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    Article

    Nonlinear electric response of polyampholytes

    The behavior of polyampholytes (PAs) in electric fields is investigated by Monte Carlo simulations. In bulk it is found that the response of the PA depends on the charge sequence. For small repeating units of ...

    Malek O. Khan, Torbjörn Åkesson, Cliff E. Woodward… in Theoretical Chemistry Accounts (2003)

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    Article

    A critical study of basis set effects and the use of approximate natural orbitals in SCF-CI calculations of molecular geometries and heats of reaction

    SCF-CI calculations have been performed on a number of chemical reactions between closed shell molecules in order to determine the heats of reaction. Contracted Gaussian type atomic basis sets of three differe...

    Gunnar Karlström, Bo Jönsson, Björn O. Roos, Per E. M. Siegbahn in Theoretica chimica acta (1978)