نتایج جستجو برای: structure property relationship studies
تعداد نتایج: 3314396 فیلتر نتایج به سال:
nowadays knowledge is a strategic and valuable resource as well as a property for any organization. without proper management and use of this valuable resource, providing good quality products and services is difficult and sometimes impossible. on the other hand, implementing knowledge management without appropriate structure is not possible. organizations should adopt structures that allow the...
Cephalosporins are of key clinical importance for treatment of bacterial infections. In the past decade, many cephalosporins have been synthesized and evaluated for antibacterial activity. These cephalosporins, with broad spectra of activity and high stability against various β-lactamases such as cefixime, cefteram pivoxil, and cefpodoxime proxetil, have been developed and introduced in clinica...
This paper presents a density functional theory (DFT)/time-dependent DFT (TD-DFT) study on the lowest lying singlet and triplet excited states of 20 selected polybrominateddiphenyl ether (PBDE) congeners, with the solvation effect included in the calculations using the polarized continuum model (PCM). The results obtained showed that for most of the brominated diphenyl ether (BDE) congeners, th...
A coumarin-based prodrug system plays a significant role in preparing esterase-sensitive prodrugs of amines and peptides. The electronic structures of 27 coumarin-based prodrugs developed in our lab were calculated at a B3LYP/6-31+G (d,p) level with a Gaussian 03 program. The calculated structural parameters were taken as theoretical descriptors to establish five novel QSPR models. The SMLR lin...
abstract. topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. graph theory is a delightful playground for the exploration of proof techniques in discrete mathematics and its results have applications in many areas of sciences. a graph is a ...
this paper presents theoretical and numerical state-of-the-art information in the field of hygro-thermo-mechanical deformation simulation in structural concrete. the aspects discussed include coupled hygro-thermo-mechanical performance of porous materials including concrete, multi-scale simulation of concrete properties especially the volumetric and structural deformation performance, and the m...
Detailed structural and noncovalent interactions in two thiazole derivatives (N-(4-Bromophenyl)-2-(methylthio)thiazole-5-carboxamide Ethyl-5-((4-bromophenyl)carbamoyl)thiazole-4-carboxylate) are investigated by single crystal X-ray diffraction study computational approaches. The structure investigation revealed that various like C-H…O, N-H…O, N-H…N hydrogen bonds Br…Br involved constructing rin...
This paper investigates the relationship of ownership structure and corporate performance of China’s listed property companies. Data from all the listed property companies on China’s stock market from 2000 to 2002 to study ownership concentration, type of controlling shares and their relation to corporate performance. The methodology applied is the conventional ordinary least square (OLS) model...
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