ReaxFF Molecular Dynamics Simulations of Large Gold Nanocrystals.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01211
Abstract: A systematic study of gold nanocrystals is carried out using molecular dynamics simulations with reactive force fields. The nanocrystal size is varied between 2 and 10 nm with methane and butane thiolate as ligands. The… read more here.
Keywords: dynamics simulations; gold nanocrystals; simulations large; molecular dynamics ... See more keywords
Towards accurate quantum simulations of large systems with small computers
Sign Up to like & getrecommendations! Published in 2017 at "Scientific Reports"
DOI: 10.1038/srep41263
Abstract: Numerical simulations are important for many systems. In particular, various standard computer programs have been developed for solving the quantum Schrödinger equations. However, the accuracy of these calculations is limited by computer capabilities. In this… read more here.
Keywords: quantum; large systems; accurate quantum; towards accurate ... See more keywords