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N,N-Dimethylaminodiboranate complexes with praseodymium, samarium, erbium, and uranium, which are potential chemical vapor deposition precursors for the deposition of metal boride and oxide thin films, have been investigated by DFT guided by field-ionizati ...
Design formulations for calculation of bond strength in structural concrete members usually include a number of parameters such as the stress acting in the reinforcement, the concrete cover and the diameter of the reinforcing bars. These parameters are act ...
This paper investigates the effects of temperature, thermal cycling and humidity on the structural response of SG-laminated reinforced glass beams (SG = SentryGlas®). To do so, a series of pull-out test (to investigate the bond strength of the SG interlaye ...
The hydrogen storage properties of Fe2(dobdc) (dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate) and an oxidized analog, Fe2(O2)(dobdc), have been examd. using several complementary techniques, including low-pressure gas adsorption, neutron powder diffractio ...
Studying solvation of a large molecule on an atomic level is challenging because of the transient character and inhomogeneity of hydrogen bonding in liquid water. We studied water clusters of a protonated macrocyclic decapeptide, gramicidin S, which were p ...
Heck shortens the distance. Palladium-catalyzed activation of C(sp3)-H bond by a σ-alkyl Pd(II) complex generated in situ from a remote arylhalide function is developed. The novel domino carbopalladation/C(sp3)-C(sp3) bond forming process allowed a rapid a ...
A set of low-strain commensurate interface structures for epitaxial graphene on SiC(0001) are obtained by combining rotated graphene supercells with m x m or m root 3 x m root 3R30 degrees SiC cells. For two among the interfaces with lowest strain, corresp ...
Abstract - Ferrate [Fe(VI); FeO42-] is an emerging oxidizing agent capable of controlling chemical and microbial water contaminants. Here, inactivation of MS2 coliphage by Fe(VI) was examined. The inactivation kinetics observed in individual batch experime ...
Low-pressure adsorption of carbon dioxide and nitrogen was studied in both acidic and copper-exchanged forms of SSZ-13, a zeolite contg. an 8-ring window. Under ideal conditions for industrial sepns. of CO2 from N2, the ideal adsorbed soln. theory selectiv ...
Density functional calculations applying periodic boundary conditions have been performed to investigate adsorption and cracking of light alkanes (C 3-C 6) on zeolite H-ZSM-5. Intrinsic energy barriers were obtained from single-point calculations by applyi ...