A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy.
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Chemical bonding in aqueous hexacyano cobaltate from photon- and electron-detection perspectivesKβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency.Iron L2,3-Edge X-ray Absorption and X-ray Magnetic Circular Dichroism Studies of Molecular Iron Complexes with Relevance to the FeMoco and FeVco Active Sites of Nitrogenase.Ca K-edge XAS as a probe of calcium centers in complex systems.Simulation of X-ray absorption spectra with orthogonality constrained density functional theoryFinal-State Projection Method in Charge-Transfer Multiplet Calculations: An Analysis of Ti L-Edge Absorption Spectra.L-Edge X-ray Absorption Spectroscopy of Dilute Systems Relevant to Metalloproteins Using an X-ray Free-Electron Laser.Mono- and binuclear non-heme iron chemistry from a theoretical perspective.L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz.Electronic structure of CuTPP and CuTPP(F) complexes: a combined experimental and theoretical study II.A theoretical approach to La L(1)-edge XANES spectra of La complex oxides and their local configuration.Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase.CTM4DOC: electronic structure analysis from X-ray spectroscopySoft x-ray absorption spectroscopy of metalloproteins and high-valent metal-complexes at room temperature using free-electron lasers.A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO xSimilarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems.K- and L-edge X-ray Absorption Spectroscopy (XAS) and Resonant Inelastic X-ray Scattering (RIXS) Determination of Differential Orbital Covalency (DOC) of Transition Metal Sites.Development of spin-orbit coupling for stochastic configuration interaction techniques.4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO2(2+), OUN(+) and UN2.Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra.A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study.DFT/MRCI Hamiltonian for odd and even numbers of electrons.Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd2@C78]- and [Gd2@C80].L2,3-edges absorption spectra of a 2D complex system: a theoretical modelling.The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study.Redesign of the DFT/MRCI Hamiltonian.Direct Observation of Cr3+ 3d States in Ruby: Toward Experimental Mechanistic Evidence of Metal Chemistry.Co(III) protoporphyrin IX chloride in solution: spin-state and metal coordination revealed from resonant inelastic X-ray scattering and electronic structure calculations.Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method.High energy resolution core-level X-ray spectroscopy for electronic and structural characterization of osmium compoundsQuantum Chemistry and EPR Parameters
P2860
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P2860
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
2013年论文
@zh
2013年论文
@zh-cn
name
A combined DFT and restricted ...... X-ray absorption spectroscopy.
@en
A combined DFT and restricted ...... X-ray absorption spectroscopy.
@nl
type
label
A combined DFT and restricted ...... X-ray absorption spectroscopy.
@en
A combined DFT and restricted ...... X-ray absorption spectroscopy.
@nl
prefLabel
A combined DFT and restricted ...... X-ray absorption spectroscopy.
@en
A combined DFT and restricted ...... X-ray absorption spectroscopy.
@nl
P2860
P50
P356
P1476
A combined DFT and restricted ...... X-ray absorption spectroscopy.
@en
P2093
Serena DeBeer
P2860
P304
P356
10.1063/1.4804607
P407
P577
2013-05-01T00:00:00Z