Double-quantum dipolar recoupling at high magic-angle spinning rates

A full investigation of the possible homonuclear double-quantum recoupling sequences, based on the RN family of sequences with N < or = 20, is given. Several new RN sequences, R16(6)(5), R18(8)(5), and R18(10)(5), were applied at high magic-angle spinning rates and compared with theory. The R18(10)(5) technique can be used to recouple dipolar couplings at spinning rates up to 39 kHz, and the application of the sequence in an INADEQUATE experiment is shown for a spinning rate of 30 kHz.     

Tautomeric populations of the charged species of 1,12‐diamino‐3,6,9‐triazadodecane (SpmTrien) studied with computer simulations and cluster expansions

Correct net charge and protonation pattern in the polyamine backbone is one of the major factors that define the interactions of this class of compounds. 1,12‐diamino‐3,6,9‐triazadodecane (SpmTrien) is a isosteric charge deficient analogue of naturally occurring spermine (Spm) with different biological features. The tautomeric populations of each SpmTrien charge state were estimated with computer simulations, molecular dynamics (MD) and quantum mechanical calculations, and cluster expansions separately. In the computer simulations, tautomeric populations of each charge state were obtained by constrained least‐squares fitting the theoretically calculated (GIAO B3LYP/6‐311 + G**) ¹⁵ N NMR chemical shieldings of SpmTrien tautomers to the experimentally measured chemical shifts. Theoretical chemical shieldings were calculated for water complexes of SpmTrien obtained from MD simulations in explicit water. Both methods gave highly similar realistic results. SpmTrien has many major populations of tautomers at biologically relevant charge states of three (+3) and four (+4) thus enabling a large variety of structures for specific ionic interactions. Copyright © 2013 John Wiley & Sons, Ltd.     

Electronic structure of platinum at ultrahigh pressure

Abstract

Platinum is studied, theoretically, under very high compression. The calculated equation of state is found to agree well with the recent experimental data. At V/V₀ = 0.4, where V₀ is the experimental equilibrium volume, we find a transition from the face centered cubic structure (fcc), found at ambient pressure, to the body centered cubic structure (bcc). The calculated transition pressure is 26 Mbar. The stabilization of the bcc structure is explained by the eigen value sum.     

The truncatedSVD as a method for regularization

The truncated singular value decomposition (SVD) is considered as a method for regularization of ill-posed linear least squares problems. In particular, the truncated SVD solution is compared with the usual regularized solution. Necessary conditions are defined in which the two methods will yield similar results. This investigation suggests the truncated SVD as a favorable alternative to standard-form regularization in cases of ill-conditioned matrices with well-determined numerical rank.This work was carried out while the author visited the Dept. of Computer Science, Stanford University, California, U.S.A., and was supported in part by National Science Foundation Grant Number DCR 8412314, by a Fulbright Supplementary Grant, and by the Danish Space Board.     

The representation of thermodynamic properties at high pressures

It is sometimes advantageous to have an expression for the Gibbs energy, G_m(T,P), from which one can analytically derive an expression for the Heimholtz energy, F_m(T, V_m). Such an expression is suggested for solid substances and it is shown how expressions for other physical properties can be derived from it.     

Mass measurements of neutron-deficient nuclides close to A = 80 with a Penning trap

The masses of ^{80, 81, 82, 83}Y, ^{83, 84, 85, 86, 88}Zr and ^{85, 86, 87, 88}Nb have been measured with a typical precision of 7keV by using the Penning trap setup at IGISOL. The mass of ⁸⁴Zr has been measured for the first time. These precise mass measurements have improved S_p and Q_EC values for astrophysically important nuclides.     

The complete matter sector in a three-generation compactification

We consider a Calabi-Yau compactification paradigm with three light generations and anR-symmetry. From a special form of the Tian-Yau manifold, we also construct a new three-generation model with markedly different phenomenology. Thecomplete spectrum of all light matter fields is obtained in a universal way and moreover in a physically suitable basis, allowing a straightforward analysis of all their couplings. Here we discuss all the renormalizable Yukawa couplings. This computation can equally well be repeated for all compactification models based on Calabi-Yau complete intersections in products of homogeneous spaces.     

Multi-Wavelength Optical Packet Routing Technologies Based on Superstructured Fiber Bragg Gratings

A WDM compatible Edge-to-Edge Self-Routed optical packet switched network that simplifies the optical processing is proposed. The system employs all-optical packet label generation and recognition using coded superstructured Fiber Bragg gratings.