - Marocco 1
ME - Montenegro 1
RS - Serbia 1
SK - Slovacchia (Repubblica Slovacca) 1
TW - Taiwan 1
Totale 13.033
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Città #
Chandler 1.207
Dublin 1.003
Jacksonville 953
Pisa 922
Ashburn 445
Izmir 404
Ann Arbor 302
New York 268
Wilmington 266
Boardman 235
Boston 216
Millbury 208
Singapore 194
Scuola 151
Mestre 143
Lawrence 133
San Mateo 131
Vienna 119
Ogden 113
Washington 106
Woodbridge 80
Düsseldorf 68
Santa Clara 67
Milan 63
Guangzhou 58
Bremen 57
San Giuliano Terme 57
Voghera 53
Brussels 49
Beijing 44
Seattle 44
Helsinki 40
Shanghai 36
Dong Ket 34
San Paolo di Civitate 29
Fairfield 27
Norwalk 27
Chicago 26
Tokyo 24
Wuhan 23
Princeton 22
Trondheim 21
Antwerpen 20
Florence 20
Berlin 19
London 19
Falls Church 18
Los Angeles 18
Dearborn 17
Rome 16
Houston 15
Jiaxing 15
Bologna 14
Toronto 14
Bern 13
Las Vegas 13
Livorno 12
Tappahannock 11
Andover 10
Auburn Hills 10
Edinburgh 10
Shenzhen 10
Wuxi 10
Bientina 9
Cambridge 9
Frankfurt am Main 9
Islamabad 9
Jinhua 9
Lappeenranta 9
San Diego 9
São Paulo 9
Council Bluffs 8
Lahore 8
Padova 8
San Francisco 8
Stockholm 8
Vicopisano 8
Kowloon Tong 7
Nanjing 7
Serra 7
Valencia 7
Yiwu 7
Zurich 7
Clearwater 6
Clifton 6
Hefei 6
Jinan 6
Lucca 6
Madrid 6
Odense 6
Ottawa 6
Paris 6
Redwood City 6
Sacramento 6
Kunming 5
Nonantola 5
Seoul 5
Trieste 5
Warsaw 5
Zagreb 5
Totale 9.030
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Nome #
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches 169
Calculation of Molecular Properties in Solution 159
Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push–Pull Cationic Dyes as a Case Study 154
Composti particolarmente catalizzatori di poliuretani 152
On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study 140
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems 139
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 137
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol 135
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane 135
Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution 135
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles 131
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model 130
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution 130
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine 128
The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? 127
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 126
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 124
NACYLUREA COMPOUNDS FOR PREPARING POLYURETHANES 121
Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation 121
A polarizable three-layer frozen density embedding/molecular mechanics approach 117
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution 116
An Effective Fully Polarizable QM/MM Approach to Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solutions 116
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes 116
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian 115
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian 115
Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation? 115
Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: the QM/FQFμ model 114
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case 112
A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions 111
The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study 109
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases 107
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies 107
A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics 106
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions 106
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches 105
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 103
POLY 606-A Molecular Dynamics Approach to the Supramolecular Structure of Collagen and Related Binding Properties 100
A 4,4′-bis(2-benzoxazolyl)stilbene luminescent probe: Assessment of aggregate formation through photophysics experiments and quantum-chemical calculations 100
Modulation of the Optical Response of Polyethylene Films Containing Luminescent Perylene Chromophores 99
Absorption spectra of xanthines in aqueous solution: A computational study 99
Origin invariance in vibrational resonance Raman optical activity 99
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges 98
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone 97
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore 97
Multilevel Density Functional Theory 97
Toward ab-initio Anharmonic Vibrational Circular Dichroism Spectra in Condensed Phase 95
Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling 95
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes 95
A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications 94
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol 94
Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect 93
Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations 93
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids 93
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)] 92
A molecular twist on hydrophobicity 92
Errata: On the calculation of infrared intensities in solution within the Polarizable Continuum Model 92
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 (vol 123, artn no 114307, 2005) 91
Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systems 90
Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments 90
Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches 90
Modeling Solvent Effects on Chiroptical Properties 89
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects 89
Multireference Perturbation CI methods for solvated systems described within the polarizable continuum model 88
Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models 88
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects 88
Solvent effects on vibrational modes: ab initio calculation, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones 88
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 88
Excitation dynamics in hetero-bichromophoric calixarene systems 88
Continuum solvation approaches to vibrational properties 87
Properties and Spectroscopies 87
From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes 86
Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures 86
Duschinsky, Herzberg–Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene 85
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 85
Modeling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation models 85
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach 85
Electronic and vibrational dynamic solvent effects on Raman spectra 84
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 84
Conformational Analysis of Gly-Ala-NHMe in D2O and DMSO Solutions: a 2D-IR Study. 81
Density-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase (vol 122, artn no 234314, 2005) 81
Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution 81
David Bishop approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules 80
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 80
Understanding the Structural and Binding Properties of Collagen: a Theoretical Perspective 80
On the calculation of infrared intensities in solution within the Polarizable Continuum Model 80
Investigation of electronic energy transfer in a BODIPY-decorated calix[4]arene 80
Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman 80
Solvent effects on Raman Optical Activity spectra calculated using the Polarizable Continuum Model 79
Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase 79
On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation 79
Density functional and electron correlated study of five linear birefringences - Kerr, Cotton-Mouton, Buckingham, Jones and Magneto-electric - in gaseous benzene 79
An ab-initio study of the magneto-optical rotation of diastereoisomers 79
Graphene Plasmonics: Fully Atomistic Approach for Realistic Structures 78
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach 78
Refinements on Solvation Continuum Models: Hydrogen-Bond Effects on the OH-Stretch in Liquid Water and Methanol 77
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 77
Toward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum Model 77
Combining theory and experiment to study the photo-oxidation of polyethylene and polypropylene 77
Understanding the Accelerating Effect of - Caprolactam on the Formation of Urethane Linkages 76
Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach 76
Totale 10.052
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Categoria #
all - tutte 67.433
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 67.433
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/2020689 0 0 0 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
2024/2025778 261 141 293 83 0 0 0 0 0 0 0 0
Totale 13.544