The theoretical results indicate that bimetal PdAg(1111) surface can suppress formation of CO, which rationalize well the experimental observation that PdAg bimetal catalysts exhibit improved tolerance toward CO poisoning for HCOOH decomposition.
Going beyond the conventional implementation as has been used for more than a century now, nucleation inhibitors, precursor clusters and non-classical nucleation processes are rationalized as well by analogous concepts based on competing interface and bulk energy terms.
Calculated red-shifts of CO frequencies agree well with the IR-measured ones and correlate with the degree of π*-backdonation which rationalizes as well very good performance of Cu(I) site compared to Ag(I) as the role of zeolitic framework in modifying exchanged cation properties.
The experimental survey generated many such links between drugs and transporters that are difficult to rationalize, as well as links with tantalizing (but far from conclusive) structural similarities - such as that between benzbromarone and the uridine substrate of Fui1p.
Most of these bonds are, however, more elusive than typical chemical bonds of organic molecules, whose nature is known and well rationalized since decades.
The SAR findings revealed in this study has been well rationalized by docking simulation of the key compounds against the crystal structures of the relevant hCA isoforms.
Compared to (311), the kinetically favorable desorption of bound ethylene species from (111) surface well rationalized the higher selectivity for production of ethylene on (111) than (311).
This has been successfully achieved by establishment of a plant overall design of 672 MWe consisting of the reactor system with drastically simplified internals, the compact and double walled coolant boundaries, the well rationalized fuel handling system, the BOP systems introducing up-to-date LWR equipment, and the compact reactor building.
The use of human cell or cell lines for ligand screening can be well rationalized for eventual biomedical application.
Through a detailed theoretical and spectroscopic analysis of the PIs we have shown that the phenomenon we discovered can be well rationalized by a number of crucial parameters, e.g., lifetime, transition energy, and oscillator strength of the photoinduced species.
