Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

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Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation.Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.

P2860

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Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

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2017 nî lūn-bûn

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2017年の論文

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2017年学术文章

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2017年学术文章

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Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

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Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

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Item

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Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

@en

Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

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Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

@en

Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

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P1476

Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches

@en

P2093

Alberto Baiardi

http://www.w3.org/2001/XMLSchema#string

Julien Bloino

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P2860

Perspective: Fifty years of density-functional theory in chemical physics.

Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence.

General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects.

Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures.

Time-dependent density functional theory: past, present, and future.

New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra.

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.

Large curvature tunnelling on the reaction path.

A different approach for calculating Franck-Condon factors including anharmonicity.

P304

2804-2822

http://www.w3.org/2001/XMLSchema#string

P31

scholarly article

P356

10.1021/ACS.JCTC.7B00236

http://www.w3.org/2001/XMLSchema#string

P433

http://www.w3.org/2001/XMLSchema#string

P478

http://www.w3.org/2001/XMLSchema#string

P50

Vincenzo Barone

Julien Bloino

Alberto Baiardi

P577

2017-06-02T00:00:00Z

http://www.w3.org/2001/XMLSchema#dateTime

P698

28467703

http://www.w3.org/2001/XMLSchema#string

P932

5732573

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Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

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P2860

P2860

Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

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type

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P1433

P1476

P2093

P2860

P304

P31

P356

P433

P478

P50

P577

P698

P932

P356

P1433

P1476

P2093

P2860

P304

P31

P356

P433

P478

P50

P577

P698

P932