Pharmacophore annotation using extended Hückel theory

Origin of the minimum in the total energy curve of diamond using the extended Hückel theory

An annotation scheme for Persian based on Autonomous Phrases Theory and Universal Dependencies

A treebank is a corpus with linguistic annotations above the level of the parts of speech. During the first half of the present decade, three treebanks have been developed for Persian either originally or subsequently based on dependency grammar: Persian Treebank (PerTreeBank), Persian Syntactic Dependency Treebank, and Uppsala Persian Dependency Treebank (UPDT). The syntactic analysis of a sen...

Solvation dynamics in ionic fluids: an extended Debye-Hückel dielectric continuum model.

Motivated by our recent proposition on the possibility of using dielectric continuum models to interpret experimental measurements of solvation dynamics in room temperature ionic liquids [J. Phys. Chem. A 110, 8623 (2006)], some detailed simulation studies are performed to test the validity of our proposition. From these simulation studies, it seems to be justified that an extended Debye-Hückel...

Experimental and theoretical STM imaging of xylene isomers on Pd „ 111 ...

We have performed a theoretical and experimental study of the three isomers of xylene, C6H4~CH3!2, adsorbed on Pd~111!. Using scanning tunneling microscopy ~STM!, we imaged the characteristic surface structures and investigated the molecular ordering for meta-, para-, and ortho-xylene adsorbed on Pd~111!. We used extended Hückel theory to predict the characteristic features of individual xylene...

Explicit Collision Simulation of Chemical Reactions in a Graph Based Artificial Chemistry

A Toy Model of an artificial chemistry that treats molecules as graphs was implemented based on a simple Extended Hückel Theory method. Here we describe an extension of the model that models chemical reactions as the result of “collisions”. In order to avoid a possible bias arising from prescribed generic reaction mechanisms, the reactions are simulated in a way that treats the formation and br...