Strategies for measurements of pseudocontact shifts in protein NMR spectroscopy.

Paramagnetic metal ions bound to proteins generate a dipolar field that can be accurately probed by pseudocontact shifts (PCS) displayed by the protein's nuclear spins. PCS are highly useful for determining the coordinates of individual spins in the molecule and for rapid structure determinations of entire protein-protein and protein-ligand complexes. However, PCS measurements require reliable resonance assignments for the molecule in its paramagnetic state and in a diamagnetic reference state. This article discusses different approaches for pairwise resonance assignments, with emphasis on a strategy which exploits chemical exchange between the two states.     

Formation of arrays of gallium nitride nanorods within mesoporous silica SBA-15

We report the first formation of arrays of GaN nanorods inside the nanoscale channels of mesoporous silica SBA-15. GaCl3 dissolved in toluene was incorporated into the methyl group-functionalized SBA-15 powder. The pore surfaces functionalized with methyl groups should facilitate the impregnation with GaCl3. Formation of GaN nanorod arrays within SBA-15 was carried out by heating the powder to 700 degrees C for 3 h under nitrogen atmosphere, followed by ammonolysis at 900 degrees C for 5 h. epsilon-Ga2O3, an unusual phase for Ga2O3, formed after the first thermal process and was converted into wurtzite GaN during ammonolysis. The final products have been characterized by FT-IR spectra, powder XRD patterns, TEM images and SAED patterns, EDS analysis, and nitrogen adsorption-desorption isotherm measurements to confirm the presence of GaN nanostructures. The nanorods are 6-7.5 nm in diameter, and can be a few hundreds of a nanometer in length to exhibit nanowire structure. Free-standing GaN nanorod arrays were revealed upon removal of the silica framework with HF solution. Optical characterization of the isolated GaN nanorod arrays shows a strong and sharp near band-edge emission at 375 nm, and two phonon-assisted donor-acceptor peaks at 395 and 415 nm. A broad but weak emission in the region of 335-360 nm due to the quantum confinement effect of short nanorods was observed.     

Synthesis of sodium tantalate nanorods by alkalide reduction

NaTaO3 nanorods were synthesized with high (>90%) yield by reduction of TaCl5 with THF solutions of the alkalide K+(15C5)2Na-, followed by product annealing under dynamic vacuum at 250 and 600 degrees C. In addition to the nanorods, the product is comprised of 5-10% approximately 10-nm diameter spheroidal NaTaO3 nanocrystals. The nanorods are generally longer than 500 nm, with some exceeding 1 mum, and 10-100 nm wide, with aspect ratios that vary between 10 and 20:1. Select area electron diffraction patterns of individual nanorods indicate that each nanorod is a single crystal with its axis oriented in the [010] direction.     

Spherical models with a Gates-Penrose-type phase transition

Gates and Penrose have given criteria under which classical gases with weak long-range interactions fail to be described by the van der Waals equation with Maxwell's rule. Unfortunately, examples of equations of state for such systems have not yet been produced. This paper examines the Gates-Penrose class of interactions-i.e.,U (r)=q(r)+(r), in the limit0, where the Fourier transform (p) has a minimum at a nonzero value ofp-for the spherical model on a one-dimensional lattice. Free energy and magnetization isotherms are computed; it is seen that there is a phase transition, but that the zero-field spontaneous magnetization is always zero (a parahelicoidal phase). However, the pair-correlation function may exhibit either long-range order or the appearance of oscillation.     

The intersection of Brownian paths as a case study of a renormalization group method for quantum field theory

A new approach is presented for the study of the probability that the random paths generated by two independent Brownian motions in ^d intersect or, more generally, are within a short distancea of each other. The well known behavior of that function ofa-above, below, and at the critical dimensiond=4, as well as further corrections, are derived here by means of a single renormalization group equation. The equation's derivation is expected to shed some light on the -function of the _d ⁴ quantum field theory.Sloan Foundation Research Fellow. Research supported in part by NSF grant PHY-8301493     

Relations between subclasses of greedoids

In previous papers many different classes and constructions of greedoids have been defined and studied. This paper documents inclusion relations among all subclasses of greedoids which are known so far. It will be shown that all inclusion relations are proper and that all but one subclasses of interval greedoids are distinct.

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Zusammenfassung In früheren Arbeiten wurden viele verschiedene Klassen und Konstruktionen für Greedoide eingeführt und studiert. In dieser Arbeit werden alle bekannten Inklusionsbeziehungen zwischen Unterklassen von Greedoiden dokumentiert. Es wird gezeigt, daß alle Inklusionsbeziehungen echt und alle Unterklassen mit einer Ausnahme tatsächlich verschieden sind.

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Supported by the joint research project Algorithmic Aspects of Combinatorial Optimization of the Hungarian Academy of Sciences (Magyar Tudományos Akadémia) and the German Research Association (Deutsche Forschungsgemeinschaft, SFB 21). Part of this research was done while the first author was visiting the Department of Combinatorics and Optimization, University of Waterloo.     

Nonlinear one-parametric bottleneck linear programming

We consider the one-parametric linear bottleneck problem min {c (x, t) ¦ x P (t)} where the bottleneck objectivec (x, t):=max {c_j (t) ¦ x_j>0} is minimized subject to linear constraints, i.e. P(t):={x ¦A (t) ·x=b (t), x0}. All coefficients are assumed to be continuous functions of one real parametert which varies in a real intervalS. A method is developed for constructing a partition ofS into subintervals on which either a basis stays optimal or the problem stays infeasible. Finiteness of the partition is due to certain finiteness assumptions on the zeroes of particular combinations of the coefficient functions. Using a lexicographic refinement of the objective function a characterization of the optimality interval of a fixed basis is derived which is independent on explicit information about other bases.

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Zusammenfassung Es werden einparametrische lineare Engpaßprobleme min {c (x, t) ¦x P (t)} betrachtet, wobei die Engpaßzielfunktionc (x, t):=max {c_j (t) ¦ x_j >0} unter linearen Nebenbedingungen, die durch P(t):={x ¦A (t) ·x=b (t), x0} gegeben sind, minimiert wird. Dabei wird angenommen, daß alle Koeffizienten stetige Funktionen eines reellen Parameterst aus einem IntervallS R sind. Es wird eine Methode entwickelt,S derart in Teilintervalle zu zerlegen, daß entweder eine Basis in solch einem Teilintervall optimal oder das Problem unzulässig bleibt. Die Endlichkeit dieser Partition vonS ergibt sich aus Endlichkeitsvoraussetzungen für die Nullstellen von Funktionen, die sich als gewisse Kombinationen der Koeffizientenfunktionen schreiben lassen. Durch eine lexikographische Verfeinerung der Zielfunktion gelingt es, das Intervall zu charakterisieren, in dem eine feste Basis optimal ist. Diese Charakterisierung ist unabhängig von expliziten Informationen über andere Basen.

     

THz spectroscopic investigation of 2,4-dinitrotoluene

We have investigated the terahertz (THz) spectrum of 2,4-DNT by using Fourier transform infrared spectroscopy in the 0.2–19.5 THz region. We also examined low-frequency intermolecular or phonon modes between 0.2 and 1.8 THz via THz time-domain spectroscopy. The extracted absorption coefficient and refractive index of an intermolecular band at 1.08 THz are 110 cm⁻¹ and 1.67, respectively. Density functional theory (DFT) was applied to obtain structure and vibrational frequencies of 2,4-DNT. The calculated results are in agreement with the experimental data. Observed vibrational frequencies have been interpreted using DFT. Two intermolecular or phonon modes were identified at 1.08 and 2.52 THz.     

Characterization of individual atmospheric particles by element mapping in electron probe microanalysis

In this paper procedures for the characterization of individual aerosol particles by element mapping in the electron microprobe are presented. The number, size and qualitative chemical composition of particles is derived from a combination of secondary or backscattered electron images and element distribution maps. Accuracy of the size distribution and reliability of the qualitative analysis procedure were checked with silicate samples. In order to obtain a semi-quantitative estimate of the chemical composition of individual particles the count rates taken from element distribution maps are corrected for matrix and geometric effects using particle ZAF procedures.Dedicated to Professor Dr. rer. nat. Dr. h.c. Hubertus Nickel on the occasion of his 65th birthday