Scott E. Boesch

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Scale factors for (a) low (<1000 cm(-1)) and high harmonic vibrational frequencies, (b) thermal contributions to enthalpy and entropy, and (c) zero-point vibrational energies have been determined for five hybrid functionals (B3P86, B3PW91, PBE1PBE, BH&HLYP, MPW1K), five pure functionals (BLYP, BPW91, PBEPBE, HCTH93, and BP86), four hybrid meta functionals(More)
Photosystem I (PSI) is a multisubunit protein complex which carries out light-induced, transmembrane charge separation in oxygenic photosynthesis. In PSI, the electron-transfer pathway consists of chlorophyll and phylloquinone molecules, as well as iron-sulfur clusters. There are two phylloquinone molecules, which are located in structurally symmetric(More)
The NH(2)(+) stretching modes of secondary amine salts have been previously studied, but the band assignments are inconsistent between the various studies. This paper assigns characteristic NH(2)(+) group frequencies between approximately 2500 and 2400 cm(-1). Crystal structures of four diamine salts are reported here. Vibrational frequencies were(More)
Ubiquinol oxidation to ubiquinone and/or the reverse reaction, ubiquinone reduction to ubiquinol (Scheme 1), is critical in the actions of several enzymes, including cytochrome (cyt) bc1 [1–3] and cyt bo3 ubiquinol oxidase, [4] as well as photosynthesis in bacterial photosynthetic reaction centers. For example, cyt bo3 from E. coli reportedly contains two(More)
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