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Computational design, synthesis, and mechanochromic properties of new thiophene-based π-conjugated chromophores.Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study.Modeling the solvation of peptides. The case of (s)-N-acetylproline amide in liquid water.Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems.Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects.Duschinsky, Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene.The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?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.Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model.Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase.An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane.How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media.Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol.A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications.Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds.Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine.Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore.Conformational analysis of Gly-Ala-NHMe in D(2)O and DMSO solutions: a two-dimensional infrared spectroscopy study.Density-functional and electron correlated study of five linear birefringences--Kerr, Cotton-Mouton, Buckingham, Jones, and magnetoelectric--in gaseous benzene.Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase.Modulation of the optical response of polyethylene films containing luminescent perylene chromophores.Computational study of conformational and chiroptical properties of (2R,3S,4R)-(+)-3,3',4,4',7-flavanpentol.Dichroic properties of bis(benzoxazolyl)stilbene and bis(benzoxazolyl)thiophene dispersed into oriented polyethylene films: a combined experimental and density functional theory approach.Solvent effects on Raman optical activity spectra calculated using the polarizable continuum model.Ab initio study of the magneto-optical rotation of diastereoisomers.A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches.Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation.On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation.Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test caseModelling vibrational coupling in DNA oligomers: a computational strategy combining QM and continuum solvation modelsCavity field effects within a polarizable continuum model of solvation: Application to the calculation of electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanoneModeling solvent effects on chiroptical propertiesFrom Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical ProcessesProperties of Excited States of Molecules in Solution Described with Continuum Solvation ModelsToward a Quantum-Mechanical Description of 2D-IR Spectra of Solvated Systems: The Vibrational Mode Coupling within A Polarizable Continuum ModelStructures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional TheoryA quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phaseProperties and SpectroscopiesInfrared linear dichroism in stretched films: Quantum mechanical approach within the polarizable continuum model
P50
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P50
description
hulumtuese
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Chiara Cappelli
@ast
Chiara Cappelli
@en
Chiara Cappelli
@es
Chiara Cappelli
@it
Chiara Cappelli
@nl
Chiara Cappelli
@sl
type
label
Chiara Cappelli
@ast
Chiara Cappelli
@en
Chiara Cappelli
@es
Chiara Cappelli
@it
Chiara Cappelli
@nl
Chiara Cappelli
@sl
prefLabel
Chiara Cappelli
@ast
Chiara Cappelli
@en
Chiara Cappelli
@es
Chiara Cappelli
@it
Chiara Cappelli
@nl
Chiara Cappelli
@sl
P1053
E-7737-2010
P106
P1153
7003732280
P21
P31
P3829
P496
0000-0002-4872-4505