CAPPELLI, Chiara
 Distribuzione geografica
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Continente #
NA - Nord America 14.526
EU - Europa 9.548
AS - Asia 9.150
SA - Sud America 1.573
AF - Africa 309
OC - Oceania 27
Continente sconosciuto - Info sul continente non disponibili 15
Totale 35.148
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Nazione #
US - Stati Uniti d'America 14.207
RU - Federazione Russa 2.773
SG - Singapore 2.690
IT - Italia 2.281
CN - Cina 2.052
BR - Brasile 1.145
KR - Corea 1.052
IE - Irlanda 1.013
SE - Svezia 896
VN - Vietnam 816
TR - Turchia 626
HK - Hong Kong 589
DE - Germania 538
UA - Ucraina 434
GB - Regno Unito 378
FR - Francia 338
IN - India 279
FI - Finlandia 211
BD - Bangladesh 157
CA - Canada 155
AT - Austria 138
ID - Indonesia 135
AR - Argentina 133
IQ - Iraq 120
JP - Giappone 107
PK - Pakistan 106
MX - Messico 94
ZA - Sudafrica 83
ES - Italia 79
NL - Olanda 79
CO - Colombia 78
BE - Belgio 72
PL - Polonia 63
VE - Venezuela 62
SA - Arabia Saudita 61
EC - Ecuador 55
PH - Filippine 47
CL - Cile 44
MY - Malesia 43
CH - Svizzera 39
JO - Giordania 37
MA - Marocco 36
NO - Norvegia 36
UZ - Uzbekistan 33
EG - Egitto 31
KE - Kenya 28
TN - Tunisia 28
DK - Danimarca 22
LT - Lituania 21
PY - Paraguay 21
AE - Emirati Arabi Uniti 19
AU - Australia 19
NP - Nepal 18
DZ - Algeria 17
ET - Etiopia 17
OM - Oman 17
AL - Albania 15
AZ - Azerbaigian 15
IL - Israele 15
IR - Iran 15
CZ - Repubblica Ceca 14
PE - Perù 14
PS - Palestinian Territory 14
LU - Lussemburgo 13
BG - Bulgaria 11
RS - Serbia 11
BO - Bolivia 10
RO - Romania 10
UY - Uruguay 10
BH - Bahrain 9
DO - Repubblica Dominicana 9
EU - Europa 9
KZ - Kazakistan 9
HU - Ungheria 8
TH - Thailandia 8
TT - Trinidad e Tobago 8
TW - Taiwan 8
HN - Honduras 7
JM - Giamaica 7
LB - Libano 7
MD - Moldavia 7
NG - Nigeria 7
PA - Panama 7
PT - Portogallo 7
BA - Bosnia-Erzegovina 6
CR - Costa Rica 6
GR - Grecia 6
HR - Croazia 6
KG - Kirghizistan 6
KW - Kuwait 6
LY - Libia 6
NZ - Nuova Zelanda 6
SN - Senegal 6
AO - Angola 5
GE - Georgia 5
BB - Barbados 4
BY - Bielorussia 4
CI - Costa d'Avorio 4
LV - Lettonia 4
MN - Mongolia 4
Totale 35.036
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Città #
Ashburn 1.943
Dallas 1.561
Singapore 1.529
San Jose 1.251
Chandler 1.207
Seoul 1.046
Dublin 1.006
Pisa 1.002
Jacksonville 958
Moscow 783
Boardman 757
Hong Kong 516
New York 413
Izmir 406
Los Angeles 372
Hefei 366
The Dalles 303
Ann Arbor 302
Wilmington 274
Ho Chi Minh City 255
Beijing 243
Boston 237
Millbury 208
Hanoi 192
Kent 179
Lauterbourg 157
Istanbul 154
Scuola 151
Milan 149
Chicago 145
Santa Clara 145
Mestre 143
Council Bluffs 135
Lawrence 133
San Mateo 131
Vienna 126
Ogden 113
Washington 111
São Paulo 110
Columbus 102
Tokyo 94
Munich 88
Düsseldorf 83
Jakarta 83
Woodbridge 80
Orem 78
Guangzhou 74
North Bergen 74
Marseille 71
Buffalo 67
Helsinki 58
Bremen 57
San Giuliano Terme 57
Shanghai 57
Montreal 55
Warsaw 55
Brooklyn 54
Frankfurt am Main 54
Seattle 54
Johannesburg 53
Voghera 53
Baghdad 51
Brussels 50
Da Nang 49
Salt Lake City 47
Amsterdam 45
Chennai 45
Houston 44
Stockholm 42
London 40
Mumbai 40
Rome 40
Atlanta 38
Lahore 38
Haiphong 35
Dong Ket 34
Mexico City 34
Turku 34
Manchester 33
Poplar 33
San Francisco 33
Denver 32
Toronto 32
Amman 31
Rio de Janeiro 31
Belo Horizonte 30
Tashkent 30
Florence 29
San Paolo di Civitate 29
Phoenix 28
Fairfield 27
Norwalk 27
Wuhan 27
Ankara 24
Jeddah 24
Berlin 23
Nairobi 23
Trondheim 23
Bologna 22
Brasília 22
Totale 22.032
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Nome #
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 410
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches 343
A 4,4′-bis(2-benzoxazolyl)stilbene luminescent probe: Assessment of aggregate formation through photophysics experiments and quantum-chemical calculations 322
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution 311
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane 304
A polarizable three-layer frozen density embedding/molecular mechanics approach 299
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution 294
Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: the QM/FQFμ model 290
Calculation of Molecular Properties in Solution 289
Amide Spectral Fingerprints are Hydrogen Bonding-Mediated 287
Multiscale Modeling of Surface Enhanced Fluorescence 285
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine 285
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles 284
A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics 282
The Amsterdam Modeling Suite 280
Composti particolarmente catalizzatori di poliuretani 280
A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions 279
Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution 278
Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push–Pull Cationic Dyes as a Case Study 278
An Effective Fully Polarizable QM/MM Approach to Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solutions 274
Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures? 273
Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures 271
A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications 270
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems 269
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol 262
Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation? 262
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 262
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes 262
Absorption spectra of xanthines in aqueous solution: A computational study 261
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids 260
Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation 258
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions 255
On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study 252
Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects 251
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 249
A molecular twist on hydrophobicity 249
Multilevel Density Functional Theory 248
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model 246
NACYLUREA COMPOUNDS FOR PREPARING POLYURETHANES 244
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 243
Close-Up Look at Electronic Spectroscopic Signatures of Common Pharmaceuticals in Solution 241
Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles 241
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 241
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach 241
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian 236
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 236
Simulating vertical excitation energies of solvated dyes: From continuum to polarizable discrete modeling 235
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone 234
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol 234
The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? 233
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles : Linear and corrected linear response regimes 233
Assessing the quality of QM/MM approaches to describe vacuo-to-water solvatochromic shifts 228
Fully Atomistic Modeling of Plasmonic Bimetallic Nanoparticles: Nanoalloys and Core-Shell Systems 228
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects 227
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 (vol 123, artn no 114307, 2005) 225
Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution 223
Understanding the Structural and Binding Properties of Collagen: a Theoretical Perspective 222
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 220
Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts 219
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case 217
Linear response theory and electronic transition energies for a fully polarizable QM/Classical Hamiltonian 214
Plasmonic Resonances of Metal Nanoparticles: Atomistic vs. Continuum Approaches 212
Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study 208
Duschinsky, Herzberg–Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene 207
Properties and Spectroscopies 207
Binding of SARS-CoV-2 to cell receptors: a tale of molecular evolution 205
Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect 204
Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments 204
Origin invariance in vibrational resonance Raman optical activity 203
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects 201
Graphene Plasmonics: Fully Atomistic Approach for Realistic Structures 201
Density-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase (vol 122, artn no 234314, 2005) 199
Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study 199
Solvent effects on vibrational modes: ab initio calculation, scaling and solvent functions with applications to the carbonyl stretch of dialkyl ketones 197
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases 197
Deciphering the structure of deep eutectic solvents: A computational study from the solute's viewpoint 195
Modulation of the Optical Response of Polyethylene Films Containing Luminescent Perylene Chromophores 194
ORG/CTC-KN-01 Bridging the Gap between Theory and Experiment: Modeling Chiroptical Properties and Spectroscopies 194
Investigation of electronic energy transfer in a BODIPY-decorated calix[4]arene 193
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges 193
Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase 191
Infrared Linear Dichroism in Stretched Films: Quantum Mechanical Approach Within the Polarizable Continuum Model 190
Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects 190
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case 189
POLY 606-A Molecular Dynamics Approach to the Supramolecular Structure of Collagen and Related Binding Properties 187
The infrared and vibrational circular dichroism spectra of (S)proline in water: an ab initio study 185
On the calculation of infrared intensities in solution within the Polarizable Continuum Model 185
Second-order Møller Plesset second derivatives for the Polarizable Continuum Model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene 185
Computational Insights into the Adsorption of Ligands on Gold Nanosurfaces 184
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach 182
Molecular spectroscopy of aqueous solutions: a theoretical perspective 179
The Electronic Circular Dichroism of Nicotine in Aqueous Solution: a Test Case for Continuum and Explicit-Continuum approaches 179
Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects 178
Excitation dynamics in hetero-bichromophoric calixarene systems 178
David Bishop approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules 177
Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution 176
Integrated QM/polarizable MM/continuum approaches to model chiroptical properties of strongly interacting solute-solvent systems 176
Evolution of Bonding During the Insertion of Anionic Ibuprofen Into Model Cell Membranes 175
Fully Polarizable Multiconfigurational Self-Consistent Field/Fluctuating Charges Approach 174
Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman 174
Totale 23.376
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Categoria #
all - tutte 152.685
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 152.685
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2020/2021242 0 0 0 0 0 0 0 0 0 0 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
2024/20256.410 261 141 293 433 862 167 226 289 1.300 442 894 1.102
2025/202616.572 1.105 1.248 2.317 1.806 1.451 904 2.589 1.108 2.481 1.270 293 0
Totale 35.748