Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation
出版年份 2017 全文链接
标题
Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 146, Issue 20, Pages 204106
出版商
AIP Publishing
发表日期
2017-05-24
DOI
10.1063/1.4983696
参考文献
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- (2016) Erich R. Kuechler et al. JOURNAL OF CHEMICAL PHYSICS
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- (2016) Tobias Schwabe JOURNAL OF CHEMICAL PHYSICS
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- (2015) J. A. Bjorgaard et al. JOURNAL OF CHEMICAL PHYSICS
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- (2015) Benedetta Mennucci et al. Journal of Chemical Theory and Computation
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- (2015) Ciro A. Guido et al. Journal of Chemical Theory and Computation
- Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy
- (2014) Ciro A. Guido et al. JOURNAL OF CHEMICAL PHYSICS
- Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model
- (2014) Siwar Chibani et al. Journal of Chemical Theory and Computation
- TD-DFT benchmarks: A review
- (2013) Adèle D. Laurent et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Role of Solvent on Charge Transfer in 7-Aminocoumarin Dyes: New Hints from TD-CAM-B3LYP and State Specific PCM Calculations
- (2013) Alfonso Pedone Journal of Chemical Theory and Computation
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- (2012) Bernd Lunkenheimer et al. Journal of Chemical Theory and Computation
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- (2011) Jie Liu et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Denis Jacquemin et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Practical computation of electronic excitation in solution: vertical excitation model
- (2011) Aleksandr V. Marenich et al. Chemical Science
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- (2011) Andreas Klamt Wiley Interdisciplinary Reviews-Computational Molecular Science
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- (2008) A. Kawski et al. CHEMICAL PHYSICS LETTERS
- The excited states of π-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution
- (2008) Roberto Improta PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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