[HTML][HTML] Hexagonal boron nitride monolayers on metal supports: Versatile templates for atoms, molecules and nanostructures
W Auwärter - Surface Science Reports, 2019 - Elsevier
Hexagonal boron nitride (hBN) monolayers have attracted considerable interest as
atomically thin sp 2-hybridized sheets that are readily synthesized on various metal …
atomically thin sp 2-hybridized sheets that are readily synthesized on various metal …
Competition of van der Waals and chemical forces on gold–sulfur surfaces and nanoparticles
JR Reimers, MJ Ford, SM Marcuccio, J Ulstrup… - Nature Reviews …, 2017 - nature.com
Chemists generally believe that covalent and ionic bonds form much stronger links between
atoms than the van der Waals force does. However, this is not always so. We present cases …
atoms than the van der Waals force does. However, this is not always so. We present cases …
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 …
Water flow in single-wall nanotubes: Oxygen makes it slip, hydrogen makes it stick
Experimental measurements have reported ultrafast and radius-dependent water transport
in carbon nanotubes which are absent in boron nitride nanotubes. Despite considerable …
in carbon nanotubes which are absent in boron nitride nanotubes. Despite considerable …
The many faces of heterogeneous ice nucleation: Interplay between surface morphology and hydrophobicity
What makes a material a good ice nucleating agent? Despite the importance of
heterogeneous ice nucleation to a variety of fields, from cloud science to microbiology, major …
heterogeneous ice nucleation to a variety of fields, from cloud science to microbiology, major …
Gas sensing properties of a two-dimensional graphene/h-BN multi-heterostructure toward H2O, NH3 and NO2: A first principles study
Two dimensional nanomaterials are promising for gas sensing applications due to their
large surface to volume ratio. Recent studies show that the sensitivity of pristine graphene …
large surface to volume ratio. Recent studies show that the sensitivity of pristine graphene …
Understanding non-covalent interactions in larger molecular complexes from first principles
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 …
Water Electric Field Induced Modulation of the Wetting of Hexagonal Boron Nitride: Insights from Multiscale Modeling of Many-Body Polarization
Understanding the behavior of water contacting two-dimensional materials, such as
hexagonal boron nitride (hBN), is important in practical applications, including seawater …
hexagonal boron nitride (hBN), is important in practical applications, including seawater …
Noncovalent interactions by quantum Monte Carlo
Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-
body problems such as the stationary Schrödinger equation. The review introduces basic …
body problems such as the stationary Schrödinger equation. The review introduces basic …
[HTML][HTML] Hexagonal boron nitride and water interaction parameters
The study of hexagonal boron nitride (hBN) in microfluidic and nanofluidic applications at
the atomic level requires accurate force field parameters to describe the water-hBN …
the atomic level requires accurate force field parameters to describe the water-hBN …