نتایج جستجو برای: theoretical chemistry
تعداد نتایج: 397520 فیلتر نتایج به سال:
altan derivatives of polycyclic conjugated hydrocarbons were recently introduced and studied in theoretical organic chemistry. we now provide a generalization of the altan concept, applicable to any graph. several earlier noticed topological properties of altan derivatives of polycyclic conjugated hydrocarbons are shown to be the properties of all altan derivatives of all graphs. among these ar...
In theoretical chemistry, molecular structure descriptors are used to compute properties of chemical compounds. Among them Wiener, Szeged and detour indices play significant roles in anticipating chemical phenomena. In the present paper, we study these topological indices with respect to their difference number.
mathematical chemistry is a branch of theoretical chemistry for discussion and prediction of the molecular structure using mathematical methods without necessarily referring to quantum mechanics. in theoretical chemistry, distance-based molecular structure descriptors are used for modeling physical, pharmacologic, biological and other properties of chemical compounds. the wiener polarity index ...
We review recently developed methods to efficiently utilize the Cholesky decomposition technique in electronic structure calculations. The review starts with a brief introduction to the basics of the Cholesky decomposition technique. Subsequently, examples of applications of the technique to ab inito procedures are presented. The technique is demonstrated to be a special type of a resolution-of...
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