Loading...
Toward a general yet effective computational approach for diffusive problems: variable diffusion tensor and DVR solution of the Smoluchowski equation along a general one-dimension coordinate
A generalization to arbitrary large amplitude motions of a recent approach to the evaluation of diffusion tensors [J. Comput. Chem., 2009, 30, 2-13] is presented and implemented in a widely available package for electronic structure computations. A fully black-box tool is obtained, which, starting f...
Na minha lista:
| Udgivet i: | J Chem Theory Comput |
|---|---|
| Main Authors: | , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2016
|
| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5603279/ https://ncbi.nlm.nih.gov/pubmed/27403666 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00388 |
| Tags: |
Tilføj Tag
Ingen Tags, Vær først til at tagge denne postø!
|