Theory and practice of modeling van der Waals interactions in electronic-structure calculations
The accurate description of long-range electron correlation, most prominently including van
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …
The first-principles phase diagram of monolayer nanoconfined water
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena
in geology and biology. However, the properties of nanoscale water can be substantially …
in geology and biology. However, the properties of nanoscale water can be substantially …
Temperature-pressure phase diagram of confined monolayer water/ice at first-principles accuracy with a machine-learning force field
Understanding the phase behaviour of nanoconfined water films is of fundamental
importance in broad fields of science and engineering. However, the phase behaviour of the …
importance in broad fields of science and engineering. However, the phase behaviour of the …
Complete steric exclusion of ions and proton transport through confined monolayer water
It has long been an aspirational goal to create artificial structures that allow fast permeation
of water but reject even the smallest hydrated ions, replicating the feat achieved by nature in …
of water but reject even the smallest hydrated ions, replicating the feat achieved by nature in …
Quasi-one-dimensional hydrogen bonding in nanoconfined ice
Abstract The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal
should form four hydrogen bonds. However, in extreme or constrained conditions, the …
should form four hydrogen bonds. However, in extreme or constrained conditions, the …
New insights into the interactions between two‐dimensional ice and two‐dimensional materials
Water is one of the most essential substances for life on Earth and plays a vital role in both
natural and technological processes. Recently, there has been growing interest in studying …
natural and technological processes. Recently, there has been growing interest in studying …
Variational and diffusion quantum Monte Carlo calculations with the CASINO code
RJ Needs, MD Towler, ND Drummond… - The Journal of …, 2020 - pubs.aip.org
We present an overview of the variational and diffusion quantum Monte Carlo methods as
implemented in the casino program. We particularly focus on developments made in the last …
implemented in the casino program. We particularly focus on developments made in the last …
First-principles molecular dynamics simulations of the spontaneous freezing transition of 2D water in a nanoslit
As with bulk ices, two-dimensional (2D) ices exhibit diverse crystalline structures, and the
majority of these 2D structures have been predicted based on classical molecular dynamics …
majority of these 2D structures have been predicted based on classical molecular dynamics …
Understanding non-covalent interactions in larger molecular complexes from first principles
YS Al-Hamdani, A Tkatchenko - The Journal of chemical physics, 2019 - pubs.aip.org
Non-covalent interactions pervade all matter and play a fundamental role in layered
materials, biological systems, and large molecular complexes. Despite this, our accumulated …
materials, biological systems, and large molecular complexes. Despite this, our accumulated …
Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations
H Ghorbanfekr, J Behler… - The Journal of Physical …, 2020 - ACS Publications
Water permeation between stacked layers of hBN sheets forming 2D nanochannels is
investigated using large-scale ab initio-quality molecular dynamics simulations. A high …
investigated using large-scale ab initio-quality molecular dynamics simulations. A high …