objective(s): the novel 7-hydroxycoumarinyl gallates derivatives are detected in many pharmaceutical compounds like anticancer and antimicrobial agents. whereas carbon nanotubes (cnts) have been discussed for nanomedicine applications and in particular as drug delivery systems. the capability of armchair (5, 5) swcnt -based drug delivery system in the therapy of anticancer has been investigated...

the ability of the present semiempirical quantum mechanics methods are surveyed for reproducing the transannular interaction in the bifunctional n-phenyl-5-azocanones. the am1 method is the best with the order of reliability being am1, pm3, mndo and mindo/3. am1 calculations were then carried out for quantification of transannular interaction. the n(o) ionization potential has been used for thi...

An attempt is made to show in a straightforward way how a body-fixed frame may be constructed in classical and hence in quantum mechanics for a polyatomic molecule with the aid of which the vibration-rotation behavior of the molecule may be described.

conformations and electronic properties of a series of imidazobenzodiazepines are investigated by am1 semi-empirical quantum mechanics method. it is shown that substitution of cl in position 7 instead of 8, changes the geometry of the seven membered lactam ring; this may put the n5 nitrogen in a better positon to act as a hydrogen bond acceptor, and the phenyl ring in position 6 is probably mor...

in this paper we study properties of symbols such that these belong to class of symbols sitting insidesm ρ,φ that we shall introduce as the following. so for because hypoelliptic pseudodifferential operatorsplays a key role in quantum mechanics we will investigate some properties of m−hypoelliptic pseudodifferential operators for which define base on this class of symbols. also we consider maxi...