ExLibris header image
SFX Logo
Title: Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
Source:

Journal of Chemical Physics [0021-9606] Pinjari, Rahul yr:2014


Collapse list of basic services Basic
Full text
Full text available via AIP Journals (American Institute of Physics)
GO
Document delivery
Request document via Library/Bibliothek GO
Users interested in this article also expressed an interest in the following:
1. Pinjari, Rahul V. "Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra." Journal of computational chemistry 37.5 (2016): 477-486. Link to Full Text for this item Link to SFX for this item
2. Delcey, Meiyuan V. "Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method." PCCP. Physical chemistry chemical physics 18.4 (2016): 3250-3259. Link to SFX for this item
3. Guo M, M. "Molecular Orbital Simulations of Metal 1s2p Resonant Inelastic X-Ray Scattering." The journal of physical chemistry. A 120.29 (2016): 5848-5855. Link to Full Text for this item Link to SFX for this item
4. Lima, Frederico A. "High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory." PCCP. Physical chemistry chemical physics 15.48 (2013): 20911-20. Link to Full Text for this item Link to SFX for this item
5. Hocking, R. "Fe L-edge XAS studies of K-4[Fe(CN)(6)] and K-3[Fe(CN)(6)]: A direct probe of back-bonding." Journal of the American Chemical Society 128.32 (2006): 10442-10451. Link to Full Text for this item Link to SFX for this item
6. List, Nanna H. "Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation." The Journal of chemical physics 142.24 (2015): 244111-244111. Link to Full Text for this item Link to SFX for this item
7. Ishiguro, N. "Structural kinetics of a Pt/C cathode catalyst with practical catalyst loading in an MEA for PEFC operating conditions studied by in situ time-resolved XAFS." PCCP. Physical chemistry chemical physics 15.43 (2013): 18827-34. Link to Full Text for this item Link to SFX for this item
8. Asakura, H. "Structural Analysis of Group V, VI, and VII Metal Compounds by XAFS." The journal of physical chemistry. C 115.48 (2011): 23653-23663. Link to Full Text for this item Link to SFX for this item
9. Chen, W. "Hydrogen-evolution catalysts based on non-noble metal nickel-molybdenum nitride nanosheets." Angewandte Chemie (International ed.) 51.25 (2012): 6131-5. Link to Full Text for this item Link to SFX for this item
10. Schrauzer, G. "COORDINATION COMPOUNDS WITH DELOCALIZED GROUND STATES . ALPHA-DITHIODIKETONE-SUBSTITUTED GROUP 6 METAL CARBONYLS AND RELATED COMPOUNDS." Journal of the American Chemical Society 88.22 (1966): 5174-5179. Link to Full Text for this item Link to SFX for this item
11. Park, S. "Vibrational analysis of dopamine neutral base based on density functional force field." BULLETIN OF THE KOREAN CHEMICAL SOCIETY 21.10 (2000): 959-968. Link to SFX for this item
12. de Groot, F. "Multiplet effects in X-ray spectroscopy." Coordination chemistry reviews 249.1-2 (2005): 31-63. Link to SFX for this item
13. Hansen, D Flemming F. "Reinvestigation of the method used to map the electronic structure of blue copper proteins by NMR relaxation." Journal of biological inorganic chemistry 11.3 (2006): 277-285. Link to SFX for this item
14. Albores, P. "Crystal structure and electronic and magnetic properties of hexacyanoosmate(III)." Inorganic chemistry 45.6 (2006): 2361-2363. Link to Full Text for this item Link to SFX for this item
15. Shulman, W E R. "Observations and interpretation of x-ray absorption edges in iron compounds and proteins." Proceedings of the National Academy of Sciences of the United States of America 73.5 (1976): 1384-8. Link to Full Text for this item Link to SFX for this item
16. Hayakawa, K. "Full quantitative multiple-scattering analysis of X-ray absorption spectra: Application to potassium hexacyanoferrat(II) and -(III) complexes." Journal of the American Chemical Society 126.47 (2004): 15618-15623. Link to Full Text for this item Link to SFX for this item
View More...
View Less...
Select All Clear All

Expand list of advanced services Advanced