Quantum molecular dynamics study of the Su-Schrieffer-Heeger model

A quantum molecular dynamics technique is presented to compute the static and dynamic properties of a system of fermions coupled to classical degrees of freedom. The method is employed to investigate the properties of the Su-Schrieffer-Heeger model, an electron-phonon model which is often used to describe the electronic properties of conjugated polymers. The Su-Schrieffer-Heeger model is shown to exhibit a metal-insulator transition away from half-filling. In the metallic phase the electron transport is collective and shows the features characteristic of Fröhlich conductivity. Our simulation data for the optical absorption at room-temperature are in good agreement with experiment.     

Classical,Quantum and Event-by-Event Simulation of a Stern–Gerlach Experiment with Neutrons

We present a comprehensive simulation study of the Newtonian and quantum model of a Stern–Gerlach experiment with cold neutrons. By solving Newton’s equation of motion and the time-dependent Pauli equation for a wide range of uniform magnetic field strengths, we scrutinize the role of the latter for drawing the conclusion that the magnetic moment of the neutron is quantized. We then demonstrate that a marginal modification of the Newtonian model suffices to construct, without invoking any concept of quantum theory, an event-based subquantum model that eliminates the shortcomings of the classical model and yields results that are in qualitative agreement with experiment and quantum theory. In this event-by-event model, the intrinsic angular momentum can take any value on the sphere, yet, for a sufficiently strong uniform magnetic field, the particle beam splits in two, exactly as in experiment and in concert with quantum theory.     

Liquid chromatographic assay for the protease inhibitor atazanavir in plasma

Atazanavir is the most recently introduced protease inhibitor for the suppression of the anti-human immunodeficiency virus. A sensitive and selective reversed-phase liquid chromatographic assay for this drug in human plasma has been developed and validated. Atazanavir was isolated from a 500 microL plasma sample using liquid-liquid extraction with dichloromethane. After evaporation and reconstitution of the extract the sample was analysed using liquid chromatography and ultraviolet detection at 280 nm. In the evaluated concentration range (44-4395 ng/mL atazanavir), intra-day precisions were < or =7% and inter-day precisions were < or =14%. Accuracies between 96 and 106% were found. The lower limit of quantification was 44 ng/mL with an intra-day precision of 7%, an inter-day precision of 14% and an accuracy of 87%. There was no interference from 32 tested potentially co-administrated drugs and metabolites. The usefulness of the assay was demonstrated for samples obtained from an HIV-infected patient treated with atazanavir.     

The simplified Hubbard model in one and two dimensions

Thermodynamic and dynamic properties of the one and two-dimensional simplified Hubbard model are studied. At zero temperature and half filling, no metal-insulator transition occurs for nonzero couplingU and the system is an antiferromagnetic insulator. The behavior of the gap in the single-particle density of states is investigated as a function ofU, temperature and band fillingp. For weak to intermediate coupling the gap at half filling closes for increasing temperatures. The ground state of doped lattices exhibits a metal-insulator transition at ?4d<U _c (p)≦?2d (d is the lattice dimensionality) and displays ferromagnetism without long-range order forU>U _c . The co-existence for variable temperatures and electron densities of metallic behavior and magnetic and charge-density long-range order is demonstrated. The critical temperature for long-range order is calculated for the half-filled two-dimensional case. Results for the optical conductivity and several thermodynamic properties are presented.     

Quantum interference of charged identical particles

We present the results of a computer simulation study of charged-particle interferometry, combining features of both the Aharonov-Bohm and Hanbury Brown-Twiss experiment. In contrast to a previous theoretical analysis of this experiment, we find that the Aharonov-Bohm effect is also present in the cross-correlated two-particle intensity. A simple, time-independent scattering theory that leads to conclusions that are in concert with the simulation data is given.     

Rapid parallel synthesis of dipeptide diphenyl phosphonate esters as inhibitors of dipeptidyl peptidases

In this paper, we present a parallel synthesis of several series of dipeptide diphenyl phosphonates that are known to be irreversible inhibitors of serine proteases. Polymer-assisted solution-phase synthesis (PASP) is used for the rapid and clean coupling between various alpha-aminoalkyl diphenyl phosphonate ester building blocks and commercially available or easily accessible amino acids. These compounds were used for the rapid profiling of dipeptidyl peptidase II (DPP II) and the closely related dipeptidyl peptidase IV (DPP IV). A highly selective DPP II inhibitor was identified, N-cyclopentylglycyl-NHCH(C(6)H(5))PO(OPh)(2) (9.35), that will be useful to discriminate between DPP II and DPP IV in biological systems in order to further elucidate the biological function of DPP II.     

Influence of observations on the misclassification probability in quadratic discriminant analysis

In this paper it is studied how observations in the training sample affect the misclassification probability of a quadratic discriminant rule. An approach based on partial influence functions is followed. It allows to quantify the effect of observations in the training sample on the performance of the associated classification rule. Focus is on the effect of outliers on the misclassification rate, merely than on the estimates of the parameters of the quadratic discriminant rule. The expression for the partial influence function is then used to construct a diagnostic tool for detecting influential observations. Applications on real data sets are provided.