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Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface
[Image: see text] Ab initio molecular dynamics (AIMD) and quantum mechanics/molecular mechanics (QM/MM) methods are powerful tools for studying proton solvation, transfer, and transport processes in various environments. However, due to the high computational cost of such methods, achieving sufficie...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444337/ https://www.ncbi.nlm.nih.gov/pubmed/34468142 http://dx.doi.org/10.1021/acs.jctc.1c00609 |