This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

Numerous reports claim that quantum advantage, which should emerge as a direct
consequence of the advent of quantum computers, will herald a new era of chemical …

This Article presents two optimized multi-GPU algorithms for Fock matrix construction,
building on the work of Ufimtsev and Martinez [J. Chem. Theory Comput. 2009, 5, 1004 …

Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …

A novel implementation of the self-consistent field (SCF) procedure specifically designed for
high-performance execution on multiple graphics processing units (GPUs) is presented. The …

We explore the framework of a real-time coupled cluster method with a focus on improving
its computational efficiency. Propagation of the wave function via the time-dependent …

Molecular‐level understanding of photoinduced processes is critically important for
breakthroughs in transformative technologies utilizing light, ranging from photomedicine to …

The computation of two-electron repulsion integrals (ERIs) is often the most expensive step
of integral-direct self-consistent field methods. Formally it scales as O (N 4), where N is the …

Aims The aim of this systematic review is to assess the effects of community pharmacist‐led
interventions to optimise the use of antibiotics and identify which interventions are most …