Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). VIII. General principles for computer implementation

The computer implementation of the HOC procedures presented in Parts I, II and III of this series is based on the module principle. It contains a main program and seventeen subroutines in Fortran IV. The system is able to provide unique atom numbering and code for all kinds of chemical compounds in their tremendous variety of structures.     

Linear optics controlled-phase gate made simple

Linear optics quantum logic gates are the best tool to generate multiphoton entanglement. Simplifying a recent approach, we were able to implement the conditional phase gate with only one second-order interference at a polarization dependent beam splitter, thereby significantly increasing its stability. The improved quality of the gate is evaluated by analyzing its entangling capability and by performing full process tomography. The achieved results ensure that this device is well suited for implementation in various multiphoton quantum information protocols.     

Tuning intermolecular interactions in a rodlike polymer assembled at surfaces and in solution

The isolation of single polyelectrolyte chains of water-soluble poly(isocyanodipeptide)s (PICs) bearing carboxylic acid terminated side chains occurring both at surfaces and in solution was accomplished by reducing the intermolecular interactions through complexation with cations or positively charged surfactants.Scanning force microscopy and viscosity analyses revealed that this method allows to tune the conformation of the macromolecule, which is of importance for tailoring the physicochemical properties of the material.This is particularly significant for the use of these polymer chains as seed for biomineralization processes.     

Fixed point formula for holomorphic functions

We show a Lefschetz fixed point formula for holomorphic functions in a bounded domain with smooth boundary in the complex plane. To introduce the Lefschetz number for a holomorphic map of , we make use of the Bergman kernel of this domain. The Lefschetz number is proved to be the sum of the usual contributions of fixed points of the map in and contributions of boundary fixed points, these latter being different for attracting and repulsing fixed points.

     

Molecular origin and dynamic behavior of slip in sheared polymer films

The behavior of the slip length in thin polymer films subject to planar shear is investigated using molecular dynamics simulations. At low shear rates, the slip length extracted from the velocity profiles correlates well with that computed from a Green-Kubo analysis. Beyond chain lengths of about N=10, the molecular weight dependence of the slip length is dominated strongly by the bulk viscosity. The dynamical response of the slip length with increasing shear rate is well captured by a power law up to a critical value where the momentum transfer between wall and fluid reaches its maximum.     

Regenerative amplification of femtosecond laser pulses in Ti:sapphire at multikilohertz repetition rates

We have generated and applied noncoherent x-ray radiation in an all-solid-state laser system operating at repetition rates up to 20 kHz. Based on a model that takes into account the strong thermal loading of the Ti:sapphire rod, a laser cavity with low sensitivity to thermal lensing was chosen. With a maximum pump power of 80 W, an output power as high as 27 W was obtained in gain-switched operation, and, with a seeding from a femtosecond oscillator, 60-fs, 0.8-mJ (8-W) pulses at 10 kHz and 0.32-mJ (6.5-W) pulses at 20 kHz were generated. High power femtosecond output was used to generate x-ray continuum radiation up to 5 keV from a liquid-gallium jet target.     

Maximum Norm Resolvent Estimates for Elliptic Finite Element Operators

We study a finite element approximation A _h, based on simplicial Lagrange elements, of a second order elliptic operator A under homogeneous Dirichlet boundary conditions in two and three dimensions, where h is thought of as a meshsize. The main result of the paper is a new resolvent estimate for the operator A _h in the L -norm. This estimate is uniform with respect to h for the case with at least quadratic elements. In the case with linear elements, the estimate contains on the right a factor proportional to (log log ), where = 1 or = in two or three dimensions, respectively.This revised version was published online in October 2005 with corrections to the Cover Date.     

Behavior of the Bergman Kernel Near Smooth Convex Boundary Points

The nontangential behavior of the Bergman metric near a smooth convex boundary point of a bounded pseudoconvex domain D ⁿ is studied in terms of its multitype.Received January 25, 2002; in revised form June 20, 2002 Published online November 18, 2002