Browsing by Subject "Transition state"

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Article

A computational study of the conformations of the boric acid (B(OH)3), its conjugate base ((HO)2BO-) and borate anion (B(OH)4 -)

Stefani, D.; Pashalidis, Ioannis; Nicolaides, Athanassios V. (2008)

The conformations of boric acid (1), its conjugate basis (2) and borate anion (3) have been investigated with the B3LYP, HF, MP2 and QCISD methods with a variety of basis sets. Transition-state structures connecting the ...
Article

Fluctuations in biological and bioinspired electron-transfer reactions

Skourtis, Spiros S.; Waldeck, D. H.; Beratan, David N. (2010)

Central to theories of electron transfer (ET) is the idea that nuclear motion generates a transition state that enables electron flow to proceed, but nuclear motion also induces fluctuations in the donor-acceptor (DA) ...