نتایج جستجو برای: computational chemistry
تعداد نتایج: 368436 فیلتر نتایج به سال:
The main aim of this research is to determine optimal leaching conditions; Eh, pH and complexing agent concentrations, for recovery of Copper from hydroxide sludges such as those produced by electroplating shops, metal finishers, treatment of acid mine drainage, and industrial wastewater in general. This has been preceded by a theoretical approach and numerical and computer calculation. Pot...
Copyright: © 2014 Xiong Li, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. Soils are known to be “skin of the earth” and carry the material basis for human beings. As one of the basic disciplines of ag...
polycyclic aromatic hydrocarbons (such as, anthracene, benzo[a]pyrene and so on) are non-polar, hydrophobic compounds, which are not ionized. they are only slightly soluble in water. they are very dangerous compounds in the environment. the single-walled carbon nanotube (swnt) is used for removal and conversion of anthracene to low-risk products. in this study, electron transfer between anthrac...
Introduction Recently, computational chemistry made great impacts on the catalyst design and development. However, the computational chemistry is mainly employed to clarify the atomistic mechanism of the well-known catalytic reactions and to obtain the electronic information on the catalysts of which property and reactivity are well known experimentally. We suggested that such traditional compu...
Migrating data to a new database model presents problems if there are existing application programs that must continue to access the data, bu that cannot be converted immediately. If the target database is object-oriented, such a legacy program can be encapsulated as an object or a message. We argue that some applications will beneet from further \reiication" of execution instances as database ...
It would be unimaginable to prosecute a drug discovery program without applying appropriate chemoinformatics analyses. In recent years a focus on target affinity and activity has been complemented by techniques to address physico-chemical properties such as lipophilicity and solubility, biological properties such as absorption, distribution, metabolism, elimination and toxicity. As such, a roun...
A computational chemistry toolkit is presented, demonstrating the ability to predict properties related to performance or hazard of these materials. The purpose of this toolkit is to allow the design and assessment of advanced energetic materials before investing in synthesis. Newly developed methods are presented to treat emerging exotic high-nitrogen systems considered as candidates for insen...
According to the American Chemical Society’s “Ethical Guidelines to Publication of Chemical Research": An author’s central obligation is to present an accurate and complete account of the research performed, absolutely avoiding deception, including the data collected or used, as well as an objective discussion of the significance of the research. Data are defined as information collected or use...
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