Current density and molecular magnetic properties
We give an overview of the molecular response to an external magnetic field perturbing
quantum mechanical systems. We present state-of-the-art methods for calculating …
quantum mechanical systems. We present state-of-the-art methods for calculating …
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations
Vibrational spectroscopy is one of the most important experimental techniques for the
characterization of molecules and materials. Spectroscopic signatures retrieved in …
characterization of molecules and materials. Spectroscopic signatures retrieved in …
Main and satellite features in the Ni 2p XPS of NiO
The origin and assignment of the complex main and satellite X-ray photoelectron
spectroscopy (XPS) features of the cations in ionic compounds have been the subject of …
spectroscopy (XPS) features of the cations in ionic compounds have been the subject of …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
Observation of an inner-shell orbital clock transition in neutral ytterbium atoms
We observe a weakly allowed optical transition of atomic ytterbium from the ground state to
the metastable state 4 f 13 5 d 6 s 2 (J= 2) for all five bosonic and two fermionic isotopes with …
the metastable state 4 f 13 5 d 6 s 2 (J= 2) for all five bosonic and two fermionic isotopes with …
[HTML][HTML] Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling
We present a gauge-origin invariant exact two-component (X2C) approach within a modern
density functional framework, supporting meta-generalized gradient approximations such as …
density functional framework, supporting meta-generalized gradient approximations such as …
Deformation versus sphericity in the ground states of the lightest gold isotopes
The changes in mean-squared charge radii of neutron-deficient gold nuclei have been
determined using the in-source, resonance-ionization laser spectroscopy technique, at the …
determined using the in-source, resonance-ionization laser spectroscopy technique, at the …
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods
The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
We report the implementation of effective quantum electrodynamics (QED) potentials for all-
electron four-component relativistic molecular calculations using the DIRAC code. The …
electron four-component relativistic molecular calculations using the DIRAC code. The …
[HTML][HTML] Current density functional framework for spin–orbit coupling
Relativistic two-component density functional calculations are carried out in a non-collinear
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …