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Ab initio calculations for elucidation of the lanosterol 14α-demethylation mechanism

✍ Scribed by B.M Cabrera-Vivas; F.J Meléndez; L.M.R Martı́nez-Aguilera; C Kubli-Garfias


Book ID
114141138
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
198 KB
Volume
532
Category
Article
ISSN
0166-1280

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Ab initio potentials for the calculation
✍ J. Purton; R. Jones; C. R. A. Catlow; M. Leslie 📂 Article 📅 1993 🏛 Springer-Verlag 🌐 English ⚖ 827 KB

Ab initio LDF theory has been used to derive interatomic potentials for the Si-O and O-O interaction in e-quartz. The potentials have been used to study the lattice dynamical properties of c~-quartz from 1 atm to 12.5 Gpa pressure. The results are compared with other calculated and experimentally de