CAPPELLI, Chiara
 Distribuzione geografica
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Continente #
NA - Nord America 16.384
EU - Europa 9.963
AS - Asia 9.395
SA - Sud America 1.617
Continente sconosciuto - Info sul continente non disponibili 624
AF - Africa 312
OC - Oceania 28
Totale 38.323
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Nazione #
US - Stati Uniti d'America 15.989
RU - Federazione Russa 2.756
SG - Singapore 2.717
IT - Italia 2.685
CN - Cina 2.070
BR - Brasile 1.162
KR - Corea 1.045
IE - Irlanda 1.006
SE - Svezia 891
VN - Vietnam 821
TR - Turchia 623
HK - Hong Kong 593
DE - Germania 536
UA - Ucraina 433
GB - Regno Unito 379
FR - Francia 349
BD - Bangladesh 323
IN - India 285
FI - Finlandia 211
CA - Canada 185
ID - Indonesia 140
AT - Austria 138
AR - Argentina 134
IQ - Iraq 119
JP - Giappone 113
PK - Pakistan 106
MX - Messico 105
CO - Colombia 89
NL - Olanda 83
ZA - Sudafrica 83
ES - Italia 82
BE - Belgio 73
VE - Venezuela 67
PL - Polonia 64
SA - Arabia Saudita 62
EC - Ecuador 60
CL - Cile 49
MY - Malesia 49
PH - Filippine 49
CH - Svizzera 42
JO - Giordania 37
NO - Norvegia 37
MA - Marocco 36
UZ - Uzbekistan 33
EG - Egitto 31
TN - Tunisia 29
KE - Kenya 27
DK - Danimarca 22
LT - Lituania 22
PY - Paraguay 21
AE - Emirati Arabi Uniti 20
AU - Australia 20
NP - Nepal 19
CZ - Repubblica Ceca 18
DZ - Algeria 18
ET - Etiopia 17
OM - Oman 17
AL - Albania 15
AZ - Azerbaigian 15
IL - Israele 15
IR - Iran 15
LU - Lussemburgo 14
PE - Perù 14
PS - Palestinian Territory 14
CR - Costa Rica 13
HN - Honduras 13
TH - Thailandia 13
TT - Trinidad e Tobago 13
BG - Bulgaria 11
JM - Giamaica 11
RO - Romania 11
RS - Serbia 11
TW - Taiwan 11
BO - Bolivia 10
KZ - Kazakistan 10
PA - Panama 10
UY - Uruguay 10
DO - Repubblica Dominicana 9
EU - Europa 9
PT - Portogallo 9
BA - Bosnia-Erzegovina 8
BH - Bahrain 8
HR - Croazia 8
HU - Ungheria 8
MD - Moldavia 8
LB - Libano 7
NG - Nigeria 7
GR - Grecia 6
KG - Kirghizistan 6
KW - Kuwait 6
LY - Libia 6
NI - Nicaragua 6
NZ - Nuova Zelanda 6
SN - Senegal 6
AO - Angola 5
BB - Barbados 5
BY - Bielorussia 5
CI - Costa d'Avorio 5
GE - Georgia 5
LV - Lettonia 4
Totale 37.591
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Città #
Ashburn 2.025
Dallas 1.557
Singapore 1.543
San Jose 1.272
Chandler 1.198
Council Bluffs 1.067
Pisa 1.057
Seoul 1.039
Dublin 998
Jacksonville 952
Moscow 782
Boardman 753
Hong Kong 519
New York 425
Los Angeles 401
Izmir 400
Hefei 364
Ann Arbor 302
The Dalles 302
Wilmington 275
Ho Chi Minh City 257
Beijing 256
Clifton 252
Boston 238
Milan 228
Millbury 207
Hanoi 194
Santa Clara 188
Kent 178
Chicago 157
Lauterbourg 156
Istanbul 153
Scuola 150
Mestre 143
Lawrence 132
San Mateo 130
Vienna 126
Washington 120
Ogden 112
São Paulo 106
Columbus 101
Tokyo 97
Munich 88
Düsseldorf 83
Jakarta 83
Woodbridge 81
Rome 80
Buffalo 79
Orem 79
Phoenix 79
Guangzhou 74
North Bergen 74
Marseille 71
Brooklyn 61
Helsinki 59
Seattle 58
Shanghai 58
San Giuliano Terme 57
Bremen 56
Montreal 56
Warsaw 56
Frankfurt am Main 55
Johannesburg 53
Voghera 53
Baghdad 51
Brussels 50
Figino 50
Da Nang 49
Salt Lake City 49
Amsterdam 45
Chennai 45
Houston 45
Florence 41
London 41
Mumbai 41
Stockholm 41
Mexico City 40
Atlanta 39
Lahore 38
San Francisco 37
Toronto 37
Denver 35
Haiphong 35
Dong Ket 34
Manchester 33
Poplar 33
Rio de Janeiro 33
Turku 33
Amman 31
Belo Horizonte 30
Bologna 30
Tashkent 30
Norwalk 29
San Paolo di Civitate 29
Fairfield 27
Wuhan 27
Ankara 25
Naples 25
Brasília 24
Jeddah 24
Totale 23.711
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Nome #
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 427
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches 360
A 4,4′-bis(2-benzoxazolyl)stilbene luminescent probe: Assessment of aggregate formation through photophysics experiments and quantum-chemical calculations 338
Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: the QM/FQFμ model 329
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane 328
A polarizable three-layer frozen density embedding/molecular mechanics approach 326
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution 324
The Amsterdam Modeling Suite 304
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution 302
Calculation of Molecular Properties in Solution 301
Amide Spectral Fingerprints are Hydrogen Bonding-Mediated 299
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles 298
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine 297
Multiscale Modeling of Surface Enhanced Fluorescence 295
Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution 295
Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures? 292
A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions 292
A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics 292
A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications 290
An Effective Fully Polarizable QM/MM Approach to Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solutions 290
Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation 289
Composti particolarmente catalizzatori di poliuretani 288
Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures 285
Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push–Pull Cationic Dyes as a Case Study 285
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems 284
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids 277
Absorption spectra of xanthines in aqueous solution: A computational study 276
Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation? 275
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 275
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol 272
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes 271
On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study 267
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions 266
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 264
A molecular twist on hydrophobicity 264
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model 262
Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects 261
Multilevel Density Functional Theory 260
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 257
Close-Up Look at Electronic Spectroscopic Signatures of Common Pharmaceuticals in Solution 255
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 255
NACYLUREA COMPOUNDS FOR PREPARING POLYURETHANES 255
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach 255
Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles 252
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone 252
Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling 252
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 250
Assessing the quality of QM/MM approaches to describe vacuo-to-water solvatochromic shifts 247
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian 247
The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? 246
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles : Linear and corrected linear response regimes 246
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects 243
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol 243
Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution 241
Fully Atomistic Modeling of Plasmonic Bimetallic Nanoparticles: Nanoalloys and Core-Shell Systems 238
Understanding the Structural and Binding Properties of Collagen: a Theoretical Perspective 237
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 (vol 123, artn no 114307, 2005) 236
Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts 232
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 230
Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study 230
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case 229
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian 228
The Electric Field Morphology of Plasmonic Picocavities 225
Duschinsky, Herzberg–Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene 223
Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect 217
Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches 217
Properties and Spectroscopies 217
Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects 216
Binding of SARS-CoV-2 to cell receptors: a tale of molecular evolution 215
Solvent effects on vibrational modes: ab initio calculation, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones 213
Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments 213
Graphene Plasmonics: Fully Atomistic Approach for Realistic Structures 213
Density-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase (vol 122, artn no 234314, 2005) 213
In silico design of graphene plasmonic hot-spots 212
Origin invariance in vibrational resonance Raman optical activity 211
Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study 209
Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model 208
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases 207
Investigation of electronic energy transfer in a BODIPY-decorated calix[4]arene 206
Deciphering the structure of deep eutectic solvents: A computational study from the solute's viewpoint 205
Modulation of the Optical Response of Polyethylene Films Containing Luminescent Perylene Chromophores 205
POLY 606-A Molecular Dynamics Approach to the Supramolecular Structure of Collagen and Related Binding Properties 204
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies 204
Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase 201
Mixed atomistic–implicit quantum/classical approach to molecular nanoplasmonics 199
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges 198
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 197
On the calculation of infrared intensities in solution within the Polarizable Continuum Model 196
Second-order Møller Plesset second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene 195
Combining theory and experiment to study the photo-oxidation of polyethylene and polypropylene 195
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches 194
The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study 193
Computational Insights into the Adsorption of Ligands on Gold Nanosurfaces 193
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach 192
Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects 191
Molecular spectroscopy of aqueous solutions: a theoretical perspective 190
Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems 190
Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman 190
Dissecting Bonding Interactions in Cysteine Dimers 189
Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution 189
Totale 24.801
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Categoria #
all - tutte 178.272
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 178.272
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2021/20221.252 0 0 8 65 115 29 36 95 90 156 33 625
2022/20235.114 317 422 252 409 348 463 24 1.144 1.459 36 118 122
2023/20242.006 145 61 197 51 112 545 102 97 186 100 30 380
2024/20256.379 261 140 291 431 858 167 226 289 1.291 440 889 1.096
2025/202617.576 1.098 1.239 2.303 1.796 1.444 901 2.581 1.106 2.464 1.264 837 543
2026/20271.688 778 519 391 0 0 0 0 0 0 0 0 0
Totale 38.323