𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio conformational analysis and geometry optimization of cyclooctane and comparison with molecular mechanics results

✍ Scribed by Khamis Siam; Olga V. Dorofeeva; Vladimir S. Mastryukov; John D. Ewbank; Norman L. Allinger; Lothar Schäfer


Book ID
119116933
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
671 KB
Volume
164
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Ab initio and molecular mechanics confor
✍ Michael Ramek; Anne-Marie Kelterer; Sonja Nikolić 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 243 KB 👁 2 views

The energetically low-lying parts of the potential energy surface of Ž . L -proline were investigated by ab initio RHFr6-311qqG)) calculations. The results are discussed with respect to the parametrization of the MM3 force field and in comparison with those obtained earlier for glycine and ␣-alanine

Conformational analysis by combined ab i
✍ M. Askari; D.L. Merrifield; Lothar Schäfer 📂 Article 📅 1976 🏛 Elsevier Science 🌐 French ⚖ 125 KB

The most successful computational approach to the conformational analysis of medium-sized molecules with 30-40 atoms or more is presently based on molecular mechanics and empirical force fields. Because of their empirical nature, these procedures can at times lead to rather inconclusive results. In

Comparison of ab initio, semiempirical,
✍ David M. Ferguson; Ian R. Gould; William A. Glauser; Stefan Schroeder; Peter A. 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 821 KB

The potential energy surfaces of four cyclic alkanes have been examined using molecular mechanics, semiempirical, and ab initio methods to determine if they produce mutually consistent results and investigate the source of any errors between the methods. The C5 -CR cyclic alkanes were chosen since t