Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes.
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Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregatesKβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency.Monitoring conical intersections in the ring opening of furan by attosecond stimulated X-ray Raman spectroscopy.Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO)5 to Fe(CO)4EtOHL-Edge X-ray Absorption Spectroscopy of Dilute Systems Relevant to Metalloproteins Using an X-ray Free-Electron Laser.Metal-ligand covalency of iron complexes from high-resolution resonant inelastic X-ray scatteringA non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT).Density functional simulation of resonant inelastic X-ray scattering experiments in liquids: acetonitrile.A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy.Electronic structure of CuTPP and CuTPP(F) complexes: a combined experimental and theoretical study II.Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling.Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase.Soft x-ray absorption spectroscopy of metalloproteins and high-valent metal-complexes at room temperature using free-electron lasers.Sensitivity of core-level spectroscopy to electrostatic environments of nitrile groups: An ab initio study.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.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.On the calculation of multiplet energies of three-open-shell 4f135fn6d1 electron configuration by LFDFT: modeling the optical spectra of 4f core-electron excitation in actinide compounds.A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy.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.Ultrafast Spin-State Dynamics in Transition-Metal Complexes Triggered by Soft-X-Ray Light.Direct Determination of Absolute Absorption Cross Sections at the L-Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet.Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies
P2860
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P2860
Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes.
description
2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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2012年学术文章
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2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
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2012年學術文章
@yue
2012年學術文章
@zh-hant
name
Ab Initio Calculations of X-ra ...... of Transition Metal Complexes.
@en
Ab Initio Calculations of X-ra ...... of Transition Metal Complexes.
@nl
type
label
Ab Initio Calculations of X-ra ...... of Transition Metal Complexes.
@en
Ab Initio Calculations of X-ra ...... of Transition Metal Complexes.
@nl
prefLabel
Ab Initio Calculations of X-ra ...... of Transition Metal Complexes.
@en
Ab Initio Calculations of X-ra ...... of Transition Metal Complexes.
@nl
P2093
P50
P356
P1476
Ab Initio Calculations of X-ra ...... of Transition Metal Complexes
@en
P2093
Alexander Föhlisch
Frank de Groot
Michael Odelius
Simon Schreck
P304
P356
10.1021/JZ301479J
P577
2012-11-26T00:00:00Z