[HTML][HTML] Perspective: Atomistic simulations of water and aqueous systems with machine learning potentials
A Omranpour, P Montero De Hijes, J Behler… - The Journal of …, 2024 - pubs.aip.org
As the most important solvent, water has been at the center of interest since the advent of
computer simulations. While early molecular dynamics and Monte Carlo simulations had to …
computer simulations. While early molecular dynamics and Monte Carlo simulations had to …
Active learning molecular dynamics-assisted insights into ultralow thermal conductivity of two-dimensional covalent organic frameworks
Two-dimensional covalent organic frameworks (2D COFs) are novel materials with high
porosities and large surface areas that are highly sought after for separation technologies …
porosities and large surface areas that are highly sought after for separation technologies …
Investigation of oxygen vacancy effects on acetic acid adsorption on anatase TiO2 (101)
S Guo, J Wang - Research on Chemical Intermediates, 2024 - Springer
Ketonization is an effective means of eliminating carboxylic acids from bio-oil and increasing
the carbon chain. Oxygen vacancy defects in metal oxides affect the catalytic performance …
the carbon chain. Oxygen vacancy defects in metal oxides affect the catalytic performance …
Generation of almost rectangular, square, and hexagonal two-dimensional supercells
Y Hinuma - Science and Technology of Advanced Materials …, 2024 - Taylor & Francis
This study outlines procedures to make 2D supercells, of arbitrary crystals and orientations,
with a given size and are almost commensurate with rectanglar, square, or hexagonal …
with a given size and are almost commensurate with rectanglar, square, or hexagonal …