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Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology
(Journal of Chemical Theory and Computation, 2010-08)
The rates of intramolecular proton transfer are calculated on a full-dimensional reactive electronic potential energy surface that incorporates high-level ab initio calculations along the reaction path and by using classical ...
Theoretical Studies of An(II)(2)(C(8)H(8))(2) (An = Th, Pa, U, and Np) Complexes: The Search for Double-Stuffed Actinide Metallocenes
(Inorganic Chemistry, 2010-07-19)
Complexes of the form An(2)(C(8)H(8))(2) (An = Th, Pa, U, and Np) were investigated using density functional theory with scalar-relativistic effective core potentials. For uranium, a coaxial isomer with D(8h) symmetry is ...