Origin of the overpotential for oxygen reduction at a fuel-cell cathode
Article Abstract:
A method for calculating the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations is presented. The method is used in combination with detailed density functional calculations to develop a detailed description of the free-energy landscape of the electrochemical oxygen reduction reaction over Pt(111) as a function of applied bias.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Stabilization and destabilization of the C(super sigma) - H...=C hydrogen bonds involving proline residues in helices
Article Abstract:
The factors leading to the stabilization and destabilization of the C(super sigma) - H...=C hydrogen bonds are determined using ab initio and density functional methods at HF/6-31G*, B3LYP/6-31+G**, B3LYP/6-311+G**, and MP2/6-31+G** levels. The calculations are performed for 16 helical models with their structures generated from the X-ray structures of proteins.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Bacteriochlorophyll in electric field
Article Abstract:
Time density functional theory (TDDFT) and a multilevel perturbation model are used to study the transition energies, polarizability, and dipole moments of a bacteriochlorophyll in an electric field. It is deduced that to reach agreement it is not enough to use the Q and Soret bands of the bacteriochlorophyll but additional energy levels need to be introduced.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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