A Stereooontrolled Approach to Tri and Tetrasubstttuted Cyclohexanones

A series of reactions utilizing acetals 2–5 with organo cuprates was studied to determine the stereoselectivity of the 1,4-conjugate addition. A90:10 stereoselectivity was observed from the reaction of lithium or bromomagnesium divinyl cuprate with acetal 5 which generated a facile entry to the tetrasubstituted cyclohexanone via a consecutive 1,4-conjugate addition - 1,3-alkylation sequence.     

Analog quantum simulation of chemical dynamics

Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born–Oppenheimer approximation further complicates the problem by entangling nuclear and electronic degrees of freedom. Here, we show that analog quantum simulators can efficiently simulate molecular dynamics using commonly available bosonic modes to represent molecular vibrations. Our approach can be implemented in any device with a qudit controllably coupled to bosonic oscillators and with quantum hardware resources that scale linearly with molecular size, and offers significant resource savings compared to digital quantum simulation algorithms. Advantages of our approach include a time resolution orders of magnitude better than ultrafast spectroscopy, the ability to simulate large molecules with limited hardware using a Suzuki–Trotter expansion, and the ability to implement realistic system-bath interactions with only one additional interaction per mode. Our approach can be implemented with current technology; e.g., the conical intersection in pyrazine can be simulated using a single trapped ion. Therefore, we expect our method will enable classically intractable chemical dynamics simulations in the near term.

Dynamics governing ultrafast chemical reactions can be efficiently simulated using analog quantum simulators composed of a coupled system of qudits and bosonic modes.     

A transmission electron microscopy study of the deformation behavior underneath nanoindents in nanoscale Al–TiN multilayered composites

Nanoscale multilayered Al–TiN composites were deposited using the dc magnetron sputtering technique in two different layer thickness ratios, Al : TiN = 1 : 1 and Al : TiN = 9 : 1. The Al layer thickness varied from 2 nm to 450 nm. The hardness of the samples was tested by nanoindentation using a Berkovich tip. Cross-sectional transmission electron microscopy (TEM) was carried out on samples extracted with focused ion beam from below the nanoindents. The results of the hardness tests on the Al–TiN multilayers with two different thickness ratios are presented, together with observations from the cross-sectional TEM studies of the regions underneath the indents. These studies revealed remarkable strength in the multilayers, as well as some very interesting deformation behavior in the TiN layers at extremely small length scales, where the hard TiN layers undergo co-deformation with the Al layers.     

Orca: A Visualization Toolkit for High-Dimensional Data

Abstract

This article describes constructing interactive and dynamic linked data views using the Java programming language. The data views are designed for data that have a multivariate component. The approach to displaying data comes from earlier research on building statistical graphics based on data pipelines, in which different aspects of data processing and graphical rendering are organized conceptually into segments of a pipeline. The software design takes advantage of the object-oriented nature of the Java language to open up the data pipeline, allowing developers to have greater control over their visualization applications. Importantly, new types of data views coded to adhere to a few simple design requirements can easily be integrated with existing pipe sections. This allows access to sophisticated linking and dynamic interaction across all (new and existing) view types. Pipe segments can be accessed from data analysis packages such as Omegahat or R, providing a tight coupling of visual and numerical methods.     

Immunological consequences of methamphetamine protein glycation

The drug of abuse methamphetamine has been found to participate in the aberrant glycation of proteins. The importance of this chemical process has been shown wherein mouse albumin was readily modified with methamphetamine, and injection of this protein into mice yields a significant immune response, even in the absence of adjuvants. Competition experiments revealed that although methamphetamine binds weakly to the elicited antibodies, the primary epitope is composed of both the methamphetamine moiety and glucose-derived cross-linking region. Implications of this phenonomenon in the context of drug addiction are discussed.     

Polyphenyl fluorides

Studies related to the chemistry of aromatic fluorine compounds have been carried out at the Illinois State Geological Survey since 1933. In our reference collection we have several compounds that have not previously been described. This communication records data on 18 biphenyl, three terphenyl and some benzene fluorinated derivatives that were obtained as by-products and/or by specific synthesis.