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ABSTRACT:
SUBMITTER: Mace A
PROVIDER: S-EPMC6460401 | biostudies-literature | 2019 Apr
REPOSITORIES: biostudies-literature
Mace Amber A Barthel Senja S Smit Berend B
Journal of chemical theory and computation 20190313 4
For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems with low diffusion coefficients molecular dynamics can be prohibitively expensive. An alternative is to compute the hopping rates between adsorption sites using transition state theory. For large-scale screening this requires the automatic detection of the transition states between the adsorption sit ...[more]