scholarly journals Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

2018 ◽  
Vol 119 (4) ◽  
pp. 2453-2523 ◽  
Author(s):  
Konstantinos D. Vogiatzis ◽  
Mikhail V. Polynski ◽  
Justin K. Kirkland ◽  
Jacob Townsend ◽  
Ali Hashemi ◽  
...  
Author(s):  
Alexander J. Browne ◽  
Aleksandra Krajewska ◽  
Alexandra Gibbs

Spin-orbit coupling is a quantum effect that can give rise to exotic electronic and magnetic states in the compounds of the 4d and 5d transition metals. Exploratory synthesis, chemical tuning...


Author(s):  
S. Nakahara ◽  
D. M. Maher

Since Head first demonstrated the advantages of computer displayed theoretical intensities from defective crystals, computer display techniques have become important in image analysis. However the computational methods employed resort largely to numerical integration of the dynamical equations of electron diffraction. As a consequence, the interpretation of the results in terms of the defect displacement field and diffracting variables is difficult to follow in detail. In contrast to this type of computational approach which is based on a plane-wave expansion of the excited waves within the crystal (i.e. Darwin representation ), Wilkens assumed scattering of modified Bloch waves by an imperfect crystal. For localized defects, the wave amplitudes can be described analytically and this formulation has been used successfully to predict the black-white symmetry of images arising from small dislocation loops.


Author(s):  
R.W. Carpenter

Interest in precipitation processes in silicon appears to be centered on transition metals (for intrinsic and extrinsic gettering), and oxygen and carbon in thermally aged materials, and on oxygen, carbon, and nitrogen in ion implanted materials to form buried dielectric layers. A steadily increasing number of applications of microanalysis to these problems are appearing. but still far less than the number of imaging/diffraction investigations. Microanalysis applications appear to be paced by instrumentation development. The precipitation reaction products are small and the presence of carbon is often an important consideration. Small high current probes are important and cryogenic specimen holders are required for consistent suppression of contamination buildup on specimen areas of interest. Focussed probes useful for microanalysis should be in the range of 0.1 to 1nA, and estimates of spatial resolution to be expected for thin foil specimens can be made from the curves shown in Fig. 1.


2021 ◽  
Author(s):  
Wu Lan ◽  
Yuan Peng Du ◽  
Songlan Sun ◽  
Jean Behaghel de Bueren ◽  
Florent Héroguel ◽  
...  

We performed a steady state high-yielding depolymerization of soluble acetal-stabilized lignin in flow, which offered a window into challenges and opportunities that will be faced when continuously processing this feedstock.


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