Chemical understanding is driven by the experimental discovery of new compounds and
reactivity, and is supported by theory and computation that provide detailed physical insight …

In stark contrast to common ice, I h, water ice at planetary interior conditions has been
predicted to become superionic with fast-diffusing (that is, liquid-like) hydrogen ions moving …

This review discusses new developments in shock compression science with a focus on
molecular media. Some basic features of shock and detonation waves, nonlinear excitations …

We present herein a comprehensive density functional theory study toward assessing the
accuracy of two popular gradient-corrected exchange correlation functionals on the structure …

Our recent success in exploiting graphical processing units (GPUs) to accelerate quantum
chemistry computations led to the development of the ab initio nanoreactor, a computational …

This article discusses tabletop high-throughput laser experiments on shock waves in solids
and liquids, where the more usual laser pump pulse is replaced by a 0.5 mm diameter laser …

Delivery of prebiotic compounds to early Earth from an impacting comet is thought to be an
unlikely mechanism for the origins of life because of unfavourable chemical conditions on …

Atomistic simulations are employed to investigate the dynamics of shock-induced bubble
collapse in water. Two types of bubbles (an empty bubble and a bubble filled with N 2 gas) …

Under high pressures and temperatures, molecular systems with substantial polarization
charges, such as ammonia and water, are predicted to form superionic phases and dense …

Approximating the dynamics of atomic nuclei with classical equations of motion in molecular
dynamics (MD) simulations causes an overprediction of the specific heat and omits zero …