Surface modification of mesostructured cellular foam to enhance hydrogen storage in binary THF/H clathrate hydrate.

This study introduces solid-state tuning of a mesostructured cellular foam (MCF) to enhance hydrogen (H) storage in clathrate hydrates. Grafting of promoter-like molecules (, tetrahydrofuran) at the internal surface of the MCF resulted in a substantial improvement in the kinetics of formation of binary H-THF clathrate hydrate. Identification of the confined hydrate as sII clathrate hydrate and enclathration of H in its small cages was performed using XRD and high-pressure H NMR spectroscopy respectively.

Solution-gel-based surface modification of LiNiMnO with amorphous Li-Ti-O coating.

LNMO (LiNiMnO) is a high-energy density positive electrode material for lithium ion batteries. Unfortunately, it suffers from capacity loss and impedance rise during cycling due to electrolyte oxidation and electrode/electrolyte interface instabilities at high operating voltages. Here, a solution-gel synthesis route was used to coat 0.

Tidying up the conformational ensemble of a disordered peptide by computational prediction of spectroscopic fingerprints.

The most advanced structure prediction methods are powerless in exploring the conformational ensemble of disordered peptides and proteins and for this reason the "protein folding problem" remains unsolved. We present a novel methodology that enables the accurate prediction of spectroscopic fingerprints (circular dichroism, infrared, Raman, and Raman optical activity), and by this allows for "tidying up" the conformational ensembles of disordered peptides and disordered regions in proteins. This concept is elaborated for and applied to a dodecapeptide, whose spectroscopic fingerprint is measured and theoretically predicted by means of enhanced-sampling molecular dynamics coupled with quantum mechanical calculations.

Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder.

density functional theory (DFT) and DFT plus coherent potential approximation (DFT + CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron arsenide (BAs). It is demonstrated that tensile strain and static diagonal disorder both reduce the semiconducting one-particle band gap of BAs, and a V-shaped p-band electronic state emerges - enabling advanced valleytronics based on strained and disordered semiconducting bulk crystals. At biaxial tensile strains close to 15% the valence band lineshape relevant for optoelectronics is shown to coincide with one reported for GaAs at low energies.

Selective Pd recovery from acidic leachates by 3-mercaptopropylphosphonic acid grafted TiO: does surface coverage correlate to performance?

Modification of metal oxides with organophosphonic acids (PAs) provides the ability to control and tailor the surface properties. The metal oxide phosphonic acid bond (M-O-P) is known to be stable under harsh conditions, making PAs a promising candidate for the recovery of metals from complex acidic leachates. The thiol functional group is an excellent regenerable scavenging group for these applications.

Paving the way to conformationally unravel complex glycopeptide antibiotics by means of Raman optical activity.

It is crucial for fundamental physical chemistry techniques to find their application in tackling real-world challenges. Hitherto, Raman optical activity (ROA) spectroscopy is one of the examples where a promising future within the pharmaceutical sector is foreseen, but has not yet been established. Namely, the technique is believed to be able to contribute in investigating the conformational behaviour of drug candidates.

Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties.

Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure. molecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.

Correction: The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations.

[This corrects the article DOI: 10.1039/D0RA05587E.].

Simultaneous heteroepitaxial growth of SrO (001) and SrO (111) during strontium-assisted deoxidation of the Si (001) surface.

Epitaxial integration of transition-metal oxides with silicon brings a variety of functional properties to the well-established platform of electronic components. In this process, deoxidation and passivation of the silicon surface are one of the most important steps, which in our study were controlled by an ultra-thin layer of SrO and monitored by using transmission electron microscopy (TEM), electron energy-loss spectroscopy (EELS), synchrotron X-ray diffraction (XRD) and reflection high energy electron diffraction (RHEED) methods. Results revealed that an insufficient amount of SrO leads to uneven deoxidation of the silicon surface formation of pits and islands, whereas the composition of the as-formed heterostructure gradually changes from strontium silicide at the interface with silicon, to strontium silicate and SrO in the topmost layer.

The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations.

Herein, by using first-principles calculations, we demonstrate a two-dimensional (2D) of XSb (X = Si, Ge, and Sn) monolayers that have a honey-like crystal structure. The structural, mechanical, electronic, thermoelectric efficiency, and optical properties of XSb monolayers are studied. molecular dynamic simulations and phonon dispersion calculations suggests their good thermal and dynamical stabilities.

Investigation of strain and doping on the electronic properties of single layers of CN and CN: a first principles study.

In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of CN and CN. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of CN monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect.

Self-assembly of Janus Au:FeO branched nanoparticles. From organized clusters to stimuli-responsive nanogel suprastructures.

Janus nanoparticles offer enormous possibilities through a binary selective functionalization and dual properties. Their self-assembly has attracted strong interest due to their potential as building blocks to obtain molecular colloids, supracrystals and well-organized nanostructures that can lead to new functionalities. However, this self-assembly has been focused on relatively simple symmetrical morphologies, while for complex nanostructures this process has been unexplored.

Lewis acidic FeCl promoted 2-aza-Cope rearrangement to afford α-substituted homoallylamines in dimethyl carbonate.

The iron(iii)-catalyzed efficient strategy for the synthesis of α-substituted homoallylamines was accomplished a cationic 2-aza-Cope rearrangement of aldimines, generated by condensation of commercially available aldehydes and easily synthesizable 1,1-diphenylhomoallylamines. This reaction features a broad substrate scope with high yields and is conducted in an eco-friendly solvent, dimethyl carbonate.

Non-Thermal Plasma as a Unique Delivery System of Short-Lived Reactive Oxygen and Nitrogen Species for Immunogenic Cell Death in Melanoma Cells.

Breakthroughs in cancer immunotherapies have demonstrated considerable success, though not without limitations. Non-thermal plasma (NTP) for cancer therapy has been emerging as a potential adjuvant treatment via induction of immunogenic cell death (ICD). Cancer cells undergoing ICD stimulate a patient's immune system to mount an anticancer response.

Solution Structure of Mannobioses Unravelled by Means of Raman Optical Activity.

Structural analysis of carbohydrates is a complicated endeavour, due to the complexity and diversity of the samples at hand. Herein, we apply a combined computational and experimental approach, employing molecular dynamics (MD) and density functional theory (DFT) calculations together with NMR and Raman optical activity (ROA) measurements, in the structural study of three mannobiose disaccharides, consisting of two mannoses with varying glycosidic linkages. The disaccharide structures make up the scaffold of high mannose glycans and are therefore important targets for structural analysis.

The Influence of the Amino Acid Side Chains on the Raman Optical Activity Spectra of Proteins.

The Raman optical activity (ROA) spectra of proteins show distinct patterns arising from the secondary structure. It is generally believed that the spectral contributions of the side-chains largely cancel out because of their flexibility and the occurrence of many side-chains with different conformations. Yet, the influence of the side-chains on the ROA patterns assigned to different secondary structures is unknown.

Ti surface doping of LiNiMnO positive electrodes for lithium ion batteries.

The particle surface of LiNiMnO (LNMO), a Li-ion battery cathode material, has been modified by Ti cation doping through a hydrolysis-condensation reaction followed by annealing in oxygen. The effect of different annealing temperatures (500-850 °C) on the Ti distribution and electrochemical performance of the surface modified LNMO was investigated. Ti cations diffuse from the preformed amorphous 'TiO ' layer into the LNMO surface during annealing at 500 °C.

Stereoselective Synthesis of Functionalized Bicyclic Scaffolds by Passerini 3-Center-2-Component Reactions of Cyclic Ketoacids.

We report the use of bifunctional starting materials (ketoacids) in a diastereoselective Passerini three-center-two-component reaction. Study of the reaction scope revealed the required structural features for stereoselectivity in the isocyanide addition. In this system, an interesting isomerization of the primary Passerini product - the α-carboxamido lactone - into an atypical product, an α-hydroxy imide, was found to occur under acidic conditions.

Intraoperative assessment of ossicular fixation.

Determining the degree of ossicular fixation is a difficult task, with the final assessment often being made with manual palpation during exploratory tympanotomy. A more objective method to evaluate ossicular fixation would be valuable. In this paper we describe a new method which makes use of a magnet and coil to measure ossicular motion through the ear canal with an elevated tympanic membrane.

Comparison of dwarf bamboos (Indocalamus sp.) leaf parameters to determine relationship between spatial density of plants and total leaf area per plant.

The relationship between spatial density and size of plants is an important topic in plant ecology. The self-thinning rule suggests a -3/2 power between average biomass and density or a -1/2 power between stand yield and density. However, the self-thinning rule based on total leaf area per plant and density of plants has been neglected presumably because of the lack of a method that can accurately estimate the total leaf area per plant.

Chiroptical studies on brevianamide B: vibrational and electronic circular dichroism confronted.

Chiroptical spectroscopies, such as electronic circular dichroism (ECD) and vibrational circular dichroism (VCD), are highly sensitive techniques to probe molecular conformation, configuration, solvation, and aggregation. Here we report the application of these techniques to study the fungal metabolite brevianamide B. Comparison of the experimental ECD and VCD spectra with the density functional theory simulated counterparts establishes that VCD is the more reliable technique to assign absolute configuration due to the larger functional and dispersion dependence of computed ECD spectra.

Magnetically driven middle ear ossicles for optical measurement of vibrations in an ear with opened tympanic membrane.

Vibrations of the middle ear ossicles are easily measured by means of laser vibrometry. However, laser vibrometry requires free visual access to the object under investigation, and acquiring free visual access to the ossicles through the ear canal requires the removal of the tympanic membrane (TM), with the result that the ossicles can no longer be stimulated acoustically. To overcome this, we devised a new setup in which the ossicles can be driven magnetically.