Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method
出版年份 2016 全文链接
标题
Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method
作者
关键词
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出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 4, Pages 3250-3259
出版商
Royal Society of Chemistry (RSC)
发表日期
2015-12-22
DOI
10.1039/c5cp07487h
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- (2014) Thomas Kroll et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The role of Hartree–Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited
- (2013) G. Capano et al. CHEMICAL PHYSICS LETTERS
- Metal–Ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X-ray Scattering
- (2013) Marcus Lundberg et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory
- (2013) Frederico A. Lima et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2013) Frederico A. Lima et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory
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- (2008) Per Åke Malmqvist et al. JOURNAL OF CHEMICAL PHYSICS
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- (2008) Francesco Aquilante et al. Journal of Chemical Theory and Computation
- Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory†
- (2008) Serena DeBeer George et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Assignment of pre-edge peaks in K-edge x-ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole?
- (2008) Takashi Yamamoto X-RAY SPECTROMETRY
- Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra
- (2007) Serena DeBeer George et al. INORGANICA CHIMICA ACTA
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