Ever since coronavirus disease 2019 (COVID-19), caused by SARS-CoV-2, was declared a pandemic on March 11, 2020, by the WHO, a concerted effort has been made to find compounds capable of acting on the virus and preventing its replication. In this context, researchers have refocused part of their attention on certain natural compounds that have shown promising effects on the virus. Considering the importance of this topic in the current context, this study aimed to present a critical review and analysis of the main reports of plant-derived compounds as possible inhibitors of the two SARS-CoV-2 proteases: main protease (Mpro) and Papain-like protease (PLpro). From the search in the PubMed database, a total of 165 published articles were found that met the search patterns. A total of 590 unique molecules were identified from a total of 122 articles as potential protease inhibitors. At the same time, 114 molecules reported as natural products and with annotation of theoretical support and antiviral effects were extracted from the COVID-19 Help database. After combining the molecules extracted from articles and those obtained from the database, we identified 648 unique molecules predicted as potential inhibitors of Mpro and/or PLpro. According to our results, several of the predicted compounds with higher theoretical confidence are present in many plants used in traditional medicine and even food, such as flavonoids, carboxylic acids, phenolic acids, triterpenes, terpenes phytosterols, and triterpenoids. These are potential inhibitors of Mpro and PLpro. Although the predictions of several molecules against SARS-CoV-2 are promising, little experimental information was found regarding certain families of compounds. Only 45 out of the 648 unique molecules have experimental data validating them as inhibitors of Mpro or PLpro, with the most frequent scaffold present in these 45 compounds being the flavone. The novelty of this work lies in the analysis of the structural diversity of the chemical space among the molecules predicted as inhibitors of SARS-CoV-2 Mpro and PLpro proteases and the comparison to those molecules experimentally validated. This work emphasizes the need for experimental validation of certain families of compounds, preferentially combining classical enzymatic assays with interaction-based methods. Furthermore, we recommend checking the presence of Pan-Assay Interference Compounds (PAINS) and the presence of molecules previously reported as inhibitors of Mpro or PLpro to optimize resources and time in the discovery of new SARS-CoV-2 antivirals from plant-derived molecules.

Scanning nanobeam electron diffraction (NBED) with fast pixelated detectors is a valuable technique for rapid, spatially resolved mapping of lattice structure over a wide range of length scales. However, intensity variations caused by dynamical diffraction and sample mistilts can hinder the measurement of diffracted disk centers as necessary for quantification. Robust data processing techniques are needed to provide accurate and precise measurements for complex samples and non-ideal conditions. Here we present an approach to address these challenges using a transform, called the exit wave power cepstrum (EWPC), inspired by cepstral analysis in audio signal processing. The EWPC transforms NBED patterns into real-space patterns with sharp peaks corresponding to inter-atomic spacings. We describe a simple analytical model for interpretation of these patterns that cleanly decouples lattice information from the intensity variations in NBED patterns caused by tilt and thickness. By tracking the inter-atomic spacing peaks in EWPC patterns, strain mapping is demonstrated for two practical applications: mapping of ferroelectric domains in epitaxially strained PbTiO3 films and mapping of strain profiles in arbitrarily oriented core-shell Pt-Co nanoparticle fuel-cell catalysts. The EWPC transform enables lattice structure measurement at sub-pm precision and sub-nm resolution that is robust to small sample mistilts and random orientations.

Scanning nano-beam electron diffraction (NBED), obtained from 4D-STEM datasets enabled by fast, high dynamic range, and low noise pixelated detectors[1], offers a quick, precise, and high-resolution technique for structural characterization. Typical maps can be recorded in about a minute with sufficient signal to reach sub-pm precision. For sufficiently thin samples, such as 2D materials, kinematic descriptions of the diffraction patterns are sufficient for the direct determination of the full 3D structure including strain and tilt [2]. However, the nonlinear nature of dynamic diffraction complicates the analysis of samples thicker than a few nanometers. The scanning speed and spatial resolution achievable in 4D-STEM makes it difficult to implement precession schemes to reduce dynamical contrast. Here we present cepstral analysis [3] as a method to decouple the underlying lattice structure from its dynamical envelope, providing a robust, quantitative technique for the crystallography of arbitrary samples.

In this work, we employ theoretical ab initio techniques to solve mysteries and gain new insights in Nb₃Sn SRF physics. We determine the temperature dependence of Nb₃Sn antisite defect formation energies, and discuss the implications of these results for defect segregation. We calculate the phonon spectral function for Nb₃Sn cells with different combinations of antisite defects and use these results to determine Tc as a function of stoichiometry. These results allow for the first-ever determination of Tc in the tin-rich regime, where experimental measurements are unavailable and which is critical to understanding the impact of tin-rich grain boundaries on superconducting cavity performance. Finally, we propose a theory for the growth mechanism of Nb₃Sn growth on a thick oxide, explaining the puzzling disappearing droplet behavior of Sn on Nb oxide and suggesting how in general an oxide layer reacts with Sn to produce a uniform Nb₃Sn layer.

In this work, we employ theoretical ab initio techniques to solve mysteries and gain new insights in Nb3Sn SRF physics. We determine the temperature dependence of Nb3Sn antisite defect formation energies, and discuss the implications of these results for defect segregation. We calculate the phonon spectral function for Nb3Sn cells with different combinations of antisite defects and use these results to determine Tc as a function of stoichiometry. These results allow for the firstever determination of Tc in the tin-rich regime, where experimental measurements are unavailable and which is critical to understanding the impact of tin-rich grain boundaries on superconducting cavity performance. Finally, we propose a theory for the growth mechanism of Nb3Sn growth on a thick oxide, explaining the puzzling disappearing droplet behavior of Sn on Nb oxide and suggesting how in general an oxide layer reacts with Sn to produce a uniform Nb3Sn layer.

Niobium-3 Tin (Nb3Sn) is a very promising alternative material for SRF accelerator cavities. The material can achieve higher quality factors, higher temperature operation and potentially higher accelerating gradients (~ 96 MV/m) compared to conventional niobium. This material is formed by vaporizing Sn in a high temperature vacuum furnace and letting the Sn absorb into a Nb substrate to form a 2-3 um Nb3Sn layer. Current Nb3Sn cavities produced at Cornell achieve Q ~ 10¹⁰ at 4.2 K and 17 MV/m. Here we present a summary of the current performance of Nb₃Sn cavities at Cornell and recent progress in improving the accelerating gradient.

Previous experimental studies on single-cell Nb3Sn cavities have shown that the cause of quench is isolated to a localised defect on the cavity surface. Here, cavity temperature mapping has been used to investigate cavity quench behaviour in an Nb3Sn cavity by measuring the temperature at the quench location as the RF field approaches the quench field. The heating profile observed at the quench location prior to quench appears to suggest quantised vortex entry at a defect. To investigate further, the quench region has been removed from the cavity and analysed using SEM methods. These results are compared to theoretical models describing two vortex entry defect candidates: regions of thin-layer tindepleted Nb3Sn on the cavity surface that lower the flux entry field, and grain boundaries acting as Josephson junctions with a lower critical current than the surrounding material. A theoretical model of layer growth developed using density functional theory is used to discuss alterations to the coating process that could mitigate the formation of such defects.

Niobium-3 Tin (Nb3Sn) is the most promising alternative material for SRF accelerator cavities. The material can achieve higher quality factors, higher temperature operation and potentially higher accelerating gradients compared to conventional niobium. Cornell University has a leading program to produce 2 3 micrometer thick coatings of Nb3Sn on Nb for SRF applications using vapor diffusion. This program has been the first to produce quality factors higher than achievable with conventional Nb at usable accelerating gradients. Here we present an update on progress at Cornell University, including studies of the formation of the Nb3Sn layer, density functional theory calculations of Nb3Sn growth, and designs for a sample host cavity for measuring the quench field of Nb3Sn.

Next-generation, atomically thin devices require in-plane, one-dimensional heterojunctions to electrically connect different two-dimensional (2D) materials. However, the lattice mismatch between most 2D materials leads to unavoidable strain, dislocations, or ripples, which can strongly affect their mechanical, optical, and electronic properties. We have developed an approach to map 2D heterojunction lattice and strain profiles with sub-picometer precision and to identify dislocations and out-of-plane ripples. We collected diffraction patterns from a focused electron beam for each real-space scan position with a high-speed, high dynamic range, momentum-resolved detector - the electron microscope pixel array detector (EMPAD). The resulting four-dimensional (4D) phase space datasets contain the full spatially resolved lattice information of the sample. By using this technique on tungsten disulfide (WS2) and tungsten diselenide (WSe2) lateral heterostructures, we have mapped lattice distortions with 0.3 pm precision across multi-micron fields of view and simultaneously observed the dislocations and ripples responsible for strain relaxation in 2D laterally-epitaxial structures.

An abstract is not available for this content so a preview has been provided. As you have access to this content, a full PDF is available via the 'Save PDF' action button.

An abstract is not available for this content so a preview has been provided. As you have access to this content, a full PDF is available via the ‘Save PDF’ action button.

An abstract is not available for this content so a preview has been provided. As you have access to this content, a full PDF is available via the ‘Save PDF’ action button.

The superconductor Nb3Sn is known to have a superheating field, Hsh, of approximately 400 mT. This critical field represents the ultimate achievable gradient in a superconducting cavity, and is equivalent to an accelerating gradient of 90 MV/m in an ILC single-cell cavity for this value of Hsh. However, the currently best performing Nb3Sn single-cell cavities remain limited to accelerating gradients of 17-18 MV/m, translating to a peak surface magnetic field of approx. 70 mT. In this paper, we consider theoretical models of candidate quench mechanisms, and compare them to experimental data from surface analysis and cavity tests.

Two-dimensional hexagonal boron nitride (h-BN) is a wide bandgap material which has promising mechanical and optical properties. Here we report the realization of an initial nucleation density of h-BN <1 per mm2 using low-pressure chemical vapor deposition (CVD) on polycrystalline copper. This enabled wafer-scale CVD growth of single-crystal monolayer h-BN with a lateral size up to ∼300 μm, bilayer h-BN with a lateral size up to ∼60 μm, and trilayer h-BN with a lateral size up to ∼35 μm. Based on the large single-crystal monolayer h-BN domain, the sizes of the as-grown bi- and trilayer h-BN grains are 2 orders of magnitude larger than typical h-BN multilayer domains. In addition, we achieved coalesced h-BN films with an average grain size ∼100 μm. Various flake morphologies and their interlayer stacking configurations of bi- and trilayer h-BN domains were studied. Raman signatures of mono- and multilayer h-BN were investigated side by side in the same film. It was found that the Raman peak intensity can be used as a marker for the number of layers.

Epitaxy is widely employed to create highly oriented crystalline films. A less appreciated, but nonetheless powerful means of creating such films is via topotactic transformation, in which a chemical reaction transforms a single crystal of one phase into a single crystal of a different phase, which inherits its orientation from the original crystal. Topotactic reactions may be applied to epitactic films to substitute, add or remove ions to yield epitactic films of different phases. Here we exploit a topotactic reduction reaction to provide a non-ultra-high vacuum (UHV) means of growing highly oriented single crystalline thin films of the easily over-oxidized half-metallic semiconductor europium monoxide (EuO) with a perfection rivalling that of the best films of the same material grown by molecular-beam epitaxy or UHV pulsed-laser deposition. As the technique only requires high-vacuum deposition equipment, it has the potential to drastically improve the accessibility of high-quality single crystalline films of EuO as well as other difficult-to-synthesize compounds.

Journal Article High Resolution Optical and Vibrational Spectroscopy with Low Loss EELS Get access Paul Cueva, Paul Cueva School of Applied and Engineering Physics, Cornell University, Ithaca, NY 14853 Search for other works by this author on: Oxford Academic Google Scholar David A Muller David A Muller School of Applied and Engineering Physics, Cornell University, Ithaca, NY 14853Kavli Institute at Cornell for Nanoscale Science, Ithaca, NY 14853 Search for other works by this author on: Oxford Academic Google Scholar Microscopy and Microanalysis, Volume 20, Issue S3, 1 August 2014, Pages 590–591, https://doi.org/10.1017/S143192761400467X Published: 27 August 2014

Extended abstract of a paper presented at Microscopy and Microanalysis 2013 in Indianapolis, Indiana, USA, August 4 – August 8, 2013.