General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects.
about
Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate).Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data.Application of vibrational correlation formalism to internal conversion rate: case study of Cu(n) (n = 3, 6, and 9) and H2/Cu3.Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.Vibronic bandshape of the absorption spectra of dibenzoylmethanatoboron difluoride derivatives: analysis based on ab initio calculations.Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges.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.Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.The Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane.A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects.Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.General formulation of vibronic spectroscopy in internal coordinates.Cumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles.General Approach to Coupled Reactive Smoluchowski Equations: Integration and Application of Discrete Variable Representation and Generalized Coordinate Methods to Diffusive Problems.Dynamics of excited state proton transfer in nitro substituted 10-hydroxybenzo[h]quinolines.Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification.Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones.Vibrationally resolved electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy.Vibronic-structure tracking: a shortcut for vibrationally resolved UV/Vis-spectra calculations.Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics.Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation.The shape of the electronic circular dichroism spectrum of (2,6-dimethylphenyl)(phenyl)methanol: interplay between conformational equilibria and vibronic effects.The lineshape of the electronic spectrum of the green fluorescent protein chromophore, part I: gas phase.The lineshape of the electronic spectrum of the green fluorescent protein chromophore, part II: solution phase.Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations.A multifrequency virtual spectrometer for complex bio-organic systems: vibronic and environmental effects on the UV/Vis spectrum of chlorophyll a.Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental and theoretical assessment.Ground and excited states of zinc phthalocyanine, zinc tetrabenzoporphyrin, and azaporphyrin analogs using DFT and TDDFT with Franck-Condon analysis.Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.Computational Tools for Structure, Spectroscopy and ThermochemistryGoing beyond the vertical approximation with time-dependent density functional theory
P2860
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P2860
General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
2013年论文
@zh
2013年论文
@zh-cn
name
General Time Dependent Approac ...... eller, and Duschinsky Effects.
@en
type
label
General Time Dependent Approac ...... eller, and Duschinsky Effects.
@en
prefLabel
General Time Dependent Approac ...... eller, and Duschinsky Effects.
@en
P50
P356
P1476
General Time Dependent Approac ...... eller, and Duschinsky Effects.
@en
P2093
Alberto Baiardi
Julien Bloino
P304
P356
10.1021/CT400450K
P577
2013-08-27T00:00:00Z