Hydrated arrays of acidic surface groups as model systems for interfacial structure and mechanisms in PEMs
Article Abstract:
Structural conformations and cooperative mechanisms at a minimally hydrated two-dimensional array of flexible acidic surface groups are explored utilizing ab initio quantum mechanical calculations. At small separations between surface groups, an additional water molecule interacts only weakly with the minimally hydrated array while the energy needed to remove one water molecule exceeds 1 eV.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Calculated reaction cycle of cytochrome c oxidase
Article Abstract:
Quantum mechanical calculations are used for studying the catalytic cycle of cytochrome c oxidase. The energetics of the catalytic cycle is reproduced and the atomic structures of the intermediates and the structures of nonactive resting intermediates are described.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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