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From molecules to solids with the DMol3 approach

Recent extensions of the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method fo...

2000 The Journal of Chemical Physics 10488 citations

On enantiomorph-polarity estimation

The behaviour of Rogers's η parameter for enantiomorph-polarity estimation is examined theoretically and experimentally on simulated intensity data for seven well-assorted compo...

1983 Acta Crystallographica Section A Foun... 10355 citations