𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Study of the thermal decomposition of 3-cyclopentenone by using the AM1 semiempirical method

✍ Scribed by J. Joaquín Quirante; Fernando Enríquez

Publisher
Springer
Year
1994
Tongue
English
Weight
492 KB
Volume
89
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Hydration of small anions: Calculations
Hydration of small anions: Calculations by the AM1 semiempirical method
✍ Larry P. Davis; Larry W. Burggraf; Donn M. Storch 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 888 KB

The AM1 semiempirical molecular orbital method has been used to calculate successive heats of hydration of small anions, including hydride, hydroxide, and the halogen ions, for cluster sizes up to 11 water molecules surrounding the central anion. Heats of hydration agree with available experimental

A theoretical study of the rotational is
A theoretical study of the rotational isomers of nitrosomethanol by semiempirical (AM1) and ab initio methods
✍ Derek Higgins; Colin Thomson 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 899 KB

The conformational potential energy surface as a function of the two internal torsion angles in C-nitrosomethanol has been obtained using the semiempirical AM1 method. Optimized geometries are reported for the local minima on this surface and also for the corresponding points on the HF/6-31G, 6-31G\

Geometry optimization of Kringle 1 of pl
Geometry optimization of Kringle 1 of plasminogen using the PM3 semiempirical method
✍ Andrew D. Daniels; Gustavo E. Scuseria; Ödön Farkas; H. Bernhard Schlegel 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 212 KB 👁 2 views

The results of a geometry optimization on the 1226 atom Kringle 1 of plasminogen are presented. The energy and gradients were calculated using a linearscaling PM3 semiempirical method with a conjugate gradient density matrix search replacing the diagonalization step. The geometry was optimized with