نتایج جستجو برای: quantum theory of atoms in molecules qtaim
تعداد نتایج: 24511444 فیلتر نتایج به سال:
magnesium oxide nanotubes of finite length are investigated by the density functional theory (dft) at the b3lyp/6-31g (d) level. the (6, 0) zigzag and (4, 4) armchair of mgo nanotubes were considered and nuclear magnetic resonance properties including isotropic and anisotropic chemical shielding parameters (csi and csa) were calculated for 25mg and 17o atoms of the optimized structures for the ...
The concepts of atoms and bonds in molecules which appeared in chemistry during the nineteenth century are unavoidable to explain the structure and the reactivity of the matter at a chemical level of understanding. Although they can be criticized from a strict reductionist point of view, because neither atoms nor bonds are observable in the sense of quantum mechanics, the topological and statis...
abstract amino acids are building blocks of proteins, and play a vital role in living beings existence and their functionality. the interaction of these compounds with metal ions is of great importance to biochemists, and chemists, because their functions can be utilized as a model in understanding enzymes mechanism for transport of metal ions to tissues. among twenty essential amino acids w...
The molecular properties known to play an essential role in drug-receptor interaction of substructures models of bioactive molecules have been studied using chemical quantum calculations. 1,4-diformyl-piperazine and 1,4-dithionyl-piperazine have been used as models to probe conformational behaviors and some electronic properties of substructure of some tri-substituted piperazine showing dual an...
abstract nowadaysphotovoltaic solar cells (pvs) areacknowledged the fastest growing energy technology in the word, however, they only account for only fraction of current global renewable energy capacity. it isrecognized that this incomplete market penetration has been largely a result of the technology’sexcessive cost. so researchers are trying to find innovative, economic way with theaim of ...
a frame semantic approach to the study of translating cultural scripts in salingers franny and zooey
the frame semantic theory is a nascent approach in the area of translation studies which goes beyond the linguistic barriers and helps us to incorporate cognitive and cultural factors to the study of translation. based on rojos analytical model (2002b), which centered in the frames or knowledge structures activated in the text, the present research explores the various translation problems that...
Background: The aim of this study was to investigate interaction between vanillin and alpha-, beta- and gamma-cyclodextrin carriers for targeted drug delivery and compare the performance between them using theoretical methods. Methods: All theoretical calculations were performed on a Intel® Core™ i5 Processors computer at Kerman University using Gaussian 09 program package (Gaussian, Inc., Wal...
fuzzy logic has been developed over the past three decades into a widely applied techinque in classification and control engineering. today fuzzy logic control is one of the most important applications of fuzzy set theory and specially fuzzy logic. there are two general approachs for using of fuzzy control, software and hardware. integrated circuits as a solution for hardware realization are us...
this research is a study on indicators of listening instruction in iranian english as a foreign language (efl) curriculum at guidance school and high school educational levels. this thesis aims at determining: a) the indicators of listening instruction at guidance school and high school efl curriculum. b) the indicators of listening instruction in irans guidance school and high school efl curri...
The electron density and the electrostatic potential are fundamentally related to the molecular hamiltonian, and hence are the ultimate source of all properties in the ground- and excited-states. The advantages of using molecular descriptors derived from these fundamental scalar fields, both accessible from theory and from experiment, in the formulation of quantitative structure-to-activity and...
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