Benchmarking Semiempirical Methods To Compute Electrochemical Formal Potentials
نویسندگان
چکیده
منابع مشابه
Semiempirical modeling of electrochemical charge transfer.
Nanoelectrochemical experiments using detection based on tip enhanced Raman spectroscopy (TERS) show a broad distribution of single-molecule formal potentials E°' for large π-conjugated molecules; theoretical studies are needed to understand the origins of this distribution. In this paper, we present a theoretical approach to determine E°' for electrochemical reactions involving a single molecu...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2018
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.8b05143