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Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data
Incorporation of quantum mechanical electronic structure data is necessary to properly capture the physics of many chemical processes. Proton hopping in water, which involves rearrangement of chemical and hydrogen bonds, is one such example of an inherently quantum mechanical process. Standard ab in...
Uloženo v:
| Vydáno v: | J Chem Phys |
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| Hlavní autoři: | , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
AIP Publishing LLC
2017
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5584654/ https://ncbi.nlm.nih.gov/pubmed/29096465 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4985903 |
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