X-ray absorption microscopy of bacterial surface protein layers: X-ray damage

The electronic structure of individual sheets of the bacterial surface protein layer (S layer) of Bacillus sphaericus NCTC 9602 was studied using a photoemission electron microscope (PEEM) operating in near-edge X-ray absorption fine structure spectroscopy mode. The laterally resolved measurements performed at the C 1s, N 1s, and O 1s thresholds on fresh samples revealed characteristic differences compared to the laterally integrated data, where substrate contributions were taken along with the protein signals. During the PEEM experiments an irradiation-induced increase of the C-C bond density at the cost of the densities of the C-O and C-N bonds related to a rearrangement of the contributing atoms of the S layer deposited onto a Si substrate was observed. The critical irradiation doses for the C-O and C-N bond breaking and formation of the new C-C bonds were derived.     

Effect of terminal groups on the electronic structure of hyperbranched polyacetylene

Quantum mechanics calculations at B3LYP/6‐31G (d)//HF/3‐21G (d) level of the theory were carried out on second generation dendritic polyacetylenic oligomers bearing different terminal groups to clarify the impact of their nature on the electronic structure of hyperbranched polyacetylene. It was found that steric and electronic factors affect the electronic properties of the studied dendrimers. While the steric hindrances independently of the nature of a terminal group tend to increase band gap and ionisation potential and decrease electron affinity, the interaction of lone electron pairs and π‐electrons of the terminal groups with the rest of the molecule produces specific changes in the electronic structure of each particular group. A general feature of the studied dendrimers is that upon ionisation or addition of an electron to the dendrimer the molecules become more planar.     

Exact Asymptotics of the Density of the Transition Probability for Discontinuous Markov Processes

In this paper we consider some Kolmogorov–Feller equations with a small parameter h. We present a method for constructing the exact (exponential) asymptotics of the fundamental solution of these equations for finite time intervals uniformly with respect to h. This means that we construct an asymptotics of the density of the transition probability for discontinuous Markov processes. We justify the asymptotic solutions constructed. We also present an algorithm for constructing all terms of the asymptotics of the logarithmic limit (logarithmic asymptotics) of the fundamental solution as t → +0 uniformly with respect to h. We write formulas of the asymptotics of the logarithmic limit for some special cases as t → +0. The method presented in this paper also allows us to construct exact asymptotics of solutions of initial–boundary value problems that are of probability meaning.     

Analytical second derivatives of the energy in MNDO methods

Analytical second derivatives of the energy are derived and efficiently implemented for semiempirical MNDO-type methods including AM1, PM3, and MNDO/d. A new algorithm for the simultaneous solution of several CPHF equations is proposed in which the amount of memory required is independent of the number of iterations. The analytical approach is faster than the numerical approach typically by a factor of 5 and exhibits a reliable convergence over a wide range of molecules. The asymptotic memory and secondary storage requirements of the reported procedure can be as low as O(N²) without significant degradation of the performance. © 1996 by John Wiley & Sons, Inc.     

Multilevel Preconditioners for Mixed Methods for Second Order Elliptic Problems

A new approach for constructing algebraic multilevel preconditioners for mixed finite element methods for second order elliptic problems with tensor coefficients on general geometry is proposed. The linear system arising from the mixed methods is first algebraically condensed to a symmetric, positive definite system for Lagrange multipliers, which corresponds to a linear system generated by standard nonconforming finite element methods. Algebraic multilevel preconditioners for this system are then constructed based on a triangulation of the domain into tetrahedral substructures. Explicit estimates of condition numbers and simple computational schemes are established for the constructed preconditioners. Finally, numerical results for the mixed finite element methods are presented to illustrate the present theory.     

Phase slippage at the interface: normal metal/sliding charge-density wave

Phase slippage is required at the current electrodes of quasi-one-dimensional conductors with a charge density wave (CDW) ground state for the conversion from free to condensed carriers. We have performed at the ESRF high-resolution X-ray measurements of the spatially varying shift q(x) of the CDW satellite wave vector between current contacts on a thin NbSe₃ whisker in the sliding state. Applying direct currents, we observe at 90 K a steep exponential decrease of the shift within a few hundred microns from the contact. The CDW strain profile q(x) reflects the carrier conversion process, via nucleation and growth of phase-dislocation loops. Pulsed current measurements of the shift q show important differences between pulsed and dc current data, revealing a spatially dependent relaxational behaviour of the CDW strain. Using time-resolved high spatial resolution X-ray we observe at 300 μm from the electrode a stretched exponential-type decay of the shift q(t) upon switching off the current (T=75 K): q(t)=q₀[exp(−t/τ)^μ] with τ=23 ms and μ=0.36.