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.

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.

Item
http://www.wikidata.org/entity/Q40342546
Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases.Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3](2+) as a case studyEffective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.The Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects.General formulation of vibronic spectroscopy in internal coordinates.Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects.Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation.Comparative assessment of density functional methods for evaluating essential parameters to simulate SERS spectra within the excited state energy gradient approximation.A multifrequency virtual spectrometer for complex bio-organic systems: vibronic and environmental effects on the UV/Vis spectrum of chlorophyll a.Computational Tools for Structure, Spectroscopy and Thermochemistry
P2860

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.

Item
http://www.wikidata.org/entity/Q40342546
description
2014 nî lūn-bûn
@nan
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
2014年论文
@zh
2014年论文
@zh-cn
name
A robust and effective time-in ...... ic, and environmental effects.
@en
type
label
A robust and effective time-in ...... ic, and environmental effects.
@en
prefLabel
A robust and effective time-in ...... ic, and environmental effects.
@en
P1433
P1476
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P5875
P698
P932
P356
P1433
P1476
A robust and effective time-in ...... nic, and environmental effects
@en
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P5875
P698
P932