Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation
出版年份 2015 全文链接
标题
Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 23, Pages 234106
出版商
AIP Publishing
发表日期
2015-12-18
DOI
10.1063/1.4937380
参考文献
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- (2015) Ian H. Godtliebsen et al. JOURNAL OF CHEMICAL PHYSICS
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- (2014) Daniel K. W. Mok et al. JOURNAL OF CHEMICAL PHYSICS
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- (2014) Patrick Meier et al. JOURNAL OF CHEMICAL PHYSICS
- Electronic structure and rovibrational properties of ZnOH in the X̃2A′ electronic state: A computational molecular spectroscopy study
- (2014) Tsuneo Hirano et al. JOURNAL OF CHEMICAL PHYSICS
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- (2014) Dennis Barton et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient Calculations of Molecular Linear Response Properties for Spectral Regions
- (2014) Joanna Kauczor et al. Journal of Chemical Theory and Computation
- Calculation and interpretation of vibronic absorption and fluorescence spectra of the first electronic nπ* transitions of pyridine and pyrimidine
- (2014) G. N. Ten et al. OPTICS AND SPECTROSCOPY
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- (2013) Dominik Oschetzki et al. CROATICA CHEMICA ACTA
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- (2013) Daniel K. W. Mok et al. JOURNAL OF CHEMICAL PHYSICS
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- (2013) Joanna Kauczor et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- (2013) Franco Egidi et al. Journal of Chemical Theory and Computation
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- (2012) Ling Yang et al. CHEMICAL PHYSICS
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- (2012) I. Iordanov et al. JOURNAL OF CHEMICAL PHYSICS
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- (2012) Kiyoshi Yagi et al. JOURNAL OF CHEMICAL PHYSICS
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- (2012) Shiladitya Banerjee et al. JOURNAL OF CHEMICAL PHYSICS
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- (2012) J. Grant Hill et al. Journal of Chemical Theory and Computation
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- (2012) Bastian Klaumünzer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations
- (2012) Ove Christiansen PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The Resonance Raman Spectra of Spheroidene Revisited with a First-Principles Approach
- (2011) Jelle M. Boereboom et al. CHEMPHYSCHEM
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- (2011) Joanna Kauczor et al. Journal of Chemical Theory and Computation
- Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method
- (2010) Peter Seidler et al. JOURNAL OF CHEMICAL PHYSICS
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- (2010) Sandra Heislbetz et al. JOURNAL OF CHEMICAL PHYSICS
- A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions
- (2010) Mikkel Bo Hansen et al. JOURNAL OF CHEMICAL PHYSICS
- (TD-)DFT Calculation of Vibrational and Vibronic Spectra of Riboflavin in Solution
- (2010) Bastian Klaumünzer et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2010) Joonsuk Huh et al. MOLECULAR PHYSICS
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- Toward large scale vibrational configuration interaction calculations
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- Erratum: “Toward large scale vibrational configuration interaction calculations” [J. Chem. Phys. 131, 124129 (2009)]
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- (2009) Guntram Rauhut et al. JOURNAL OF CHEMICAL PHYSICS
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- (2009) Michaela Entfellner et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2008) Fabrizio Santoro et al. JOURNAL OF CHEMICAL PHYSICS
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