Harmonic Force Fields for Cyclopropene and Cyclopropane.

Ring Strain in Cyclopropane, Cyclopropene, Silacyclopropane, and Silacyclopropene

The strain energy in four three-membered rings is calculated by using the appropriate isodesmic reactions. Calculations with and without d functions on the heavy atoms indicate that while these polarization functions tend to reduce ring strain, the addition of d orbitals has little effect on the predicted trends. While introduciton of unsaturation drastically increases the strain in the carbon ...

Harmonic-killing Vector Fields *

In this paper we consider the harmonicity of the 1-parameter group of local infinitesimal transformations associated to a vector field on a (pseudo-) Riemannian manifold to study this class of vector fields, which we call harmonic-Killing vector fields.

Force fields for protein simulations.

The cyclopropene pyrolysis story.

Cyclopropene is the last of the small strained ring hydrocarbons to have its thermal decomposition subjected to intensive investigation. This critical review describes the nearly 40 year history of this investigation largely by gas kinetic methods with chromatographic analysis. These studies have revealed that cyclopropenes can decompose by a variety of mechanisms involving diradicals, vinylcar...

Ab Initio Analysis and Harmonic Force Fields of Gallium Nitride Nanoclusters

Computer simulation is a powerful tool to complement experiments helping in a better understanding of unknown phenomena. Ab initio molecular orbital theory involves a huge group of nonempirical or first principles theories developed specifically for chemistry and expanded now to practically all fields of chemistry, physics, materials, electronics, and biology, among others. The theoretical meth...