This article outlines some basic concepts of relativistic quantum chemistry and recent
developments of relativistic methods for the calculation of the molecular properties that …

The latest release of NWChem delivers an open-source computational chemistry package
with extensive capabilities for large scale simulations of chemical and biological systems …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

This perspective article discusses some broadly-known and some less broadly-known
consequences of Einstein's special relativity in quantum chemistry, and provides a brief …

The ability to predict the solubility and stability of lithium polysulfide is vital in realizing longer
lasting lithium–sulfur batteries. Herein we report combined experimental and computational …

We discuss our implementation and application of time-dependent density functional theory
(TDDFT) to core-level near-edge absorption spectroscopy, using both linear-response (LR) …

We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit
coupling (SOC) treatments in Kohn-Sham and hybrid density functional theory by providing …

In this review, we discuss the current status of analytic derivative theory in relativistic
quantum chemistry. A brief overview of the basic theory for the available relativistic quantum …

Density functional theory (DFT) calculations of molecular hyperfine tensors were
implemented as a second derivative property within the two-component relativistic zeroth …

Several research groups have observed magnetism in monolayer-protected gold cluster
samples, but the results were often contradictory, and thus, a clear understanding of this …