CAPPELLI, Chiara
 Distribuzione geografica
Continente #
EU - Europa 920
NA - Nord America 516
AS - Asia 147
AF - Africa 10
SA - Sud America 3
Totale 1.596
Nazione #
US - Stati Uniti d'America 504
IT - Italia 366
IE - Irlanda 253
SE - Svezia 95
DE - Germania 56
AT - Austria 50
VN - Vietnam 42
IN - India 18
JP - Giappone 17
CN - Cina 16
RU - Federazione Russa 14
BE - Belgio 13
HK - Hong Kong 13
ES - Italia 11
FR - Francia 10
IR - Iran 9
CZ - Repubblica Ceca 8
NL - Olanda 8
PK - Pakistan 7
GB - Regno Unito 6
MX - Messico 6
TH - Thailandia 6
CA - Canada 5
PL - Polonia 5
PT - Portogallo 5
LU - Lussemburgo 4
TR - Turchia 4
UA - Ucraina 4
CM - Camerun 3
DK - Danimarca 3
DZ - Algeria 3
FI - Finlandia 3
BR - Brasile 2
CH - Svizzera 2
GH - Ghana 2
ID - Indonesia 2
IL - Israele 2
SG - Singapore 2
TW - Taiwan 2
ZA - Sudafrica 2
BD - Bangladesh 1
BH - Bahrain 1
HN - Honduras 1
HR - Croazia 1
HU - Ungheria 1
IQ - Iraq 1
KR - Corea 1
PH - Filippine 1
QA - Qatar 1
RO - Romania 1
RS - Serbia 1
SA - Arabia Saudita 1
UY - Uruguay 1
Totale 1.596
Città #
Dublin 252
Ashburn 224
Stockholm 94
San Giuliano Terme 76
Boardman 62
Pisa 43
Dong Ket 42
Vienna 39
Voghera 33
Milan 29
Council Bluffs 26
Scuola 26
Fleming Island 17
Bremen 15
Frankfurt am Main 10
Rome 10
Palo Alto 8
Seattle 7
Tübingen 7
Bangkok 6
Bengaluru 6
Cambridge 6
Livorno 6
Bologna 5
Central 5
Houston 5
Islamabad 5
Porto 5
Brooklyn 4
Durham 4
Kowloon 4
Paris 4
Tehran 4
Tokyo 4
Trieste 4
Ancona 3
Bitterfeld-Wolfen 3
Bochum 3
Chicago 3
Fairfield 3
Gatchina 3
Highland Park 3
London 3
Lucca 3
Luxembourg 3
Mountain View 3
New York 3
St Petersburg 3
Udine 3
Wuxi 3
Accra 2
Aguascalientes 2
Alquiza 2
Amsterdam 2
Andover 2
Ann Arbor 2
Bamenda 2
Barcelona 2
Berlin 2
Brno 2
Edmonton 2
Essen 2
Faisalabad 2
Graz 2
Hamden 2
Jaipur 2
Johannesburg 2
La Mesa 2
Lappeenranta 2
Marburg 2
Marina di Ginosa 2
Merkez 2
Monza 2
Mumbai 2
Norfolk 2
Norwalk 2
Odense 2
Osimo 2
Padova 2
Pescara 2
Reims 2
Shibakoen 2
Taipei 2
Taurianova 2
Toronto 2
Trento 2
Valencia 2
Washington 2
Wilmington 2
Yokohama 2
Agrate Brianza 1
Albuquerque 1
Ames 1
Arbovale 1
Arezzo 1
Artena 1
Bad Friedrichshall 1
Basel 1
Bedford 1
Belgrade 1
Totale 1.232
Nome #
On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study, file e3aacdfe-3956-4c98-e053-3705fe0acb7e 132
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches, file e3aacdfe-48b1-4c98-e053-3705fe0acb7e 97
Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects, file e3aacdfd-f8c3-4c98-e053-3705fe0acb7e 70
Strain-Induced Plasmon Confinement in Polycrystalline Graphene, file f7a42244-2975-4af1-ac5e-98ce16967f68 64
Amide Spectral Fingerprints are Hydrogen Bonding-Mediated, file e3aacdfe-a130-4c98-e053-3705fe0acb7e 54
Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push–Pull Cationic Dyes as a Case Study, file e3aacdfe-48af-4c98-e053-3705fe0acb7e 51
Origin invariance in vibrational resonance Raman optical activity, file e3aacdfe-364e-4c98-e053-3705fe0acb7e 45
Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman, file e3aacdfe-7b63-4c98-e053-3705fe0acb7e 45
Do We Really Need Quantum Mechanics to Describe Plasmonic Properties of Metal Nanostructures?, file 1f9cbd2c-d3fa-4b52-a523-acc89cdb25af 44
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges, file e3aacdfe-2143-4c98-e053-3705fe0acb7e 38
An Effective Fully Polarizable QM/MM Approach to Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solutions, file e3aacdfe-4157-4c98-e053-3705fe0acb7e 37
Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects, file e3aacdfd-f5ee-4c98-e053-3705fe0acb7e 36
Mixed quantum/classical approach to surface-enhanced spectroscopies, file 5e91a655-76c1-4e31-9e32-9dfc27b1c8da 35
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane, file e3aacdfe-2cc7-4c98-e053-3705fe0acb7e 33
Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects, file e3aacdfd-f8c4-4c98-e053-3705fe0acb7e 32
Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: the QM/FQFμ model, file 4cc35af5-a15b-48e1-877b-2eb61c1f8184 29
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds, file e3aacdfe-364c-4c98-e053-3705fe0acb7e 29
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution, file e3aacdfe-3650-4c98-e053-3705fe0acb7e 29
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects, file e3aacdfe-86ed-4c98-e053-3705fe0acb7e 28
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, file e3aacdfe-3957-4c98-e053-3705fe0acb7e 26
A polarizable three-layer frozen density embedding/molecular mechanics approach, file e3aacdfe-5a34-4c98-e053-3705fe0acb7e 26
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane, file e3aacdfe-2cc8-4c98-e053-3705fe0acb7e 23
Origin invariance in vibrational resonance Raman optical activity, file e3aacdfe-364f-4c98-e053-3705fe0acb7e 23
Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution, file e3aacdfe-400c-4c98-e053-3705fe0acb7e 23
Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures, file e3aacdfe-6acc-4c98-e053-3705fe0acb7e 23
Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts, file e3aacdfe-7483-4c98-e053-3705fe0acb7e 22
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds, file e3aacdfe-364d-4c98-e053-3705fe0acb7e 21
A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics, file e3aacdfe-3958-4c98-e053-3705fe0acb7e 21
Multilevel Density Functional Theory, file e3aacdfe-2145-4c98-e053-3705fe0acb7e 20
A molecular twist on hydrophobicity, file e3aacdfe-6dbe-4c98-e053-3705fe0acb7e 20
A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications, file e3aacdfe-8698-4c98-e053-3705fe0acb7e 20
Binding of SARS-CoV-2 to cell receptors: a tale of molecular evolution, file e3aacdfd-f461-4c98-e053-3705fe0acb7e 19
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach, file e3aacdfe-874c-4c98-e053-3705fe0acb7e 19
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions, file e3aacdfe-9585-4c98-e053-3705fe0acb7e 19
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes, file e3aacdfe-8f96-4c98-e053-3705fe0acb7e 18
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case, file e3aacdfe-83e5-4c98-e053-3705fe0acb7e 17
Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems, file e3aacdfd-f3c1-4c98-e053-3705fe0acb7e 16
Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation?, file 740e2a17-1a84-458e-a159-01b9505bf65b 15
Assessing the quality of QM/MM approaches to describe vacuo-to-water solvatochromic shifts, file db614afd-ce92-4c27-aeee-54b13a8ba627 15
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles, file e3aacdfe-b964-4c98-e053-3705fe0acb7e 15
Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study, file e3aacdfe-c0b5-4c98-e053-3705fe0acb7e 15
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems, file 1b09fe93-9354-487d-8766-e74878ad8aa3 13
A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications, file e3aacdfe-8699-4c98-e053-3705fe0acb7e 13
Formation and evolution of C-C, C-O, C[double bond, length as m-dash]O and C-N bonds in chemical reactions of prebiotic interest, file 64c3af4b-8325-462a-8145-085fec672797 12
Multiple Facets of Modeling Electronic Absorption Spectra of Systems in Solution, file 744a418e-b4a2-4fbc-8eb9-2ab11fbf19fa 12
Fully Atomistic Modeling of Plasmonic Bimetallic Nanoparticles: Nanoalloys and Core-Shell Systems, file 8db14654-c71b-49e1-a64a-0b79ac98a58a 12
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case, file e3aacdfe-83e6-4c98-e053-3705fe0acb7e 12
Continuum vs. atomistic approaches to computational spectroscopy of solvated systems, file d56ff15f-2c33-41d2-9307-17b2d2eae5e0 11
On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor, file e3aacdfe-58ee-4c98-e053-3705fe0acb7e 11
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects, file e3aacdfe-86ee-4c98-e053-3705fe0acb7e 11
In silico design of graphene plasmonic hot-spots, file e3aacdfe-b887-4c98-e053-3705fe0acb7e 11
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects, file e3aacdfe-86ef-4c98-e053-3705fe0acb7e 10
Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution, file fd7e300b-f8f5-40f3-a78d-5b5f6ed3ad32 10
Two-dimensional infrared spectroscopy of Glycine-L-Alanine-Methylamide, file dca54e8c-0cb8-409f-99b3-b0683a09126c 8
Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution, file 024a791d-a979-41b0-bfed-8fc268ca407b 7
Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems, file 39087be5-7afd-423a-89ee-e3a36c775608 7
UV-Resonance Raman Spectra of Systems in Complex Environments: A Multiscale Modeling Applied to Doxorubicin Intercalated into DNA, file 202482c8-5891-4241-90d6-13d1bf6c5e3b 6
Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution, file 4560e222-a793-464b-ae61-363d5fcac875 5
Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation?, file e3aacdfe-1d3a-4c98-e053-3705fe0acb7e 5
Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: the QM/FQFμ model, file e3aacdfe-1f04-4c98-e053-3705fe0acb7e 5
QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models, file 8c3a035c-962f-4f93-a8ec-fab21435b4b1 4
Towards a cost-effective modeling of fluorescence in the condensed phase, file dd6e1868-7ffa-49d5-827f-64146fde3585 4
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution, file e3aacdfe-213d-4c98-e053-3705fe0acb7e 4
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems, file e3aacdfe-22c6-4c98-e053-3705fe0acb7e 4
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches, file e3aacdfe-7570-4c98-e053-3705fe0acb7e 4
Two-dimensional infrared spectroscopy of Glycine-L-Alanine-Methylamide, file 7d3ae8f3-6fa1-4acc-a7b6-607022c25c6f 3
The Role of Spike Protein Mutations in the Infectious Power of SARS‐COV‐2 Variants: A Molecular Interaction Perspective, file 8386cda4-2241-47b0-a61a-5b08b8eb5661 3
Dissecting Bonding Interactions in Cysteine Dimers, file c836eec7-9bc7-4532-82f5-6263d15aba40 3
Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions, file e3aacdfe-213b-4c98-e053-3705fe0acb7e 3
Evaluation of Hyperpolarizability from the Solvatochromic Method: Thiophene Containing Push–Pull Cationic Dyes as a Case Study, file e3aacdfe-4156-4c98-e053-3705fe0acb7e 3
Correction to “Going Beyond the Limits of Classical Atomistic Modeling of Plasmonic Nanostructures”, file 277911a3-e7eb-4adb-9451-66aa80ff34bc 2
Interactions and reactivity in crystalline intermediates of mechanochemical cyclorhodation reactions, file 88614332-b113-440d-b917-a8dfe20d9e29 2
Multiscale frozen density embedding/molecular mechanics approach for simulating magnetic response properties of solvated systems, file d63b4dd0-0303-454d-8912-c602ea17fc2b 2
Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes, file e3aacdfe-199e-4c98-e053-3705fe0acb7e 2
A 4,4′-bis(2-benzoxazolyl)stilbene luminescent probe: Assessment of aggregate formation through photophysics experiments and quantum-chemical calculations, file e3aacdfe-1f07-4c98-e053-3705fe0acb7e 2
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches, file e3aacdfe-2139-4c98-e053-3705fe0acb7e 2
On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor, file e3aacdfe-9a49-4c98-e053-3705fe0acb7e 2
Water maintains the UV-vis spectral features during the insertion of anionic Naproxen and Ibuprofen into model cell membranes, file 45dfd79b-f69b-4316-b0b5-e967649c45a2 1
Mixed quantum/classical approach to surface-enhanced spectroscopies, file 4e5ba289-2ff7-4f18-a5cc-fe3f32644e2d 1
Dissecting Bonding Interactions in Cysteine Dimers, file 9c91f325-dabd-4847-9476-4c5a77b89c70 1
Computational Insights into the Adsorption of Ligands on Gold Nanosurfaces, file c7c63684-8810-4fe8-8e24-274840844167 1
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles, file e3aacdfe-2141-4c98-e053-3705fe0acb7e 1
An Effective Fully Polarizable QM/MM Approach to Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solutions, file e3aacdfe-21b9-4c98-e053-3705fe0acb7e 1
Absorption spectra of xanthines in aqueous solution: A computational study, file e3aacdfe-8ac0-4c98-e053-3705fe0acb7e 1
Thermodynamics and Intermolecular Interactions during the Insertion of Anionic Naproxen into Model Cell Membranes, file e89b0176-a365-4a9f-8c91-43823b4ea655 1
Totale 1.602
Categoria #
all - tutte 3.829
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 3.829


Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2020/202165 0 0 0 0 2 0 3 8 0 6 2 44
2021/202278 0 6 0 5 13 7 3 7 1 11 4 21
2022/2023880 53 14 29 62 34 45 47 68 296 22 168 42
2023/2024579 75 47 34 60 47 15 217 73 11 0 0 0
Totale 1.602