selected publications
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academic article
- Ab initio simulation of the IR spectra of pyrope, grossular, and andradite 2008-10-1
- Uniplanar orientations as a tool to assign vibrational modes of polymer chain 2007-5-29
- Vibrational spectrum of katoite Ca3Al2[(OH) 4]3: A periodic ab initio study 2006-1-19
- Ab initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO3 calcite 2006-1-1