CAPPELLI, Chiara

CAPPELLI, Chiara  

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Titolo Data di pubblicazione Autori Tipo File
A 4,4′-bis(2-benzoxazolyl)stilbene luminescent probe: Assessment of aggregate formation through photophysics experiments and quantum-chemical calculations 1-gen-2018 Ambrosetti, MatteoCappelli, ChiaraPucci, Andrea + 1.1 Articolo in rivista
A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics 1-gen-2019 Giovannini, TommasoCORNI, StefanoCappelli, Chiara + 1.1 Articolo in rivista
An ab-initio study of the magneto-optical rotation of diastereoisomers 1-gen-2008 CAPPELLI, Chiara + 1.1 Articolo in rivista
Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach 1-gen-2022 Lafiosca P.Gomez S.Giovannini T.Cappelli C. 1.1 Articolo in rivista
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model 1-gen-2013 Cappelli, CBARONE, Vincenzo + 4.2 Abstract in Atti di convegno
Absorption spectra of xanthines in aqueous solution: A computational study 1-gen-2020 Gomez S.Giovannini T.Cappelli C. 1.1 Articolo in rivista
Amide Spectral Fingerprints are Hydrogen Bonding-Mediated 1-gen-2022 Gómez, SaraEgidi, FrancoGiovannini, TommasoCappelli, Chiara + 1.1 Articolo in rivista
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian 1-gen-2012 CAPPELLI, ChiaraDE MITRI, NICOLABARONE, Vincenzo + 1.1 Articolo in rivista
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges 1-gen-2015 CAPPELLI, ChiaraBARONE, Vincenzo + 1.1 Articolo in rivista
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 1-gen-2013 TASINATO, NicolaCAPPELLI, ChiaraBARONE, Vincenzo + 1.1 Articolo in rivista
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 1-gen-2014 EGIDI, FRANCOCAPPELLI, ChiaraBARONE, Vincenzo + 1.1 Articolo in rivista
Binding of SARS-CoV-2 to cell receptors: a tale of molecular evolution 1-gen-2020 Gomez, SaraEgidi, FrancoCappelli, Chiara + 1.1 Articolo in rivista
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case 1-gen-2012 CAPPELLI, Chiara + 1.1 Articolo in rivista
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles 1-gen-2019 Giovannini T.GRAZIOLI, LauraAmbrosetti M.Cappelli C. 1.1 Articolo in rivista
Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects 1-gen-2020 Marrazzini, GioiaGiovannini, TommasoEgidi, FrancoCappelli, Chiara 1.1 Articolo in rivista
Calculation of Molecular Properties in Solution 1-gen-2015 EGIDI, FRANCOCAPPELLI, Chiara 2.1 Contributo in volume (Capitolo o Saggio)
Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation? 1-gen-2016 GIOVANNINI, TOMMASOCAPPELLI, Chiara + 1.1 Articolo in rivista
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone 1-gen-2011 CAPPELLI, Chiara + 1.1 Articolo in rivista
Characterization of Supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations 1-gen-2006 CAPPELLI, Chiara + 1.1 Articolo in rivista
Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations 1-gen-2014 CAPPELLI, Chiara + 1.1 Articolo in rivista