Blar i NTNU Open på forfatter "Ringholm, Magnus"
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Electronegativity equalization in molecular mechanics
Ringholm, Magnus (Master thesis, 2009) -
Vibrational motion in molecules
Ofstad, Benedicte (Master thesis, 2014)Zero-point vibrational corrections are carried out with analytical geometry and property derivatives at DFT level. This correction is obtained using a variation-perturbation approach, and is carried out around a variationally ...