Potential Energy Curves & Material Properties
نویسندگان
چکیده
منابع مشابه
Spectroscopic properties and potential energy curves of low-lying electronic states of RuC.
The RuC molecule has been a challenging species due to the open-shell nature of Ru resulting in a large number of low-lying electronic states. We have carried out state-of-the-art calculations using the complete active space multiconfiguration self-consistent field followed by multireference configuration interaction methods that included up to 18 million configurations, in conjunction with rel...
متن کاملSubsystem-DFT potential-energy curves for weakly interacting systems.
Kohn-Sham density-functional theory (DFT) within the local-density approximation (LDA) or the generalized-gradient approximation (GGA) is known to fail for the correct description of London dispersion interactions. Often, not even bound potential-energy surfaces are obtained for van der Waals complexes, unless special correction schemes are employed. In contrast to that, there has been some evi...
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A new approach to analyze the properties of the energy-momentum tensor T (z) of conformal field theories on generic Riemann surfaces (RS) is proposed. T (z) is decomposed into N components with different monodromy properties, where N is the number of branches in the realization of RS as branch covering over the complex sphere. This decomposition gives rise to new infinite dimensional Lie algebr...
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Steel foam is a material that can now be produced at the laboratory scale using a variety of different processes that create materials with a variety of different morphologies. Steel foam has not, however, been adopted in structural applications. In this paper we review some of the methods available for processing steel foams and the material properties that result from those processes, and dem...
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Resource productivity, measured as GDP output per resource input, is a widespread sustainability indicator combining economic and environmental information. Resource productivity is ubiquitous, from the IPAT identity to the analysis of dematerialization trends and policy goals. High resource productivity is interpreted as the sign of a resource-efficient, and hence more sustainable, economy. It...
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ژورنال
عنوان ژورنال: Materials Sciences and Applications
سال: 2011
ISSN: 2153-117X,2153-1188
DOI: 10.4236/msa.2011.22013