Consistent Energy-Based Atomistic/Continuum Coupling For Two-Body Potentials In One And Two Dimensions
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In an M/M/1/C queue, customers are lost when they arrive to find C customers already present. Assuming that each arriving customer brings a certain amount of revenue, we are interested in calculating the value of an extra waiting place in terms of the expe ...
This dissertation is devoted to the development of well-defined nickel complexes as catalysts for cross coupling processes of alkyl electrophiles. In chapter one, we summarize recent cross coupling methodologies of alkyl electrophiles using nickel based ca ...
Iron(III) bisoxazolinylphenylamido (bopa) pincer complexes are efficient precatalysts for the cross-coupling of nonactivated primary and secondary alkyl halides with phenyl Grignard reagents. The reactions proceed at room temperature in moderate to excelle ...
Iron-catalyzed alkylaryl Kumada coupling has developed into an efficient synthetic method, yet its mechanism remains vague. Here, we apply a bis(oxazolinylphenyl)amido pincer ligand (Bopa) to stabilize the catalytically active Fe center, resulting in isola ...
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 ...
Very few works exist to date on development of a consistent energy-based coupling of atomistic and continuum models of materials in more than one dimension. The difficulty in constructing such a coupling consists in defining a coupled energy whose minimize ...
Encapsulation of metal nanoclusters in porous solid polymer materials is a promising approach to combine the outstanding properties of both, heterogeneous and homogeneous catalysts. We report heterogeneous nano-engineered catalysts containing Pd-nanopartic ...
Flexoelectricity-the coupling between polarization and strain gradients-is a universal effect allowed by symmetry in all materials. Following its discovery several decades ago, studies of flexoelectricity in solids have been scarce due to the seemingly sma ...
In this work we discuss the reliability of the coupling among three-dimensional (3D) and one-dimensional (1D) models that describe blood flowing into the circulatory tree. In particular, we study the physical consistency of the 1D model with respect to the ...
We present an extension of cross-recurrence analysis for dual gaze analysis which is suited for complex situations where for instance the objects of interest are not all visible at all times or when stimulus exploration is not homogeneous. The typicical si ...