Search Results - "quantum-mechanical calculations"

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    The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study

    The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study by De La Pierre, Marco, Bruno, M., Manfredotti, C., Nestola, F., Prencipe, M., Manfredotti, C.

    Published 2014
    Subjects: Get full text
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    On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations

    On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations by Orlando, R., De La Pierre, M, Zicovich-Wilson, C., Erba, A., Dovesi, R.

    Published 2014
    Subjects: Get full text

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