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Density Functional Theory Calculations of the Dissociation of H[2] on (100) 2H-MoS[2] Surfaces: A Key Step in the Hydroprocessing of Crude Oil
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Todorova, Teodora; Alexiev, Valentin; Weber, Thomas – Bulletin of Science, Technology and Society, 2006
Hydrogen activation on the (100) surface of MoS[2] structures was investigated by means of density functional theory calculations. Linear and quadratic synchronous transit methods with a conjugate gradient refinement of the saddle point were used to localize transition states. The calculations include heterolytic and homolytic dissociation of…
Descriptors: Scientific Concepts, Chemistry, Geology, Computation
MacOil--An Oil Exploration Simulation.
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Burger, H. Robert – Journal of Geological Education, 1989
Described is a simulation program designed to teach the geology of oil exploration in a game format. Discussed are information and tools provided, information management, data sets, and availability of the program. (CW)
Descriptors: College Science, Computer Assisted Instruction, Computer Software, Computer Uses in Education
Reviews.
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Newland, Robert J.; And Others – Journal of Chemical Education, 1988
Reviews four organic chemistry computer programs and three books. Software includes: (1) NMR Simulator 7--for IBM or Macintosh, (2) Nucleic Acid Structure and Synthesis--for IBM, (3) Molecular Design Editor--for Apple II, and (4) Synthetic Adventure--for Apple II and IBM. Book topics include physical chemistry, polymer pioneers, and the basics of…
Descriptors: Atomic Structure, Chemistry, College Science, Computer Software