Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

Atomic photoionization cross sections beyond the electric dipole approximation

(2019) Iulia Emilia Brumboiu et al.   JOURNAL OF CHEMICAL PHYSICS

Review on non-dipole effects in ionization and harmonic generation of atoms and molecules

(2019) Mu-Xue Wang et al.   Chinese Physics B

Perspective: Quantum Hamiltonians for optical interactions

(2018) David L. Andrews et al.   JOURNAL OF CHEMICAL PHYSICS

Combinatorics in tensor-integral reduction

(2017) June-Haak Ee et al.   EUROPEAN JOURNAL OF PHYSICS

Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K

(2017) Krista G. Steenbergen et al.   Journal of Physical Chemistry Letters

The quantum-optics Hamiltonian in the Multipolar gauge

(2017) Emmanuel Rousseau et al.   Scientific Reports

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

(2016) Lasse Kragh Sørensen et al.   MOLECULAR PHYSICS

Rotationally averaged linear absorption spectra beyond the electric-dipole approximation

(2016) Nanna Holmgaard List et al.   MOLECULAR PHYSICS

4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO22+, OUN+ and UN2

(2016) Christopher South 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

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

Rotational averaging of multiphoton absorption cross sections

(2014) Daniel H. Friese et al.   JOURNAL OF CHEMICAL PHYSICS

On the breakdown of the electric dipole approximation for hard x-ray photoionization cross sections

(2014) Ph V Demekhin   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Evidence for Low-Temperature Melting of Mercury owing to Relativity

(2013) Florent Calvo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2012) Stephan Bernadotte et al.   JOURNAL OF CHEMICAL PHYSICS

ERKALE-A flexible program package for X-ray properties of atoms and molecules

(2012) Jussi Lehtola et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Core correlating basis functions for elements 31–118

(2012) Kenneth G. Dyall   THEORETICAL CHEMISTRY ACCOUNTS

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

Relativity and the Lead-Acid Battery

(2011) Rajeev Ahuja et al.   PHYSICAL REVIEW LETTERS

Relativistic effects on the linear optical properties of Au, Pt, Pb and W

(2010) Kathrin Glantschnig et al.   NEW JOURNAL OF PHYSICS

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

(2009) Radovan Bast et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements†

(2009) Kenneth G. Dyall   JOURNAL OF PHYSICAL CHEMISTRY A

4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds

(2008) Radovan Bast et al.   CHEMICAL PHYSICS

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