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Ab Initio Cluster Model Calculations on the Chemisorption of CO2 and SO2 Probe Molecules on MgO and CaO (100) Surfaces. A Theoretical Measure of Oxide Basicity
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<i>o</i> model potential representation of the crystalline environment. Theoretical study of the local distortion on NaCl:Cu+
<i>Ab</i> <i>initio</i> model potential study of environmental effects on the Jahn–Teller parameters of Cu2+ and Ag2+ impurities in MgO, CaO, and SrO hosts
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no DOI — not checkedjp0258356b00010/jp0258356b00010_1
no DOI — not checkedECPAIMP interface to Gaussian94/98
no DOI — not checkedPA
no DOI — not checkedDunning, T. H., Jr.; Hay, P. J. InModern Theoretical Chemistry, Schaefer, H. F., Ed.; Plenum: New York, 1976; Vol. III, pp 1−28.
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