Ab Initio Characterization of Phenylnitrenium and Phenylcarbene: Remarkably Different Properties for Isoelectronic Species von Cramer, Christopher J, Dulles, Frederic J, Falvey, Daniel E

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Full valence complete active space SCF, multireference CI, and density functional calculations of 1A1—3B1 singlet—triplet gaps for the valence-isoelectronic series BH-2, CH2, NH+2,... von Cramer, Christopher J., Dulles, Frederic J., Storer, Joey W., Worthington, Sharon E.

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Relative stability of alternative chair forms and hydroxymethyl conformations of β- d-glucopyranose von Barrows, Susan E., Dulles, Frederic J., Cramer, Christopher J., French, Alfred D., Truhlar, Donald G.

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Monte Carlo Study of Small Benzene Clusters. 1. Structure and Internal Motions von Dulles, Frederic J, Bartell, Lawrence S

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Monte Carlo Study of Small Benzene Clusters. 2. Transition from Rigid to Fluxional Forms von Bartell, Lawrence S, Dulles, Frederic J

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Density functional theory: excited states and spin annihilation von Cramer, Christopher J., Dulles, Frederic J., Giesen, David J., Almlöf, Jan

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Structure and dynamics of molecular clusters: diagnostic criteria in Monte Carlo computations von Bartell, Lawrence S, Dulles, Frederic J, Chuko, Borjing

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Full valence complete active space SCF, multireference CI, and density functional calculations of 1A 1— 3B 1 singlet—triplet gaps for the valence-isoelectronic series BH - 2, CH 2,... von Cramer, Christopher J., Dulles, Frederic J., Storer, Joey W., Worthington, Sharon E.

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Monte Carlo Studies of Phase Transitions in Clusters of Tellurium Hexafluoride and Benzene von Dulles, Frederic J., Chuko, Bor-Jing, Bartell, Lawrence S.

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