TEMPus VoLA: The timed Epstein multi-pressure vessel at low accelerations.

The field of planetary system formation relies extensively on our understanding of the aerodynamic interaction between gas and dust in protoplanetary disks. Of particular importance are the mechanisms triggering fluid instabilities and clumping of dust particles into aggregates, and their subsequent inclusion into planetesimals. We introduce the timed Epstein multi-pressure vessel at low accelerations, which is an experimental apparatus for the study of particle dynamics and rarefied gas under micro-gravity conditions.

A new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification.

Exploring Heusler based materials for different practical applications has drawn more and more attention. In this work, the structural, electronic, magnetic, and mechanical properties of NaTMGe (TM = all 3d transition metals) half-Heusler compounds have been systematically investigated using first-principles calculations. The TM modification plays a determinant role in the fundamental properties.

Improving molecular property prediction through a task similarity enhanced transfer learning strategy.

Deeply understanding the properties (e.g., chemical or biological characteristics) of small molecules plays an essential role in drug development.

Hydrological impacts of future climate and land use/cover changes in the Lower Mekong Basin: a case study of the Srepok River Basin, Vietnam.

This study presents hydrological impacts of future climate change (CC) and land use/cover change (LUCC) for the Srepok River Basin (SRB) in the Vietnam's Central Highlands. The hydrology cycle of this basin was reproduced using Soil and Water Assessment Tool (SWAT) allowing an evaluation of hydrological responses to CC and LUCC. Future climate scenarios of the 2015-2100 period under Representative Concentration Pathways (RCP) 4.

Zoning the suitability of the western Mekong Delta for paddy rice cultivation and aquaculture under current and future environmental conditions.

Ca Mau and Kien Giang, the two provinces of the Mekong Delta bordering the Gulf of Thailand, are facing major environmental challenges affecting the agriculture and aquaculture sectors upon which many livelihoods in this region depend on. This study maps the suitability of these two provinces for paddy rice cultivation and shrimp farming according to soil characteristics and current and future environmental conditions for variables found to significantly influence the yield of those two sectors, i.e.

Profitability of Ichimoku-Based Trading Rule in Vietnam Stock Market in the Context of the COVID-19 Outbreak.

Ichimoku Kinkohyo or Ichimoku Cloud Chart is one of the most popular technical indicators used by traders all over the world. However, its profitability is heavily influenced by the market environment, to which it is applied. Furthermore, the COVID-19 outbreak may have an impact on the market environment as well as the performance of all technical indicators.

Modeling and Optimization for a New Compliant 2-dof Stage for Locating Biomaterial Samples by an Efficient Approach of a Kinetostatic Analysis-Based Method and Neural Network Algorithm.

The nanoindentation technique is employed to characterize the behaviors of biomaterials. Nevertheless, there is a lack of development of a miniaturized precise positioner for in situ nanoindentation. Besides, modeling behaviors of the positioner are restricted due to its complex kinematic characteristics.

Metal complexes of benzimidazole-derived as potential anti-cancer agents: synthesis, characterization, combined experimental and computational studies.

In this study, a series of 14 Cu (II), Zn (II), Ni (II) and Ag (I) complexes containing bis-benzimidazole derivatives were successfully designed and synthesized from 2-(1-benzimidazole-2-yl)-phenol derivatives and corresponding metal salt solutions. The compound structures were identified by FT-IR, H-NMR, powder X-ray diffraction and ESI-MS analyses, and the presence of the metal in the complexes was confirmed by ultraviolet-visible spectroscopy and ICP optical emission spectrometry. Electronic structure calculations were also carried out to describe the detailed structures in addition to the electronic absorption spectra of the ligands.

Metallic Aluminum Suboxides with Ultrahigh Electrical Conductivity at High Pressure.

Aluminum, as the most abundant metallic elemental content in the Earth's crust, usually exists in the form of alumina (AlO). However, the oxidation state of aluminum and the crystal structures of aluminum oxides in the pressure range of planetary interiors are not well established. Here, we predicted two aluminum suboxides (AlO, AlO) and two superoxides (AlO, AlO) with uncommon stoichiometries at high pressures using first-principle calculations and crystal structure prediction methods.

Numerical investigation of effects of tongue articulation and velopharyngeal closure on the production of sibilant [s].

A numerical simulation of sibilant /s/ production with the realistically moving vocal tract was conducted to investigate the flow and acoustic characteristics during the articulation process of velopharyngeal closure and tongue movement. The articulation process was simulated from the end of /u/ to the middle of /s/ in the Japanese word /usui/, including the tongue elevation and the velopharyngeal valve closure. The time-dependent vocal tract geometry was reconstructed from the computed tomography scan.

An N-capping asparagine-lysine-proline (NKP) motif contributes to a hybrid flexible/stable multifunctional peptide scaffold.

Structural diversity drives multiple biological activities and mechanisms of action in linear peptides. Here we describe an unusual N-capping asparagine-lysine-proline (NKP) motif that confers a hybrid multifunctional scaffold to a computationally designed peptide (PaDBS1R7). PaDBS1R7 has a shorter α-helix segment than other computationally designed peptides of similar sequence but with key residue substitutions.

Formation of the quasi-planar B boron cluster: topological path from B and disk aromaticity.

Formation and stability of the B boron cluster were investigated using a topological approach and the disk aromaticity model. An extensive global energy minimum search for the B system which was carried out by means of the Mexican Enhanced Genetic Algorithm (MEGA) in conjunction with density functional theory computations, confirms a quasi-planar structure as its energetically most stable isomer. Such a structural motif is derived by applying a topological leapfrog operation to a B form.

Identifying inhibitors of NSP16-NSP10 of SARS-CoV-2 from large databases.

The COVID-19 pandemic, which has already claimed millions of lives, continues to pose a serious threat to human health, requiring the development of new effective drugs. Non-structural proteins of SARS-CoV-2 play an important role in viral replication and infection. Among them, NSP16 (non-structured protein 16) and its cofactor NSP10 (non-structured protein 10) perform C2'-O methylation at the 5' end of the viral RNA, which promotes efficient virus replication.

The responses of river discharge and sediment load to historical land-use/land-cover change in the Mekong River Basin.

The large river basins throughout the world have undergone land-use/land-cover (LULC)-induced changes in river discharge and sediment load. Evaluating these changes is consequently important for efficient management of soil and water resources. In addition, these changes in the transboundary Mekong River Basin (Mekong RB) are not well-known.

Molecular tools for probing the microbiome.

The microbiome plays essential roles in health and disease. Our understanding of the imbalances that can arise in the microbiome and their consequences is held back by a lack of technologies that selectively knock out members of these microbial communities. Antibiotics and fecal transplants, the existing methods for manipulating the microbiota of the gastrointestinal tract, are not sufficiently pinpointed to reveal how particular microbial genes, strains, or species affect human health.

Novel hypoxia features with appealing implications in discriminating the prognosis, immune escape and drug responses of 947 hepatocellular carcinoma patients.

Background: Hypoxia has a profound impact on the development and progression of hepatocellular carcinoma (HCC). This study aimed to explore and elucidate how hypoxia affect prognosis, immune escape and drug responses in HCC.

Methods: HCC-specific hypoxia signatures were identified based on the intersect of differentially expressed genes (DEGs) of GSE41666 and GSE15366.

Identification of the first COVID-19 infections in the US using a retrospective analysis (REMEDID).

Accurate detection of early COVID-19 cases is crucial to reduce infections and deaths, however, it remains a challenge. Here, we used the results from a seroprevalence study in 50 US states to apply our Retrospective Methodology to Estimate Daily Infections from Deaths (REMEDID) with the aim of analyzing the initial spread of SARS-CoV-2 infections across the US. Our analysis revealed that the virus likely entered the country through California on December 28, 2019, which corresponds to 16 days prior to the officially recognized entry date established by the Centers of Disease Control and Prevention.

Protein aggregation rate depends on mechanical stability of fibrillar structure.

The formation of the fibrillar structure of amyloid proteins/peptides is believed to be associated with neurodegenerative diseases, such as Alzheimer's disease, Parkinson's disease, and amyotrophic lateral sclerosis. Since the rate of aggregation can influence neurotoxicity, finding the key factors that control this rate is of paramount importance. It was recently found that the rate of protein aggregation is related to the mechanical stability of the fibrillar structure such that the higher the mechanical stability, the faster the fibril is formed.

Unravelling the alkali transport properties in nanocrystalline AOX (A = Li, Na, X = Cl, Br) solid state electrolytes. A theoretical prediction.

Transport properties of the halogeno-alkali oxides AOX (A = Li, Na, X = Cl, Br) nanocrystalline samples with the presence of ∑3(111) grain boundaries were computed using large-scale molecular dynamic simulations. Results on the diffusion/conduction process show that these nanocrystalline samples are characterized with higher activation energies as compared to previous theoretical studies, but closer to experiment. Such a performance can be attributed to the larger atomic density at the ∑3(111) grain boundary regions within the nanocrystals.

Electronic structure and interface contact of two-dimensional van der Waals boron phosphide/GaSSe heterostructures.

In this work, we systematically examine the electronic features and contact types of van der Waals heterostructures (vdWHs) combining single-layer boron phosphide (BP) and Janus GaSSe using first-principles calculations. Owing to the out-of-plane symmetry being broken, the BP/GaSSe vdWHs are divided into two different stacking patterns, which are BP/SGaSe and BP/SeGaS. Our results demonstrate that these stacking patterns are structurally and mechanically stable.

Application of Machine Learning in Developing Quantitative Structure-Property Relationship for Electronic Properties of Polyaromatic Compounds.

The degree of π orbital overlap (DPO) model has been demonstrated to be an excellent quantitative structure-property relationship (QSPR) that can map two-dimensional structural information of polycyclic aromatic hydrocarbons (PAHs) and thienoacenes to their electronic properties, namely, band gaps, electron affinities, and ionization potentials. However, the model suffers from significant limitations that narrow its applications due to inefficient manual procedures in parameter optimization and descriptor formulation. In this work, we developed a machine learning (ML)-based method for efficiently optimizing DPO parameters and proposed a truncated DPO descriptor, which is simple enough that can be automatically extracted from simplified molecular-input line-entry system strings of PAHs and thienoacenes.

Rashba-type spin splitting and transport properties of novel Janus XWGeN (X = O, S, Se, Te) monolayers.

We discuss and examine the stability, electronic properties, and transport characteristics of asymmetric monolayers XWGeN (X = O, S, Se, Te) using density functional theory. All four monolayers of quintuple-layer atomic Janus XWGeN are predicted to be stable and they are all indirect semiconductors in the ground state. When the spin-orbit coupling (SOC) is included, a large spin splitting at the point is found in XWGeN monolayers, particularly, a giant Rashba-type spin splitting is observed around the point in three structures SWGeN, SeWGeN, and TeWGeN.

Deep generative models for peptide design.

Computers can already be programmed for superhuman pattern recognition of images and text. For machines to discover novel molecules, they must first be trained to sort through the many characteristics of molecules and determine which properties should be retained, suppressed, or enhanced to optimize functions of interest. Machines need to be able to understand, read, write, and eventually create new molecules.

Efficient electron extraction by CoSloaded onto anatase TiOfor improved photocatalytic hydrogen evolution.

Titanium dioxide (TiO) as a benchmark photocatalyst has been attracting attention due to its photocatalytic activity combined with photochemical stability. In particular, TiOwith anatase polymorph holds promise for driving reduction reactions, such as proton reduction to evolve Hvia photocatalysis. In this study, anatase TiOis loaded with CoSthrough the hydrothermal route to form a CoS@TiOphotocatalyst system.

Antiferromagnetic ordering in the TM-adsorbed AlN monolayer (TM = V and Cr).

In this work, the effects of transition metal (TM = V and Cr) adsorption on AlN monolayer electronic and magnetic properties are investigated using first-principles density functional theory (DFT) calculations. TMs prefer to be adsorbed on-top of a bridge position as indicated by the calculated adsorption energy. V adatoms induce half-metallicity, while Cr adatoms metallize the monolayer.