Simulation of X-ray absorption spectra with orthogonality constrained density functional theory
出版年份 2015 全文链接
标题
Simulation of X-ray absorption spectra with orthogonality constrained density functional theory
作者
关键词
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出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 22, Pages 14360-14374
出版商
Royal Society of Chemistry (RSC)
发表日期
2015-01-27
DOI
10.1039/c4cp05509h
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- (2014) Jan Wenzel et al. Journal of Chemical Theory and Computation
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- (2013) G. Capano et al. CHEMICAL PHYSICS LETTERS
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- (2013) Michael Roemelt et al. JOURNAL OF CHEMICAL PHYSICS
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- (2013) Marco Olguin et al. JOURNAL OF CHEMICAL PHYSICS
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- (2013) Mykhaylo Krykunov et al. Journal of Chemical Theory and Computation
- Orthogonality Constrained Density Functional Theory for Electronic Excited States
- (2013) Francesco A. Evangelista et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2012) Tom Ziegler et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Tim Kowalczyk et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Tom Ziegler et al. Journal of Chemical Theory and Computation
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- (2011) Wenli Zou et al. THEORETICAL CHEMISTRY ACCOUNTS
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- (2010) Serena DeBeer George et al. INORGANIC CHEMISTRY
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- (2010) Nicholas A. Besley et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2009) Tom Ziegler et al. JOURNAL OF CHEMICAL PHYSICS
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- (2009) Wenjian Liu et al. JOURNAL OF CHEMICAL PHYSICS
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