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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...
Tallennettuna:
| Julkaisussa: | J Chem Theory Comput |
|---|---|
| Päätekijät: | , |
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
2016
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| Aiheet: | |
| Linkit: | 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 |
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