about
Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate).The gas phase anisole dimer: a combined high-resolution spectroscopy and computational study of a stacked molecular system.Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine.Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin-Mg(II)/Al(III) complexes.Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study.Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence.Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases.Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects.Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment.CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.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.Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical ActivityNew developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra.Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems.Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3](2+) as a case studyAn integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane.Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer.Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane.Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol.Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study.A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects.Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine.Circular dichroism and optical rotation of lactamide and 2-aminopropanol in aqueous solution.Glycine conformers: a never-ending story?Noncovalent interactions in the gas phase: the anisole-phenol complex.Multipolar symmetric squaraines with large two-photon absorption cross-sections in the NIR region.Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case.Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.General formulation of vibronic spectroscopy in internal coordinates.Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: the Qx band of porphyrin as a case study.A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies.A multifrequency virtual spectrometer for complex bio-organic systems: vibronic and environmental effects on the UV/Vis spectrum of chlorophyll a.Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution.Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods.Accurate Simulation of Resonance-Raman Spectra of Flexible Molecules: An Internal Coordinates Approach.Benchmarking TD-DFT against Vibrationally Resolved Absorption Spectra at Room Temperature: 7-Aminocoumarins as Test Cases.Accurate spectroscopic characterization of oxirane: a valuable route to its identification in Titan's atmosphere and the assignment of unidentified infrared bands
P50
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P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Julien Bloino
@ast
Julien Bloino
@en
Julien Bloino
@es
Julien Bloino
@it
Julien Bloino
@nl
Julien Bloino
@sl
type
label
Julien Bloino
@ast
Julien Bloino
@en
Julien Bloino
@es
Julien Bloino
@it
Julien Bloino
@nl
Julien Bloino
@sl
prefLabel
Julien Bloino
@ast
Julien Bloino
@en
Julien Bloino
@es
Julien Bloino
@it
Julien Bloino
@nl
Julien Bloino
@sl
P1053
B-5434-2013
P106
P1153
16028167300
P21
P31
P3829
P496
0000-0003-4245-4695