Theoretical modeling of the L2,3-edge X-ray absorption spectra of Mn(acac)2 and Co(acac)2 complexes

Ligand-Field Strength and Symmetry-Restricted Covalency in CuIIComplexes - a Near-Edge X-ray Absorption Fine Structure Spectroscopy and Time-Dependent DFT Study

(2015) Giulia Mangione et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-ray Absorption Study of TiO2 and CaF2 Solids

(2014) Dimitrios Maganas et al.   INORGANIC CHEMISTRY

Double Level Selection in a Constitutional Dynamic Library of Coordination Driven Supramolecular Polygons

(2014) Marzio Rancan et al.   INORGANIC CHEMISTRY

A theoretical study of the L3 pre-edge XAS in Cu(ii) complexes

(2014) G. Mangione et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

(2013) Michael Roemelt et al.   JOURNAL OF CHEMICAL PHYSICS

Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function

(2013) Michael Roemelt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches

(2013) Dimitrios Maganas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An ENDOR and DFT analysis of hindered methyl group rotations in frozen solutions of bis(acetylacetonato)-copper(ii)

(2013) Katherine M. Sharples et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz

(2013) Dimitrios Maganas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spectroscopic fingerprints of valence and spin states in manganese oxides and fluorides

(2012) Ruimin Qiao et al.   CURRENT APPLIED PHYSICS

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

(2012) Ida Josefsson et al.   Journal of Physical Chemistry Letters

Ligand Adducts of Bis(acetylacetonato)iron(II): A1H NMR Study

(2011) Zhigang Xue et al.   INORGANIC CHEMISTRY

Spin Ground State and Magnetic Properties of Cobalt(II): Relativistic DFT Calculations Guided by EPR Measurements of Bis(2,4-acetylacetonate)cobalt(II)-Based Complexes

(2011) Piotr Pietrzyk et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab initiocharge transfer multiplet calculations on theL2,3XANES and ELNES of3dtransition metal oxides

(2011) Hidekazu Ikeno et al.   PHYSICAL REVIEW B

Monomeric Square-Planar Cobalt(II) Acetylacetonate: Mystery or Mistake?

(2010) Volodimir D. Vreshch et al.   INORGANIC CHEMISTRY

Identification of cis/trans isomers of bis(acetylacetonato)nickel(II) complexes in solution based on electronic spectra

(2009) Md. Kudrat-E-Zahan et al.   INORGANICA CHIMICA ACTA

Conformational Stability and Spin States of Cobalt(II) Acetylacetonate: CASPT2 and DFT Study

(2009) Mariusz Radoń et al.   Journal of Chemical Theory and Computation

Probing the site occupancies of Co-, Ni-, and Mn-substituted biogenic magnetite using XAS and XMCD

(2008) V. S. Coker et al.   AMERICAN MINERALOGIST

X-ray absorption study of the electronic structure of Mn-doped amorphous Si

(2008) Li Zeng et al.   APPLIED PHYSICS LETTERS

A new analysis of X-ray adsorption branching ratios: Use of Russell–Saunders coupling

(2008) Paul S. Bagus et al.   CHEMICAL PHYSICS LETTERS

Cobalt-Mediated Radical Polymerization of Acrylonitrile: Kinetics Investigations and DFT Calculations

(2008) Antoine Debuigne et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mechanistic Insights into the Cobalt-Mediated Radical Polymerization (CMRP) of Vinyl Acetate with Cobalt(III) Adducts as Initiators

(2008) Antoine Debuigne et al.   CHEMISTRY-A EUROPEAN JOURNAL

Electronic properties of (Ga,Mn)N thin films with high Mn content

(2008) S. Granville et al.   JOURNAL OF APPLIED PHYSICS

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

(2008) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

Metal-to-ligand and ligand-to-metal charge transfer in thin films of Prussian blue analogues investigated by X-ray absorption spectroscopy

(2008) Sébastien Bonhommeau et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS