This thesis consists of four papers that concern error estimates for the BornOppenheimer molecular dynamics, and adaptive algorithms for the Car-Parrinello and Ehrenfest molecular dynamics. In Paper I, we study error estimates for the Born-Oppenheimer molecular dynamics with nearly crossing potential surfaces. The paper first proves an error estimate showing that the difference of the values of...

Whereas the bearing of mass measurement error on protein identification is sometimes underestimated, uncertainty in observed peptide masses unavoidably translates to ambiguity in subsequent protein identifications. Although ongoing instrumental advances continue to make high accuracy mass spectrometry (MS) increasingly accessible, many proteomics experiments are still conducted with rather larg...

This paper describes two preliminary experiments concerned with the construction of a robot head. The initial design and research is aimed at producing a system with two cameras and two microphones on a system capable of operating with the same degrees of freedom and reflex times as its biological counterpart. Whilst the primary goal of the project is develop an anthropomorphic system with the ...

THEWORK OF DIVERSITY IN LIBRARIES BEGINS at the crossroad where superiority, inaction, and denial become intolerable. Yet in working toward true diversity, we work without the familiar construct of a mainstream. We respond to, or ignore, repetitive critique of being too exclusive or not inclusive enough. We decide whether it is appropriate to quantify the existence of a people or to trust what ...

I propose a comprehensive account of negation as a modal operator, vindicating a moderate logical pluralism. Negation is taken as a quantifier on worlds, restricted by an accessibility relation encoding the basic concept of compatibility. This latter captures the core meaning of the operator. While some candidate negations are then ruled out as violating plausible constraints on compatibility, ...

OBJECTIVE To evaluate the impact of a telephone helpline (Quitline) with additional support (written information) on callers who use the service during a mass media campaign. DESIGN Telephone recall surveys of callers to the helpline carried out two months and one year after their initial call. SETTING Telephone helpline. SUBJECTS Callers to the helpline. MAIN OUTCOME MEASURES Smoking b...

thermal conductivity is an important property of juices in the prediction of heat- and mass-transfer coefficients and in the design of heat- and mass-transfer equipment for the fruit juice industry. an artificial neural network (ann) was developed to predict thermal conductivity of pear juice. temperature and concentration were input variables. thermal conductivity of juices was outputs. the op...