369 related articles for article (PubMed ID: 24197060)
21. High-Energy-Resolution Fluorescence-Detected X-ray Absorption of the Q Intermediate of Soluble Methane Monooxygenase.
Castillo RG; Banerjee R; Allpress CJ; Rohde GT; Bill E; Que L; Lipscomb JD; DeBeer S
J Am Chem Soc; 2017 Dec; 139(49):18024-18033. PubMed ID: 29136468
[TBL] [Abstract][Full Text] [Related]
22. Simulating Ru L3-edge X-ray absorption spectroscopy with time-dependent density functional theory: model complexes and electron localization in mixed-valence metal dimers.
Van Kuiken BE; Valiev M; Daifuku SL; Bannan C; Strader ML; Cho H; Huse N; Schoenlein RW; Govind N; Khalil M
J Phys Chem A; 2013 May; 117(21):4444-54. PubMed ID: 23635307
[TBL] [Abstract][Full Text] [Related]
23. Time-dependent DFT studies of metal core-electron excitations in Mn complexes.
Jaszewski AR; Stranger R; Pace RJ
J Phys Chem A; 2008 Nov; 112(44):11223-34. PubMed ID: 18850692
[TBL] [Abstract][Full Text] [Related]
24. Electronic properties of CuPc and H2Pc: an experimental and theoretical study.
Nardi MV; Detto F; Aversa L; Verucchi R; Salviati G; Iannotta S; Casarin M
Phys Chem Chem Phys; 2013 Aug; 15(31):12864-81. PubMed ID: 23807700
[TBL] [Abstract][Full Text] [Related]
25. Spin-orbit relativistic time-dependent density functional calculations of the metal and ligand pre-edge XAS intensities of organotitanium complexes: TiCl4, Ti(eta5-C5H5)Cl3, and Ti(eta5-C5H5)2Cl2.
Casarin M; Finetti P; Vittadini A; Wang F; Ziegler T
J Phys Chem A; 2007 Jun; 111(24):5270-9. PubMed ID: 17523609
[TBL] [Abstract][Full Text] [Related]
26. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
Nemykin VN; Hadt RG; Belosludov RV; Mizuseki H; Kawazoe Y
J Phys Chem A; 2007 Dec; 111(50):12901-13. PubMed ID: 18004829
[TBL] [Abstract][Full Text] [Related]
27. First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge.
Cabaret D; Bordage A; Juhin A; Arfaoui M; Gaudry E
Phys Chem Chem Phys; 2010 Jun; 12(21):5619-33. PubMed ID: 20431827
[TBL] [Abstract][Full Text] [Related]
28. Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M-S bonding for MS4(2-) (M = Cr, Mo, W) dianions.
Olson AC; Keith JM; Batista ER; Boland KS; Daly SR; Kozimor SA; MacInnes MM; Martin RL; Scott BL
Dalton Trans; 2014 Dec; 43(46):17283-95. PubMed ID: 25311904
[TBL] [Abstract][Full Text] [Related]
29. Simulating picosecond iron K-edge X-ray absorption spectra by ab initio methods to study photoinduced changes in the electronic structure of Fe(II) spin crossover complexes.
Van Kuiken BE; Khalil M
J Phys Chem A; 2011 Oct; 115(39):10749-61. PubMed ID: 21846088
[TBL] [Abstract][Full Text] [Related]
30. Modeling L
Stetina TF; Kasper JM; Li X
J Chem Phys; 2019 Jun; 150(23):234103. PubMed ID: 31228914
[TBL] [Abstract][Full Text] [Related]
31. High-Energy Resolution Fluorescence Detected X-Ray Absorption Spectroscopy: A Powerful New Structural Tool in Environmental Biogeochemistry Sciences.
Proux O; Lahera E; Del Net W; Kieffer I; Rovezzi M; Testemale D; Irar M; Thomas S; Aguilar-Tapia A; Bazarkina EF; Prat A; Tella M; Auffan M; Rose J; Hazemann JL
J Environ Qual; 2017 Nov; 46(6):1146-1157. PubMed ID: 29293835
[TBL] [Abstract][Full Text] [Related]
32. Electronic structure of square planar bis(benzene-1,2-dithiolato)metal complexes [M(L)(2)](z) (z = 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): an experimental, density functional, and correlated ab initio study.
Ray K; Weyhermüller T; Neese F; Wieghardt K
Inorg Chem; 2005 Jul; 44(15):5345-60. PubMed ID: 16022533
[TBL] [Abstract][Full Text] [Related]
33. X-ray absorption spectroscopy of titanium oxide by time dependent density functional calculations.
Fronzoni G; De Francesco R; Stener M; Causà M
J Phys Chem B; 2006 May; 110(20):9899-907. PubMed ID: 16706445
[TBL] [Abstract][Full Text] [Related]
34. Revisiting the Dependence of Cu K-Edge X-ray Absorption Spectra on Oxidation State and Coordination Environment.
Rudolph J; Jacob CR
Inorg Chem; 2018 Sep; 57(17):10591-10607. PubMed ID: 30113840
[TBL] [Abstract][Full Text] [Related]
35. Chemical Information in the L
Svyazhin A; Nalbandyan V; Rovezzi M; Chumakova A; Detlefs B; Guda AA; Santambrogio A; Manceau A; Glatzel P
Inorg Chem; 2022 Jan; 61(2):869-881. PubMed ID: 34957831
[TBL] [Abstract][Full Text] [Related]
36. Valence-to-core-detected X-ray absorption spectroscopy: targeting ligand selectivity.
Hall ER; Pollock CJ; Bendix J; Collins TJ; Glatzel P; DeBeer S
J Am Chem Soc; 2014 Jul; 136(28):10076-84. PubMed ID: 24946007
[TBL] [Abstract][Full Text] [Related]
37. High covalence in CuSO4 and the radicalization of sulfate: an X-ray absorption and density functional study.
Szilagyi RK; Frank P; DeBeer George S; Hedman B; Hodgson KO
Inorg Chem; 2004 Dec; 43(26):8318-29. PubMed ID: 15606178
[TBL] [Abstract][Full Text] [Related]
38. Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals.
Besley NA; Peach MJ; Tozer DJ
Phys Chem Chem Phys; 2009 Nov; 11(44):10350-8. PubMed ID: 19890519
[TBL] [Abstract][Full Text] [Related]
39. Molecular and electronic structures of oxo-bis(benzene-1,2-dithiolato)chromate(V) monoanions. A combined experimental and density functional study.
Kapre R; Ray K; Sylvestre I; Weyhermüller T; DeBeer George S; Neese F; Wieghardt K
Inorg Chem; 2006 May; 45(9):3499-509. PubMed ID: 16634580
[TBL] [Abstract][Full Text] [Related]
40. Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory.
Verma P; Derricotte WD; Evangelista FA
J Chem Theory Comput; 2016 Jan; 12(1):144-56. PubMed ID: 26584082
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
