Determining theCP-violating phase γ

The weak phase γ is conventionally probed by theB _s→ρ ⁰ mode. The predicted rate is tiny. Even if aB _s→ρ ⁰ K _s rate difference could be established, it would not be clear that sin 2γ had been measured, because amplitudes with other weak phases may contribute significantly. Non-CP eigenstates, such asB _s →D _s ^± K ^?, have a two-fold advantage overB _s→ρ ⁰ K _s. Their rates are orders of magnitude above that forB _s→ρ ⁰ K _s, and they probe theCP-violating phase γ, without any contamination from other weak phases. Detailed time-dependent studies of non-CP eigenstates remove possible final-state phases and extract the weak phase γ.     

Advances in methods and algorithms in a modern quantum chemistry program package

Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.     

Cyanide Bridged Platinum-Iron Complexes as Cisplatin Prodrug Systems: Design and Computational Study

The potential role of cyanide-bridged platinum-iron complexes as an anti-cancer Pt(IV) prodrug is studied. We present design principles of a dual-function prodrug that can upon reduction dissociate and release concurrently six cisplatin units and a ferricyanide anion per prodrug unit. The prodrug molecule is a unique complex of hepta metal centers consisting of a ferricyanide core with six Pt(IV) centers each bonded to the Fe(III) core through a cyano ligand. The functionality of the prodrug is addressed through density functional theory (DFT) calculations.     

Ab initio study of charge transport of hydrogen functionalized palladium wires

We present ab initio calculations of transport properties of palladium wires in the presence of hydrogen. Detailed investigations have been conducted with a pure palladium wire and with opening a gap inside the wire in which the transition between point contact regime and tunneling regime occurs. The effect of the presence of hydrogen in the gap is studied for different ranges of the gap size. The hydrogen mediated transport in the contact and tunneling regimes of the gap are analyzed and compared. It is predicted that only in large enough distances the hydrogen presence increases the conductance. The effect of additional hydrogen molecules on the gap is also studied.     

CP asymmetries in (semi-)inclusive B^0 decays

It was recently pointed out that inclusive decays could show mixing-induced CP violation. The totally inclusive asymmetry is expected to be tiny [] because of large cancellations among the asymmetries in the charmless, single charm and double charm final states. Enriching particular final state configurations could significantly increase the CP-asymmetry and observability. Such studies can extract fundamental CKM (Cabibbo-Kobayashi-Maskawa) parameters, and (perhaps) even . A superb vertex detector could see CP violation with flavor-tagged mesons within the CKM model. Because the effects could be significantly larger due to new physics, they should be searched for in existing or soon available data samples. Received: 3 July 1998 / Published online: 22 October 1998     

Benchmarking the performance of density functional theory based Green's function formalism utilizing different self-energy models in calculating electronic transmission through molecular systems

Electronic transmission through a metal-molecule-metal system is calculated by employing a Green's function formalism in the scattering based scheme. Self-energy models representing the bulk and the potential bias are used to describe electron transport through the molecular system. Different self-energies can be defined by varying the partition between device and bulk regions of the metal-molecule-metal model system. In addition, the self-energies are calculated with different representations of the bulk through its Green's function. In this work, the dependence of the calculated transmission on varying the self-energy subspaces is benchmarked. The calculated transmission is monitored with respect to the different choices defining the self-energy model. In this report, we focus on one-dimensional model systems with electronic structures calculated at the density functional level of theory.