Applications to metal K pre-edges of transition metal dimers illustrate the approximate origin independence for the intensities in the length representation

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

(2016) Meiyuan Guo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The consequences of improperly describing oscillator strengths beyond the electric dipole approximation

(2015) Patrick J. Lestrange et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states” [J. Chem. Phys. 141, 124116 (2014)]

(2015) Rahul V. Pinjari et al.   JOURNAL OF CHEMICAL PHYSICS

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation

(2015) Nanna Holmgaard List et al.   JOURNAL OF CHEMICAL PHYSICS

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy

(2013) Frederico A. Lima et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft-X-Ray Absorption Spectroscopy andAb InitioCalculations

(2013) Sergey I. Bokarev et al.   PHYSICAL REVIEW LETTERS

Oxoferryl species in mononuclear non-heme iron enzymes: Biosynthesis, properties and reactivity from a theoretical perspective

(2012) Marcus Lundberg et al.   COORDINATION CHEMISTRY REVIEWS

Origin-independent calculation of quadrupole intensities in X-ray spectroscopy

(2012) Stephan Bernadotte et al.   JOURNAL OF CHEMICAL 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

Calculation of X-ray photoelectron spectra with the use of the normalized elimination of the small component method

(2011) Rob Klooster et al.   CHEMICAL PHYSICS

Structural and physico-chemical characteristics of tetraethylammonium tetrachloridoferrate(III)

(2009) Z. Warnke et al.   STRUCTURAL CHEMISTRY

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist et al.   JOURNAL OF CHEMICAL PHYSICS

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

Assignment of pre-edge peaks in K-edge x-ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole?

(2008) Takashi Yamamoto   X-RAY SPECTROMETRY

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

(2007) Serena DeBeer George et al.   INORGANICA CHIMICA ACTA