Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?
نویسندگان
چکیده
منابع مشابه
Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?
The ability of computational methods to predict the structures and energetics that determine the equilibrium of solid state mechanochemical reactions has been assessed. Two previously characterised base-catalysed metathesis reactions between aromatic disulfides are studied using crystal structure prediction methods and lattice energy calculations that combine molecular electronic structure meth...
متن کاملassessment of the efficiency of s.p.g.c refineries using network dea
data envelopment analysis (dea) is a powerful tool for measuring relative efficiency of organizational units referred to as decision making units (dmus). in most cases dmus have network structures with internal linking activities. traditional dea models, however, consider dmus as black boxes with no regard to their linking activities and therefore do not provide decision makers with the reasons...
Is the Taxonomic Composition of Landbird Communities in Mexico Predictable?
Some bird families are more widespread than others both in geography and in habitat use (high-incidence families). The number of Mexican species in a bird family was found to be strongly correlated with the number of communities that possess representatives of that family. This effect did not result from a higher probability of larger families having more widespread species or having species wi...
متن کاملthe use of appropriate madm model for ranking the vendors of mci equipments using fuzzy approach
abstract nowadays, the science of decision making has been paid to more attention due to the complexity of the problems of suppliers selection. as known, one of the efficient tools in economic and human resources development is the extension of communication networks in developing countries. so, the proper selection of suppliers of tc equipments is of concern very much. in this study, a ...
15 صفحه اولbuckling of viscoelastic composite plates using the finite strip method
در سال های اخیر، تقاضای استفاده از تئوری خطی ویسکوالاستیسیته بیشتر شده است. با افزایش استفاده از کامپوزیت های پیشرفته در صنایع هوایی و همچنین استفاده روزافزون از مواد پلیمری، اهمیت روش های دقیق طراحی و تحلیل چنین ساختارهایی بیشتر شده است. این مواد جدید از خودشان رفتارهای مکانیکی ارائه می دهند که با تئوری های الاستیسیته و ویسکوزیته، نمی توان آن ها را توصیف کرد. این مواد، خواص ویسکوالاستیک دارند....
ذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Faraday Discuss.
سال: 2014
ISSN: 1359-6640,1364-5498
DOI: 10.1039/c3fd00162h