期刊
CHEMCATCHEM
卷 4, 期 5, 页码 636-640出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cctc.201100498
关键词
density functional theory; free energy calculations; proton coupled electron transfer; water oxidation
资金
- Emmanuel College at Cambridge
- Swiss National Supercomputing Centre (CSCS)
- EPSRC [EP/F038356/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F038356/1] Funding Source: researchfish
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