Linköpings universitet Materials Science Computational Materials Science from ab initio
نویسنده
چکیده
Rajeev Ahuja use state-of-the-art theoretical methods to tackle complex material science systems at a very hight level of detail.
منابع مشابه
First - Principles Modeling of the Amyloid - Forming Peptide
This thesis presents an ab initio study of biological molecules using first-principles molecular dynamics. Density functional theory and Car-Parrinello molecular dynamics are used in the computational modeling of the water molecules and the amyloidforming peptide GNNQQNY derived from the yeast prion protein Sup35. The Young's modulus of the fibril obtained from the ab initio method is larger th...
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