Quantum Computing without Magic,by Zdzislaw Meglicki

We will discuss the key concepts in density functional theory (DFT), how it can be used to model experimental data, and consider how the synergy between DFT and experiment can give significant insights. The discussion will centre on the scanning tunnelling microscope (STM) and surface problems, tracking the author's personal interest, though the general principles are widely applicable.     

Helium migration in palladium I. Concentration dependence of helium release

Abstract

High temperature gas release from helium-implanted palladium has been investigated for He/Pd atom fractions from 5 × 10^?6 to 5 × 10^?2. The temperature required for 25 per cent He release increases with increasing dose to an atom fraction of 10^?4, where a sudden reversal occurs for higher concentrations. The release is associated with dramatic changes in the surface features of the palladium. A qualitative physical model is presented to explain the data.     

Helium migration in palladium II. scanning electron microscopy examination of high concentration samples

Scanning electron microscopy has been used to examine bulk phenomena of palladium samples annealed at 1200°C after implantation to a dose of 10¹⁷ He atoms/cm² at 5 MeV. A 3μ deep porous layer was found at a depth of 10.9μ±0.3μ. Wide grain boundaries (microcracks) extended from this layer to the top surface of the sample.     

Identification of a set of genes showing regionally enriched expression in the mouse brain

Background

We have recorded responses from single neurons in murine visual cortex to determine the effectiveness of the input from the two murine cone photoreceptor mechanisms and whether there is any unique selectivity for cone inputs at this higher region of the visual system that would support the possibility of colour vision in mice. Each eye was stimulated by diffuse light, either 370 (strong stimulus for the ultra-violet (UV) cone opsin) or 505 nm (exclusively stimulating the middle wavelength sensitive (M) cone opsin), obtained from light emitting diodes (LEDs) in the presence of a strong adapting light that suppressed the responses of rods.

Results

Single cells responded to these diffuse stimuli in all areas of striate cortex. Two types of responsive cells were encountered. One type (135/323 – 42%) had little to no spontaneous activity and responded at either the on and/or the off phase of the light stimulus with a few impulses often of relatively large amplitude. A second type (166/323 – 51%) had spontaneous activity and responded tonically to light stimuli with impulses often of small amplitude. Most of the cells responded similarly to both spectral stimuli. A few (18/323 – 6%) responded strongly or exclusively to one or the other spectral stimulus and rarely in a spectrally opponent manner.

Conclusion

Most cells in murine striate cortex receive excitatory inputs from both UV- and M-cones. A small fraction shows either strong selectivity for one or the other cone mechanism and occasionally cone opponent responses. Cells that could underlie chromatic contrast detection are present but extremely rare in murine striate cortex.     

A Short and Efficient Synthesis of the [3]Triangulene Ring System

Triangulenes are of current interest for potential applications in molecular electronics. We describe here a three step synthesis of the 4,8,12‐trihydro[3]triangulenium cation by cascade cyclization of a tetra‐benzyl alcohol precursor in triflic acid solution. This stable carbocation is easily observed by NMR and optical spectroscopy and is highly fluorescent. Quenching of the cation into basic solutions or by hydride transfer from triethylsilane provides access to stable dihydro and tetrahydro[3]triangulenes. These neutral species interconvert with cations in a complex series of proton and hydride transfers. This route provides several important [3]triangulene precursors. Preliminary experiments designed to generate [3]triangulene in the solution phase provide evidence for its formation and rapid oligomerization.     

EBC-232 and 323: A Structural Conundrum Necessitating Unification of Five In Silico Prediction and Elucidation Methods

Structurally unique halimanes EBC-232 and EBC-323, isolated from the Australian rainforest plant Croton insularis, proved considerably difficult to elucidate. The two diastereomers, which consist an unusual oxo-6,7-spiro ring system fused to a dihydrofuran, were solved by unification and consultation of five in silico NMR elucidation and prediction methods [i.e., ACDLabs, olefin strain energy (OSE), DP4, DU8+ and TD DFT CD]. Structure elucidation challenges of this nature are prime test case examples for empowering future AI learning in structure elucidation.