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...

The implementation and validation of the adaptive buffered force (AdBF) quantum-mechanics/molecular-mechanics (QM/MM) method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM functionality in each code, extending it to allow for redefinition of the QM and MM regions during the simulation and reducing QM-MM interface errors by discarding force...

Quantitative corrections are estimated to three of Franklin's sum rules involving the masses of baryons containing at least one charmed quark and to three analogous sum rules for baryons containing at least one bottom quark. The corrections arise from three-body contributions to baryon interaction energies and are calculated from a semiempirical formula for the colormagnetic contributions to ba...

“Molecular mechanics”-large-scale computer modeling of molecular structure and function-has become one of the most rapidly expanding activities in chemistry and biology. As increasing numbers of scientists turn to these semiempirical computer codes in order to design new drugs, catalysts, artificial enzymes, etc., our incomplete knowledge of the. “weak interactions” of chemistry-van der Waals f...

The quality of quantitative structure-activity relationship (QSAR) models depends on the quality of their constitutive elements including the biological activity, statistical procedure applied, and the physicochemical and structural descriptors. The aim of this study was to assess the comparative use of ab initio and semiempirical quantum chemical calculations for the development of toxicologic...

Using semiempirical PM3 method, a comparative quantum chemical estimation has been carried out of the energy of articaine adsorption on the surfaces of the following composite materials: silica-anaesthetic, polymer-anaesthetic, and silica-polymer-anaesthetic. It has been found that adsorption on silica surface takes place due to electrostatic and nonspecific interactions. The data of quantum ch...

the controversial theories of modern physics created a remarkable revolution in twentieth-century literature. the progressive novelists of the century, inspired by the concepts in quantum mechanics, expressed the concerns of living in the modern world in the form of non-linear, heterogeneous writing based on doubt. in his autobiographical work, entitled w or the childhood memory, george perec p...