CTM4DOC: electronic structure analysis from X-ray spectroscopy

Final-State Projection Method in Charge-Transfer Multiplet Calculations: An Analysis of Ti L-Edge Absorption Spectra

(2015) Thomas Kroll et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theory of Spin-State Selective Nonlocal Screening in Co 2pX-ray Photoemission Spectrum of LaCoO3

(2015) Atsushi Hariki et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Bands, resonances, edge singularities and excitons in core level spectroscopy investigated within the dynamical mean-field theory

(2014) M. W. Haverkort et al.   EPL

Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states

(2014) Rahul V. Pinjari et al.   JOURNAL OF 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

Metal–Ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X-ray Scattering

(2013) Marcus Lundberg et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamical Mean-Field Approach to Ni 2pX-ray Photoemission Spectra of NiO: A Role of Antiferromagnetic Ordering

(2013) Atsushi Hariki et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

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

Expedited analysis of DFT outputs: Introducing moanalyzer

(2012) Mario Ulises Delgado-Jaime et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multiplet ligand-field theory using Wannier orbitals

(2012) M. W. Haverkort et al.   PHYSICAL REVIEW B

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

(2011) Hidekazu Ikeno et al.   PHYSICAL REVIEW B

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Fe L-Edge X-ray Absorption Spectroscopy Determination of Differential Orbital Covalency of Siderophore Model Compounds: Electronic Structure Contributions to High Stability Constants

(2010) Rosalie K. Hocking et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The CTM4XAS program for EELS and XAS spectral shape analysis of transition metal L edges

(2010) Eli Stavitski et al.   MICRON

Fe L- and K-edge XAS of Low-Spin Ferric Corrole: Bonding and Reactivity Relative to Low-Spin Ferric Porphyrin

(2009) Rosalie K. Hocking et al.   INORGANIC CHEMISTRY

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

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