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Ab Initio Calculations of Intermediates of Oxygen Reduction on Low-Index Platinum Surfaces

✍ Scribed by Panchenko, A.; Koper, M. T. M.; Shubina, T. E.; Mitchell, S. J.; Roduner, E.


Book ID
118259962
Publisher
The Electrochemical Society
Year
2004
Tongue
English
Weight
419 KB
Volume
151
Category
Article
ISSN
0013-4651

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Ab initio SCF calculations on low-energy
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## Abstract Results from __ab initio__ self‐consistent field (SCF) calculations with a 3‐21G and a double‐zeta‐plus polarization (DZP) basis set on four low‐energy conformations of cyclohexaglycine are reported. In agreement with results from semiempirical and molecular mechanics force field calcul