A Groß, S Sakong - Chemical reviews, 2022 - ACS Publications
Structures and processes at water/metal interfaces play an important technological role in electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
The development of next-generation electronics requires scaling of channel material thickness down to the two-dimensional limit while maintaining ultralow contact resistance …
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and influence the structure, stability, dynamics, and function of molecules and materials …
MJ Gillan, D Alfe, A Michaelides - The Journal of chemical physics, 2016 - pubs.aip.org
Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry …
T Morawietz, A Singraber… - Proceedings of the …, 2016 - National Acad Sciences
Whereas the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der …
We present a detailed overview of classical molecular simulation studies examining the self- diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …
The accurate description of long-range electron correlation, most prominently including van der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …
In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …
We show how machine learning techniques based on Bayesian inference can be used to enhance the computer simulation of molecular materials, focusing here on water. We train …