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Solvent and salt effects on the redox behaviour of trisacetylacetonato manganese(III)
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Dissecting Local Atomic and Intermolecular Interactions of Transition-Metal Ions in Solution with Selective X-ray Spectroscopy
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Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
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New Relativistic ANO Basis Sets for Transition Metal Atoms
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MOLCAS 7: The Next Generation
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The restricted active space (RAS) state interaction approach with spin–orbit coupling
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Open shells and multi-electron interactions: core level photoionization of the 3d metal atoms
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Mn 4 Ca Cluster in Photosynthesis: Where and How Water is Oxidized to Dioxygen
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A comparative study of high-spin manganese and iron complexes
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Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
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Multiplet splitting and valence-shell recoupling in the core-level 2 p photoelectron spectrum of atomic Mn and of Mn compounds
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Crystal Spectra of Some Trisacetylacetonates
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Multiple Scattering Calculations of Bonding and X-ray Absorption Spectroscopy of Manganese Oxides
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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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Design and optimization of a parallel spectrometer for ultra-fast X-ray science
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Reliable absorbance measurement of liquid samples in soft X-ray absorption spectroscopy in transmission mode
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Redox chemistry for the mononuclear tris(picolinato)- tris(acetylacetonata)-, and tris(8-quinolinata)manganese(III) complexes: reaction mimics for the water-oxidation cofactor in photosystem II
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Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method
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Absorption resonances in the 2p threshold of manganese atoms
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Introduction: Bioinorganic Enzymology II
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Core Level Spectroscopy of Solids
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The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
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Soft X-ray emission and absorption—a comparative study on the sensitivity to oxidation state and ligand environment of transition metal complexes
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Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions
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Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
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Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates
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Mn 3 O 4 Supported on Glassy Carbon: An Active Non-Precious Metal Catalyst for the Oxygen Reduction Reaction
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Fe L-Edge XAS Studies of K 4 [Fe(CN) 6 ] and K 3 [Fe(CN) 6 ]: A Direct Probe of Back-Bonding
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Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution
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X-ray Spectroscopic Study of Solvent Effects on the Ferrous and Ferric Hexacyanide Anions
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L-edge X-ray Absorption Spectroscopy of Non-Heme Iron Sites: Experimental Determination of Differential Orbital Covalency
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Initial- and final-state effects on screening and branching ratio in 2 p x-ray absorption of size-selected free 3 d transition metal clusters
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X-ray absorption spectroscopy using a self-seeded soft X-ray free-electron laser
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A close look at dose: Toward L-edge XAS spectral uniformity, dose quantification and prediction of metal ion photoreduction
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Iron L-Edge Absorption Spectroscopy of Iron Pentacarbonyl and Ferrocene in the Gas Phase
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Change in electron and spin density upon electron transfer to haem
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Temperature dependent soft x-ray absorption spectroscopy of liquids
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The Electronic Structure of Mn in Oxides, Coordination Complexes, and the Oxygen-Evolving Complex of Photosystem II Studied by Resonant Inelastic X-ray Scattering
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Gas dynamic virtual nozzle for generation of microscopic droplet streams
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Methods development for diffraction and spectroscopy studies of metalloenzymes at X-ray free-electron lasers
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The Theory of Atomic Structure and Spectra
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L-Edge X-ray Absorption Spectroscopy of Dilute Systems Relevant to Metalloproteins Using an X-ray Free-Electron Laser
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Hard X-ray Nanotomography of Catalytic Solids at Work
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Orbital-specific mapping of the ligand exchange dynamics of $Fe(CO)_{5}$ in solution
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Introduction: Bioinorganic Enzymology II
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March 2014 |
Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates
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