Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

[1]  F. Neese,et al.  Cover Picture: Description of the Ground‐State Covalencies of the Bis(dithiolato) Transition‐Metal Complexes from X‐ray Absorption Spectroscopy and Time‐Dependent Density‐Functional Calculations (Chem. Eur. J. 10/2007) , 2007 .

[2]  K. Hodgson,et al.  Sulfur K-edge X-ray absorption spectroscopy as a probe of ligand-metal bond covalency: metal vs ligand oxidation in copper and nickel dithiolene complexes. , 2007, Journal of the American Chemical Society.

[3]  Frank Neese,et al.  A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry , 2006, JBIC Journal of Biological Inorganic Chemistry.

[4]  Andreas Dreuw,et al.  Single-reference ab initio methods for the calculation of excited states of large molecules. , 2005, Chemical reviews.

[5]  E. Solomon,et al.  Metal and ligand K-edge XAS of organotitanium complexes: metal 4p and 3d contributions to pre-edge intensity and their contributions to bonding. , 2005, Journal of the American Chemical Society.

[6]  K. Hodgson,et al.  L-edge X-ray absorption spectroscopy of non-heme iron sites: experimental determination of differential orbital covalency. , 2003, Journal of the American Chemical Society.

[7]  K. Hodgson,et al.  Description of the ground state wave functions of Ni dithiolenes using sulfur K-edge X-ray absorption spectroscopy. , 2003, Journal of the American Chemical Society.

[8]  J. Rehr Excited state electronic structure and the theory of x-ray spectra , 2003 .

[9]  Frank Neese,et al.  Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory , 2002 .

[10]  E. Solomon,et al.  Spectroscopic Calibration of Modern Density Functional Methods Using [CuCl4]2- , 2002 .

[11]  J. Hazemann,et al.  Quantitative analysis of x-ray absorption near edge structure data by a full multiple scattering procedure: the Fe-CO geometry in photolyzed carbonmonoxy-myoglobin single crystal. , 2001, Physical review letters.

[12]  K. Hodgson,et al.  A quantitative description of the ground-state wave function of Cu(A) by X-ray absorption spectroscopy: comparison to plastocyanin and relevance to electron transfer. , 2001, Journal of the American Chemical Society.

[13]  F. Neese Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes , 2001 .

[14]  K. Hodgson,et al.  Ligand K-edge X-ray absorption spectroscopy: a direct probe of ligand-metal covalency. , 2000, Accounts of chemical research.

[15]  K. Hodgson,et al.  A Systematic K-edge X-ray Absorption Spectroscopic Study of Cu(III) Sites , 2000 .

[16]  K. Hodgson,et al.  Investigation of the Electronic Structure of 2Fe−2S Model Complexes and the Rieske Protein Using Ligand K-Edge X-ray Absorption Spectroscopy , 1999 .

[17]  Christoph van Wüllen,et al.  Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations , 1998 .

[18]  K. Hodgson,et al.  A Multiplet Analysis of Fe K-Edge 1s → 3d Pre-Edge Features of Iron Complexes , 1997 .

[19]  Brian B. Laird,et al.  Chemical Applications of Density-Functional Theory , 1996 .

[20]  G. George,et al.  Polarized X-ray Absorption Spectroscopy of Cupric Chloride Dihydrate , 1995 .

[21]  K. Hodgson,et al.  Ligand K-edge X-ray absorption spectroscopic studies. Metal-ligand covalency in a series of transition metal tetrachlorides , 1995 .

[22]  A. Schäfer,et al.  Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr , 1994 .

[23]  R. Leeuwen,et al.  Exchange-correlation potential with correct asymptotic behavior. , 1994, Physical review. A, Atomic, molecular, and optical physics.

[24]  Evert Jan Baerends,et al.  Relativistic regular two‐component Hamiltonians , 1993 .

[25]  E. Solomon,et al.  Copper L-edge spectral studies. A direct experimental probe of the ground-state covalency in the blue copper site in plastocyanin , 1993 .

[26]  Edward I. Solomon,et al.  X-ray absorption spectroscopic studies of the blue copper site: Metal and ligand K-edge studies to probe the origin of the EPR hyperfine splitting in plastocyanin , 1993 .

[27]  Bernd A. Hess,et al.  Revision of the Douglas-Kroll transformation. , 1989, Physical review. A, General physics.

[28]  Paul G. Mezey,et al.  A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions , 1989 .

[29]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[30]  K. Hodgson,et al.  X-ray absorption edge determination of the oxidation state and coordination number of copper: application to the type 3 site in Rhus vernicifera laccase and its reaction with oxygen , 1987 .

[31]  Susan L. Cohen,et al.  Spectroscopic and Theoretical Studies of the Unusual EPR Parameters of Distorted Tetrahedral Cupric Sites:' Correlations to X-ray Spectral Features of Core Levels , 1987 .

[32]  J. Perdew,et al.  Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.

[33]  Hess,et al.  Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators. , 1986, Physical review. A, General physics.

[34]  Sebastian Doniach,et al.  Observation of an electric quadrupole transition in the X-ray absorption spectrum of a Cu(II) complex , 1982 .

[35]  E. Davidson,et al.  Extended x-ray-absorption fine-structure amplitudes—Wave-function relaxation and chemical effects , 1978 .

[36]  J. Ibers,et al.  Structure of tetramethylammonium tetrachloroferrate(II). Comparison of iron(II) and iron(III) bond lengths in high-spin tetrahedral environments , 1975 .

[37]  J. A. Mcginnety Cesium tetrachlorocuprate. Structure, crystal forces, and charge distribution , 1972 .

[38]  P. Pauling The Crystal Structure of Bis(triphenylmethylarsonium)tetrachloronickel(II), [(C6H5)3CH3As]2[NiCl4], of the Isomorphous Compounds of Mn, Fe, Co, and Zn, and of the Corresponding Bromides , 1966 .

[39]  J. Griffith,et al.  The Theory of Transition-Metal Ions , 1962 .

[40]  P. A. Lay,et al.  Three-dimensional structure determination using multiple-scattering analysis of XAFS: applications to metalloproteins and coordination chemistry , 2005 .

[41]  Edward I. Solomon,et al.  Ligand K-edge x-ray absorption spectroscopy: Covalency of ligand-metal bonds , 2005 .

[42]  J. Yano,et al.  X-ray spectroscopy of the Mn4Ca cluster in the water-oxidation complex of Photosystem II , 2005, Photosynthesis Research.

[43]  John J. Rehr,et al.  Progress in the theory and interpretation of XANES , 2005 .

[44]  J. Hazemann,et al.  Quantitative Analysis of X-Ray Absorption Near Edge Structure Data by a Full Multiple Scattering Procedure , 2001 .

[45]  Edward I. Solomon,et al.  Inorganic electronic structure and spectroscopy , 1999 .

[46]  A. Klamt,et al.  COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient , 1993 .

[47]  J. C. Slater The calculation of molecular orbitals , 1979 .