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Insights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux
(American Chemical Society, 2012)
The mechanism of a simple S N2 reaction, viz; OH - + CH 3F = CH 3OH + F - has been studied within the framework of reaction force and reaction electronic flux. We have computationally investigated three different types of ...
Zeolites surface reactions pointed out by charge parameters
(Elsevier Science, 2001-08)
The diffusion potential technique was applied to determine the isoelectric point (IEP) of solid samples taken after different reaction times in two selected zeolite hydrothermal transformations (1). NaA to HS and (2) NaY ...
Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O-2
(Elsevier B.V., 2002-06-10)
The structural and electronic properties of bulk and both oxidized and reduced SnO2(110) surfaces as well as the adsorption process of O-2 on the reduced surface have been investigated by periodic DFT calculations at B3LYP ...
Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O-2
(Elsevier B.V., 2002-06-10)
The structural and electronic properties of bulk and both oxidized and reduced SnO2(110) surfaces as well as the adsorption process of O-2 on the reduced surface have been investigated by periodic DFT calculations at B3LYP ...