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Article: Data on chemical theory and computation published by researchers at Ruhr University.
- Article from:
- Chemicals & Chemistry
- Article date:
- November 13, 2009
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"In the light of the important role played by the carboxylate group in bio- and coordination chemistry, its consistent and reliable parametrization for molecular simulations is crucial," scientists writing in the Journal of Chemical Theory and Computation report.
"The experimental vibrational spectra of three carboxylate anions (formate, acetate, and benzoate) both in the gas phase and in the condensed phase (as sodium salts) are interpreted on the basis of high-quality ab initio calculations. The interaction with the counterion (metal cation) is shown to be of major importance in the interpretation of the spectral features of the carboxylate group both in the ...
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Article: Ruhr University publishes research in plasma ...
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... ... wrote R. Sabry and colleagues, Ruhr University. The researchers concluded: The ... information, contact R. Sabry, Ruhr University of Bochum, Institute Theoret Physics ... 4501, USA. Keywords: Physics, Ruhr University. This article was prepared by Physics ...
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