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  • 1.
    Baltzer, Lars
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry II.
    DeGrado, W. F.
    Engineering and design: Expanding the protein world2004In: Editorial overview Current Opinion of Structural Biology, Vol. 14, p. 455-457Article, review/survey (Other (popular scientific, debate etc.))
  • 2.
    Hermansson, Kersti
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    Ojamäe, Lars
    From Molecule to Cluster to Bulk - Water OH Vibrations in Different Surroundings1992In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 42, no 5, p. 1251-1270Article, review/survey (Refereed)
    Abstract [en]

    Vibrational spectra for the O-H stretching motion of HDO molecules in different surroundings have been calculated by quantum mechanical ab initio methods and compared with experimental spectra. The free water molecule, water chains, and ion-water clusters are discussed. Solvent effects on OH vibrations in liquid water have been calculated as well as "in-crystal" OH frequencies in some ice and ionic crystalline hydrate structures. The importance of nonadditivity effects, electron correlation (at the MP2 level), and long-range interactions for the total frequency downshift is demonstrated. It is shown that the inclusion of these effects, in conjunction with a variational quantum mechanical treatment of the anharmonic vibrational stretching motion (force constants up to the fourth order), yields vibrational frequencies in quantitative agreement with experiment for a wide range of aqueous systems.

  • 3. Scrimin, P.
    et al.
    Baltzer, Lars
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Chemistry. Department of Biochemistry and Organic Chemistry, Organic Chemistry II.
    Model Systems2005In: Editorial Overwiev, Current Opinion of Chemical Biology, no 9, p. 620-621Article, review/survey (Other (popular scientific, debate etc.))
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