von Neumann’s trace inequality for Hilbert–Schmidt operators

von Neumann’s inequality in matrix theory refers to the fact that the Frobenius scalar product of two matrices is less than or equal to the scalar product of the respective singular values. Moreover, equality can only happen if the two matrices share a joint set of singular vectors, and this latter part is hard to find in the literature. We extend these facts to the separable Hilbert space setting, and provide a self-contained proof of the “latter part”.     

PTML modeling for peptide discovery: in silico design of non-hemolytic peptides with antihypertensive activity

Molecular Diversity - Hypertension is a medical condition that affects millions of people worldwide. Despite the high efficacy of the current antihypertensive drugs, they are associated with...     

Fast and efficient preparation of Baylis-Hillman-derived (E)-allylic azides and related compounds in aqueous medium

A practical access to alkyl- and aryl-substituted (E)-2-(azidomethyl)alkenoates and related azido compounds from the corresponding allylic bromides in aqueous acetone is described. An alternative method to obtain the starting bromides based on heterogeneous catalysis under mild conditions was also investigated.     

The boundary trace and generalized boundary value problem for semilinear elliptic equations with coercive absorption

In the first part of the paper we establish the existence of a boundary trace for positive solutions of the equation ?Δu + g(x, u) = 0 in a smooth domain Ω ? ?^N, for a general class of positive nonlinearities. This class includes every space independent, monotone increasing g which satisfies the Keller‐Osserman condition as well as degenerate nonlinearities g_α,q of the form g_α,q (x, u) = d(x, ?Ω)^α |u|^q?1 u, with α > ?2 and q > 1. The boundary trace is given by a positive regular Borel measure which may blow up on compact sets. In the second part we concentrate on the family of nonlinearities {g_α,q}, determine the critical value of the exponent q (for fixed α > ?2) and discuss (a) positive solutions with an isolated singularity, for subcritical nonlinearities and (b) the boundary value problem for ?Δu + g_α,q (x, u) = 0 with boundary data given by a positive regular Borel measure (possibly unbounded). We show that, in the subcritical case, the problem possesses a unique solution for every such measure. © 2003 Wiley Periodicals, Inc.     

Quantitative Depth Profiling of K-Doped Fullerene Films Using XPS and SIMS

 Phenomena accompanying electrochemical doping of solid fullerene films with potassium were studied by sputter ion depth profiling (XPS and SIMS). The potassium distribution was determined, and artifacts associated with possible damage of the layer composition caused by ion impact were investigated and discussed. To compare the charge transfer while reductive doping is taking place at fullerene/solution interface with doping from gas phase, model layers were prepared and doped by potassium under UHV conditions. It was found that sputtering by Ar⁺ primary ions yields both accurate information on the alkaline metal distribution and on its concentration. Sputtering by O⁺ ions led to an enrichment of potassium, apparently due to the reactivity of oxygen with the fullerene matrix. It is shown that the reductive doping starts at the fullerene/solution interface. The concentration of potassium in the doped films was found to be lower than expected from the charge transferred during the electrochemical reduction. Other phase transformations such as hydrogenation are discussed. Received March 4, 2002; accepted July 26, 2002     

On formal integration in composition rings of polynomials

This author wants to express his thanks to the School of Information Engineering at Teesside Polytechnic, Middlesbrough, England, for its support and hospitality during a visiting appointment of 3 months in 1989, when this paper was written.     

Singlet versus triplet dynamics of β-carotene studied by quantum control spectroscopy

Biomolecules very often present complex energy deactivation networks with overlapping electronic absorption bands, making their study a difficult task. This can be especially true in transient absorption spectroscopy when signals from bleach, excited state absorption and stimulated emission contribute to the signal. However, quantum control spectroscopy can be used to discriminate specific electronic states of interest by applying specifically designed laser pulses. Recently, we have shown the control of energy flow in bacterial light-harvesting using shaped pump pulses in the visible and the selective population of pathways in carotenoids using an additional depletion pulse in the transient absorption technique. Here, we apply a closed-loop optimization approach to β-carotene using a spatial light modulator to decipher the energy flow network after a multiphoton excitation with a shaped ultrashort pulse in the near-IR. After excitation, two overlapping bands were detected and identified as the S₁ state and the first triplet state T₁. Using the transient absorption signal at a specific probe delay as feedback, the triplet signal could be optimized over the singlet contribution.     

Bubble point pressure estimates from Gibbs ensemble simulations

Bubble pressure points of ethanol–1,1,1,2,3,3,3-heptafluoropropane (HFC-227ea refrigerant) mixtures from the third Industrial Fluid Properties Simulation Challenge are computed using publicly available molecular simulation software. Several published force fields are compared against the known answers provided in the contest guidelines and the best force fields are used to make predictions for the unknown results.