Hydrogen embrittlement in metals (HE) is a serious challenge for the use of high strength
materials in engineering practice and a major barrier to the use of hydrogen for global …

Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

Progress in the atomic-scale modeling of matter over the past decade has been tremendous.
This progress has been brought about by improvements in methods for evaluating …

Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …

Water is one of the most important, yet least understood, liquids in nature. Many anomalous
properties of liquid water originate from its well-connected hydrogen bond network 1 …

Harmonic calculations based on density-functional theory are generally the method of
choice for the description of phonon spectra of metals and insulators. The inclusion of …

Preserving the correct dynamics at the coarse-grained (CG) level is a pressing problem in
the development of systematic CG models in soft matter simulation. Starting from the seminal …

The path integral molecular dynamics (PIMD) method provides a convenient way to compute
the quantum mechanical structural and thermodynamic properties of condensed phase …

Water confined in nanopores is ubiquitous in geological, planetary and biological
environments and in nanofluidic settings. Understanding the phase behaviour and proton …

Recent developments in path integral methodology have significantly reduced the
computational expense of including quantum mechanical effects in the nuclear motion in ab …