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Recent advances in advanced quantum chemistry and quantum chemistry interfaced with model potentials are discussed, with the primary focus on new scalable implementations in the GAMESS electronic structure suite of programs. Applications to solvent effects and surface science are discussed.

3 List of original publications 8 Abbreviations 9

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Asymptotic analytical solutions are derived for the configuration posed by Quon [Phys. Fluids, 26, 632 (1983)] for diffusion-driven flow in a tilted square container when the diffusive parameter R is small. The key regions of the asymptotic structure are outlined and leading-order solutions are determined in most of those regions. The analysis follows that in Page & Johnson [J. Fluid Mech., 629...

To the degree that citizens have participated in, or derived benefits from, social institutions that have helped cause serious, life-threatening, or rights-threatening environmental injustice (EIJ), this article argues that they have duties either to stop their participation in these institutions or to compensate for it by helping to reform them. (EIJ occurs whenever children, poor people, mino...

In the natural-Ianguage-proce88ing re8earch community, the u8efulne88 of computer tool8 for te8ting lingui8tic analY8e8 i8 often taken for granted. LingUi8t8, on the other hand, have generally been unaware of or ambivalent about 8uch device8. We di8cu88 8everal a5pect5 of computer U5e that are preeminent in e5tabli5hing the utility for lingui5tic re5earch of computer tool5 and de5cribe 5everal ...

1.1 Markov Processes Consider a set of states S1, S2, . . . SN . A discrete Markov process is one in which the system is in a particular state at any given time. The state can be changed only at discrete intervals of time. We denote the time instants associated with state changes with as t = 1, 2, . . . and we denote the actual state at time t as qt. The current state in an n-order Markov proce...

Antimicrobials that are associated with QT prolongation include the. Torsades de pointes (TdP), a potentially fatal polymorphic ventricular. . are more susceptible to the effects of these small changes than are others [17, 18].. As a result of increased exposure to an IKr-blocking agent, risk of TdP may increase [ 26, 27].

In a previous study, we have found that the speed of stopping a response is delayed when response readiness is reduced by cuing the probability of no-go trials [Acta Psychol. 111 (2002) 155]. Other investigators observed that responses are more forceful when the probability to respond is low than when it is high (e.g. [Quart. J. Exp. Psychol. A 50 (1997) 405]). In this study, the hypothesis was...