Vibronic transitions in large molecular systems: rigorous prescreening conditions for Franck-Condon factors.
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Conformational Analysis of an Antibacterial Cyclodepsipeptide Active against Mycobacterium tuberculosis by a Combined ROE and RDC Analysis.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.Quantum chemical description of absorption properties and excited-state processes in photosynthetic systems.Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.Application of vibrational correlation formalism to internal conversion rate: case study of Cu(n) (n = 3, 6, and 9) and H2/Cu3.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.Vibronic Boson Sampling: Generalized Gaussian Boson Sampling for Molecular Vibronic Spectra at Finite TemperaturePerturbative calculation of Franck-Condon integrals: new hints for a rational implementation.Time-dependent approach to spin-vibronic coupling: implementation and assessment.Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case.Vibrationally resolved absorption, emission and resonance Raman spectra of diamondoids: a study based on time-dependent correlation functions.Cumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles.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.Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution.Synthesis of 5-Acyl-2-Amino-3-Cyanothiophenes: Chemistry and Fluorescent Properties.Vibronic-structure tracking: a shortcut for vibrationally resolved UV/Vis-spectra calculations.Joint theoretical and experimental study on the phosphorescence of 2,2'-bithiophene.Quantum dynamics of electronic transitions with Gauss-Hermite wave packets.Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation.Vibronic couplings and coherent electron transfer in bridged systems.Application of time-independent cumulant expansion to calculation of Franck-Condon profiles for large molecular systems.Quantum optical emulation of molecular vibronic spectroscopy using a trapped-ion device.Ground and excited states of zinc phthalocyanine, zinc tetrabenzoporphyrin, and azaporphyrin analogs using DFT and TDDFT with Franck-Condon analysis.Boson sampling for molecular vibronic spectraAssessment of mode-mixing and Herzberg-Teller effects on two-photon absorption and resonance hyper-Raman spectra from a time-dependent approachThe Simulation of UV-Vis Spectroscopy with Computational MethodsGoing beyond the vertical approximation with time-dependent density functional theoryTheoretische Chemie 2009Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model
P2860
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P2860
Vibronic transitions in large molecular systems: rigorous prescreening conditions for Franck-Condon factors.
description
2007 nî lūn-bûn
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2007年の論文
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2007年学术文章
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2007年学术文章
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2007年学术文章
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2007年学术文章
@zh-hans
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@zh-my
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2007年學術文章
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name
Vibronic transitions in large ...... ons for Franck-Condon factors.
@en
Vibronic transitions in large ...... ons for Franck-Condon factors.
@nl
type
label
Vibronic transitions in large ...... ons for Franck-Condon factors.
@en
Vibronic transitions in large ...... ons for Franck-Condon factors.
@nl
prefLabel
Vibronic transitions in large ...... ons for Franck-Condon factors.
@en
Vibronic transitions in large ...... ons for Franck-Condon factors.
@nl
P2093
P356
P1476
Vibronic transitions in large ...... ons for Franck-Condon factors.
@en
P2093
P304
P356
10.1063/1.2805398
P407
P577
2007-12-01T00:00:00Z