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…

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…