The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

The concept of valence and core electrons is familiar to every chemist and underlying, for
example, the ordering of the elements in the periodic table. For many qualitative …

DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …

A comprehensive review of the thermodynamic properties of the oxide compounds of the
lanthanide and actinide elements is presented. The available literature data for the solid …

One of the long standing debates in actinide chemistry is the level of localization and
participation of the actinide 5 f valence orbitals in covalent bonds across the actinide series …

Dioxygen binding and activation at metal centers are of major importance in a wide range of
catalytic and biological processes. Metal oxides and dioxygen complexes are potential …

Quantum chemistry has become an invaluable tool for studying the electronic excitation
phenomena underlying many important chemical, biological, and technological processes …

Studies related to U gas-phase oxidation through plasma-and thermo-chemistry are
important for many fields, including environmental monitoring, forensic analysis, debris …

We report in this paper an implementation of a 4-component relativistic Hamiltonian based
Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the …

Actinides are the heaviest chemical elements with practical relevance. Among them, only
thorium and uranium can be found in nature in substantial quantities, while natural …