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This paper addresses the problem of consistent energy-based coupling of atomistic and continuum models of materials, limited to zero-temperature statics of simple crystals. It has been widely recognized that the most practical coupled methods exhibit large ...
Transition-metal-catalyzed C-C coupling reactions have been extensively studied in the past three decades. These reactions have become invaluable to fundamental research and industrial applications, because they can be used construct complicated molecules ...
Dark matter, gauge coupling unification, and the strong CP problem find a common and simple solution (in the absence of naturalness) within axion models. We show that such a solution, even without specifying the details of the model implementation, makes t ...
A nickel pincer complex is found to catalyze alkyl–alkyl Kumada coupling reactions of 1,3- and 1,4-substituted cyclohexyl halides and tetrahydropyrans with an excellent diastereoselectivity. The mechanistic investigation of the coupling reactions provides ...
The electro-mechanical coupling and resonance characteristics of a piezoelectric modulated thin film bulk acoustic wave resonator (PMBAR) is described quantitatively. The derived 1-D analytical model is in agreement with 2-D finite element modeling (FEM). ...
Institute of Electrical and Electronics Engineers2011
The nickel pincer complex 1 catalyzes the cross-coupling of the title compounds with remarkable substrate scope and functional group tolerance. A nickel/alkynyl species was isolated and shown to be catalytically competent. THF=tetrahydrofuran, O-TMEDA=bis[ ...
A general and straightforward protocol for the cross-coupling of non-activated alkyl halides with heterocyclic CH bonds has been developed. The transformation is chemo- and regioselective and many functional groups on both coupling partners are tolerated. ...
We study systems of identical coupled oscillators introducing a distribution of delay times in the coupling. For arbitrary network topologies, we show that the frequency and stability of the fully synchronized states depend only on the mean of the delay di ...
In the context of coupling methods that match molecular dynamics with finite elements, we focus on the finite temperature and heat rates treatment done by Bridging Domain approaches. The energy dissipation occurring due to the projection of the fine scale ...
Cross coupling of non-activated alkyl halides is a potentially transformative methodology in organic synthesis. Herein we review the recent development of nickel-catalyzed coupling of non-activated alkyl halides. The current understanding of the mechanism ...