bluuebunny/crossref_metadata_2025 huggingface dataset:
Molecular interactions and functionalities of an organic additive in a perovskite semiconducting device: a case study towards high performance solar cells
Authors: Gong Hongkang , Song Qi , Ji Chao , Zhang Huimin , Liang Chunjun , Sun Fulin , Zhang Chenhui , Yang Anqi , Li Dan , Jing Xiping , You Fangtian , He Zhiqun
Published: December 2021

A high-performance and stable perovskite solar cell was fabricated having an amino acid additive. Its multifunctional groups can co-passivate various defects and improve crystalline order, which reduced non-radiative recombination and ion migration.
Revealing the activity of Co3Mo3N and Co3Mo3N0.5 as electrocatalysts for the hydrogen evolution reaction
Authors: Sun Youyi , Wang Lewen , Guselnikova Olga , Semyonov Oleg , Fraser James , Zhou Yecheng , López Núria , Ganin Alexey Y.
Published: December 2021

The ability of Co3Mo3N to act as catalyst for the hydrogen evolution reaction at low overpotential is demonstrated. The identity of catalytic sites is established using DFT simulations.
A robust redox-active hydrogen-bonded organic framework for rechargeable batteries
Authors: Liu Xiaolin , Yang Xiya , Wang Hailong , Hisaki Ichiro , Wang Kang , Jiang Jianzhuang
Published: December 2021

A robust HOF has been employed as cathode for LIBs. The decoration of rich redox-active moieties in HOFs introduces the surface-controlled capacitive mechanism in LIBs, accessing a high capacity, high rate capability and excellent cycling stability.
A bioinspired 3D solar evaporator with balanced water supply and evaporation for highly efficient photothermal steam generation
Authors: Bu Yiming , Zhou Yongheng , Lei Weiwei , Ren Lipei , Xiao Jinfeng , Yang Hongjun , Xu Weilin , Li Jingliang
Published: December 2021

Inspired by a lotus leaf, a 3D carbon fibre-cotton-based conical water evaporator with tuneable water supply is designed. By changing the number of branch water paths, a balance between the water supply flux and evaporation rate is achieved.
Efficient, thermally stable poly(3-hexylthiophene)-based organic solar cells achieved by non-covalently fused-ring small molecule acceptors
Authors: Han Daehee , Han Yunghee , Kim Youngkwon , Lee Jin-Woo , Jeong Dahyun , Park Hyeonjung , Kim Geon-U , Kim Felix Sunjoo , Kim Bumjoon J.
Published: December 2021

We develop a non-covalently fused ring acceptor, CPDT–ICMe, to achieve P3HT-based organic solar cells with high-performance (8.17%) and excellent thermal stability.
Boosting reaction kinetics and improving long cycle life in lamellar VS2/MoS2 heterojunctions for superior sodium storage performance
Authors: Fan Runze , Zhao Chenyu , Ma Jiahui , Lei Shulai , Liang Guijie , He Tao , Zhu Guocheng , Cai Yurong
Published: December 2021

Unique 2D lamellar VS2/MoS2 heterojunctions boost reaction kinetics of Na+ and improve long cycle life for sodium storage.
Dramatic impact of the TiO2 polymorph on the electrical properties of ‘stoichiometric’ Na0.5Bi0.5TiO3 ceramics prepared by solid-state reaction
Authors: Yang Fan , Hu Yidong , Hu Qiaodan , Steiner Sebastian , Frömling Till , Li Linhao , Wu Patrick , Pradal-Velázquez Emilio , Sinclair Derek C.
Published: December 2021

The TiO2 polymorph has a dramatic impact on the electrical conductivity and conduction mechanisms of nominally stoichiometric NBT ceramics prepared by solid-state reaction.
Δ-Machine learning-driven discovery of double hybrid organic–inorganic perovskites
Authors: Chen Jialu , Xu Wenjun , Zhang Ruiqin
Published: December 2021

The anisotropy of organic cations and Δ-machine learning were considered in predicting bandgaps of double hybrid organic–inorganic perovskites (DHOIPs). 19 promising DHOIPs with appropriate bandgaps for solar cells were screened out from 78 400 DHOIP.
Photocontrolled chondrogenic differentiation and long-term tracking of mesenchymal stem cells in vivo by upconversion nanoparticles
Authors: Yang Zihan , Wang Xichao , Liang Guohai , Yang Anli , Li Jinming
Published: December 2021

The synthesis of a multifunctional UCNP nanoplatform and the photocontrolled chondrogenic differentiation and long-term tracking of MSCs in vitro and in vivo by UCNP nanoplatforms through NIR light.
A novel TMTP1-modified theranostic nanoplatform for targeted in vivo NIR-II fluorescence imaging-guided chemotherapy for cervical cancer
Authors: Alifu Nuernisha , Ma Rong , Zhu Lijun , Du Zhong , Chen Shuang , Yan Ting , Alimu Gulinigaer , Zhang Linxue , Zhang Xueliang
Published: December 2021

A novel IR-783-DOX-TMTP1 theranostic nanoplatform with strong targeting ability was prepared and used for in vivo NIR-II fluorescence imaging of intratumoral vessels and chemotherapy of cervical tumor-bearing mice.
Revealing the microstructure-related light-induced degradation for all-polymer solar cells based on regioisomerized end-capping group acceptors
Authors: Guo Jing , Wang Tao , Wu Yao , Sun Rui , Wu Qiang , Wang Wei , Wang Hui , Xia Xinxin , Lu Xinhui , Wang Tao , Min Jie
Published: December 2021

This work not only provides a comprehensive insight into the attenuation mechanisms, but also suggests guidelines for rational material design for better efficient and stable OSCs.
The benefits of an open-science approach in student research projects
Authors: MacKenzie Emma , Winterbourne Sophie , Anderson Felicity , Wallace Edward
Published: December 2021

Open science is a movement to allow scientific information, data and outputs to be more widely accessible and reusable, with the active engagement of all the stakeholders. Open science can also describe openness within a research group where all participants share their data, analysis code, ideas and feedback. These ideas can be applied to all aspects of science, from large research consortia to student projects. With great accessibility comes greater reproducibility, leading to better code quality and better research. Here we describe what we have learned and gained from taking an open-science approach in undergraduate and masters student research projects, from the perspective of the student, the day-to-day supervisor, and the principal investigator (PI) or research group leader. We argue for the importance of clear expectations, communication, documentation, and of modelling collaborative behaviour. To design a good student project, we recommend planning the project outcomes so that everybody wins, and planning a pathway from novice to expert within the project.
Will coral reefs survive by adaptive bleaching?
Authors: Cunning Ross
Published: December 2021

Some reef-building corals form symbioses with multiple algal partners that differ in ecologically important traits like heat tolerance. Coral bleaching and recovery can drive symbiont community turnover toward more heat-tolerant partners, and this ‘adaptive bleaching’ response can increase future bleaching thresholds by 1–2°C, aiding survival in warming oceans. However, this mechanism of rapid acclimatization only occurs in corals that are compatible with multiple symbionts, and only when the disturbance regime and competitive dynamics among symbionts are sufficient to bring about community turnover. The full scope of coral taxa and ecological scenarios in which symbiont shuffling occurs remains poorly understood, though its prevalence is likely to increase as warming oceans boost the competitive advantage of heat-tolerant symbionts, increase the frequency of bleaching events, and strengthen metacommunity feedbacks. Still, the constraints, limitations, and potential tradeoffs of symbiont shuffling suggest it will not save coral reef ecosystems; however, it may significantly improve the survival trajectories of some, or perhaps many, coral species. Interventions to manipulate coral symbionts and symbiont communities may expand the scope of their adaptive potential, which may boost coral survival until climate change is addressed.
TeleCPT: Delivery of a Better Conversations Approach to Communication Partner Training During a Global Pandemic and Beyond
Authors: Beeke Suzanne , Volkmer Anna , Farrington-Douglas Claire
Published: December 2021

Purpose:

This case report provides an overview of telehealth delivery of our Better Conversations approach to communication partner training (CPT) for people with primary progressive aphasia (PPA) and their communication partner (CP). The purpose is to advance the knowledge of speech and language therapists/pathologists (SLTs) on this type of CPT and empower them to deliver teleCPT as part of their clinical practice.

Method:

We provide a case report describing therapy delivery, outcomes, and self-reflections from our clinical practice, which represents a collaboration between a UK National Health Service CPT clinic and the Better Conversations Research Lab at University College London, UK. A man with PPA and his CP (a dyad) video-recorded everyday conversations at home using a video conferencing platform. These formed the basis of an evaluation of conversation barriers and facilitators, which led to four weekly 1-hr therapy sessions covering the mechanics of conversation, identification of barriers and facilitators, goal setting, and practice of positive conversation strategies.

Results:

Dyad self-rating of goal attainment revealed that three of four conversation strategies were achieved much more than expected, a positive outcome given the progressive nature of F.F.'s condition. SLT access to the dyad at home via teleCPT facilitated the carryover of strategies from the session to everyday conversations in the home environment. TeleCPT was acceptable to this couple during a global pandemic, with benefits including no travel, ease of therapy scheduling around the CP's work and family commitments, and access to a specialist CPT clinic outside their geographical area.

Conclusions:

TeleCPT is feasible and acceptable to clients, improving access to therapy in a way that should not just be the preserve of service delivery during a global pandemic. SLTs can enable clients and their families to have better conversations despite communication difficulties by offering teleCPT. We have shared practical suggestions for delivering teleCPT.
Natural disasters and COVID-19: health worker preparedness and response
Authors: Wahyuni Dewi , Syamsunasir  , Subiyanto Adi , Nurur Rachmatika Anissa , Winugroho Tri
Published: December 2021

The purpose of this study was to determine the preparedness of health workers individually and in the workplace to deal with natural disasters during COVID-19. Data collection was carried out by distributing online questionnaires through social media with a total number of respondents, namely 68 health workers. The research questionnaire was adapted from the COVID-19 Preparedness Checklist for Rural Primary Health Care and Community Settings. During the COVID-19 pandemic, health workers' personal readiness to deal with natural disasters is still lacking. Primary health care and hospitals do not yet have adequate health facilities to deal with COVID-19, and in the case of a natural disaster, the situation will worsen.
The analysis of problems, causes, and efforts to resolve problems in the service of covid-19 patients at the army hospital in Padang City
Authors: Astiena Adila Kasni , Reza Mohamad , Susanty Fitri Sari , Jonsriwanto
Published: December 2021

During the adaptation period to new habits, every hospital needs to make some changes to prevent the transmission of covid infections in the hospitals. The Ministry of Health has issued a technical guide that should be a guide for every hospital. The Army Hospital in Padang City has a different communication flow and chain of command from hospitals owned by health institutions. This study aims to analyze efforts to optimize services for COVID-19 patients during the adaptation period for new habits. The research design is qualitative. The study was conducted in October-December 2020. The unit of analysis is an emergency department for the Covid and non-covid services. Data were collected by interview, observation, and document review. The results showed that emergency room services were not following the technical guidelines for hospital services during the adaptation period for new habits. Some of the causes are seen in terms of input, ie. personnel, room and equipment, funding, and patient behavior as well as from the screening process. Steps that can be taken to optimize services are to create a service flow, install zone barriers, move screening rooms and improve patient education and carry out periodic monitoring and evaluation.
Comparison of air pollutant standard index before and during the COVID-19 pandemic in DKI Jakarta
Authors: Hartono Dedy , Maarif Syamsul , Ayu Puspitosari Deffi , Saikanti Ponangsera Iko , Fitriyanti Jihan
Published: December 2021

Clean air is a basic thing that is needed by living things. This makes clean air is very important for the continuity of life. Therefore, an air pollution standard index is needed to determine air quality based on the concentration of gas contained in it. As the State Capital which is the center of the economy, DKI Jakarta Province has an important air quality issue that needs to be controlled regularly. This research is a qualitative descriptive study of secondary data on the air pollutant standard index to compare the gas concentration parameters in the air before and during the COVID19 pandemic. The results of the analysis show that during the COVID-19 pandemic there was an increase in the “good and moderate” category days and a decrease in the “unhealthy and very unhealthy” category days compared to before the COVID-19 pandemic.
Juridical review of disaster management policy in ASEAN and the correlation with the domestic management system of disaster in Indonesia
Authors: Delfiyanti  , Magdariza
Published: December 2021

Southeast Asia was in a natural disaster thus the management was supposed to be a priority to the existing states in this territory. It is the most vulnerable to disaster in the world. By then, the member states of ASEAN agree to issue the regulation for disaster management, ASEAN Agreement on Disaster Management and Emergency Response (AADMER) that in forwarding established ASEAN Coordinating Centre for Humanitarian Assistance on Disaster Management (AHA Centre). It is facilitating cooperation and coordination for disaster management in the ASEAN territory. The organization was established in Indonesia as a member state with potential disaster. To reinforce the regulation and disaster management system, the government issues Act No.24 of 2007 on disaster management as the base and manual. The policy refers to the activities implemented immediately for an accident in control arising worst impact, involving rescue and evacuation of the victim, properties, compliance of demand, shelter, refugees handling, and facilities-infrastructure restoration. Moreover, the Act regulating disaster mitigation-based layout system set in an attempt to improve safety and living comfort.
Metal cracks detection based on circular patch microstrip antenna
Authors: Andre Hanalde , Albert Muhammad Riski , Dinatam Uyung Gatot S.
Published: December 2021

Cracks in metal can be produced by many factors, such as external loads, physical processes, and chemical processes, such as alkali and corrosion. Structure health monitoring (SHM) is very important in maintaining the reliability of a building. Considering that the ultimate goal of a building health monitoring system is to provide sensory information that can facilitate decision making regarding the feasibility of components. Microstrip antennas have been shown to be able to detect cracking in metals according to their characteristics. In this paper will discuss the capability of a microstrip antenna with a circular patch having dual frequency operation to detect crack in metal.
Model system dynamics potential impact of disasters due to the re-period of the October 25th, 2010 earthquake in the Mentawai Islands
Authors: Aprilyanto  , Ketut Kerta Widana I Dewa , Subiyanto Ady , Surya Islami Hafizh
Published: December 2021

Geographically, the Mentawai Islands Regency has a territorial boundary with the sea. The north side is the Siberut Strait, the south side is bordered by the Indian Ocean, the east side is bordered by the Mentawai Strait, and the west side is bordered by the Indian Ocean. The Mentawai Islands Regency area has a high level of seismicity which makes it prone to earthquakes and tsunamis because it has an earthquake return period. Population and economic growth in the Mentawai Islands Regency continue to increase, resulting in a higher level of threat due to earthquakes and tsunamis to people and buildings. By using earthquake return period modeling based on secondary data and population and building growth modeling using system dynamics, Pentahelix can implement disaster risk mitigation in the Mentawai Islands Regency to reduce the risk of casualties and material losses. Based on the prediction that the Mentawai earthquake return period on October 25, 2010, will occur for 24 years to 57 years or around 2034 to 2067, and the results of system dynamics modeling with Powersim Studio 10 software, the number of vulnerable people affected is 24,764 people up to 42,944 people and potential losses. housing sector between 144.73 billion to 250.98 billion.
Monitoring and analysis of seismic data during the 2018 sunda strait tsunami
Authors: Kurniawan Wahyu , Daryono  , Kerta IDK , Pranata Bayu , Winugroho Tri
Published: December 2021

The tsunami of Sunda Strait occurred on December 22, 2018, at 21:03 West Indonesia Time (zone). An eruption of Mount Anak Krakatau caused an eruption that triggered a landslide on the slopes of Mount Anak Krakatau covering an area of 64 hectares that hit the coastal area of western Banten and southern Lampung and resulted in 437 deaths, 14.059 people were injured, and 33.721 people were displaced. Before the tsunami, signal transmissions (gaps) at the Lava seismograph station installed on the body of Mount Anak Krakatau experienced broken so that Mount Anak Krakatau Observation Post could not record volcanic earthquake signals since December 22, 2018, at 21.03 West Indonesia Time (zone). Given these facts, proper monitoring and analysis were required to monitor and analyze the source of ground vibrations originating from the eruption of Mount Anak Krakatau. Therefore, this study aims to confirm the eruptive activity of Mount Anak Krakatau based on seismic monitoring and analysis sourced from the BMKG's seismic sensor network. The method the author uses is by monitoring the seismic signal recorded by the seismometer and analyzing the seismic signal using the Seiscomp3 software. By the results of monitoring and analysis of seismic data, it was found that the location of the center of the ground shaking was on Mount Anak Krakatau with a magnitude of 3.4, and a depth of 1 km. To anticipate similar tsunami events in the future, it is very necessary to have a tsunami early warning system originating from volcanic activity and volcanic body avalanches.
Comparing the evacuation speed through a ramp and a stair in a tsunami evacuation drill in Padang
Authors: Badrul M. Kemal , Yosritzal
Published: December 2021

In a vertical evacuation, there are two types of a route that could be chosen namely a ramp and a stair. A ramp is usually used to help a disabled person with a wheelchair to reach the top of a shelter and a stair is used for normal persons. However, in an evacuation, speed is very important. Therefore, a comparison between the use of stairs and ramp in terms of evacuation speed to reach the top should be evaluated. This paper presents an evaluation of the evacuation speed using stairs and ramps by normal persons. The study found that evacuating using stairs is slightly faster than using a ramp.
Conjoint analysis to evaluate consumer preference on certified agricultural products in the Central Taiwan
Authors: Situmorang Rospita Odorlina P. , Panjaitan Bella P. , Antoine Melchior , Takagi Chifumi
Published: December 2021

Certified labels to verify the safety of agricultural products have gained the consumers’ concerns in Taiwan. Therefore, conjoint analysis was conducted to investigate the effect of labels on consumer preferences by comparing three different logos and price levels. In addition, Pearson’s correlation was used to determine how demographic factors affected food choice. The data collected from 83 respondents from two markets in Taichung City were carried out between December 16 and December 17, 2017. The study results showed that consumers chose agricultural products based on safety (55.28%), as indicated by the product labeling compared to price (44.72%). Of the three logos available, consumers preferred the first choice on the Traceable Agricultural Products (TAP) logo, followed by Certified Agricultural Standards (CAS) organic, CAS, and no logo. In terms of price, consumers preferred the middle price levels of NTD 50 and NTD 70 as simulated by 1 kg cabbage. Socioeconomic factors such as gender, education level, and the number of family dependents have no significant effect on the consumer choice of logos. However, health status, age, and income have a significant correlation with consumer preferences, which the poor health status, older, and wealthier costumers were more likely to purchase food with logo.
A survey of dietary intake in the Medan City community during the COVID-19 pandemic
Authors: Sibuea Posman , Nainggolan Oktrina Yohana
Published: December 2021

Food is an essential requirement for people to live a healthy, active, and productive existence sustainably. Increasing the nutritional content consumed during the COVID-19 pandemic is one of the critical needs for improving the immune system or body’s response. This research aims to obtain information on people’s food consumption patterns during the COVID-19 pandemic in five sub-districts of Medan City. The study’s findings indicate that individuals depend on nutritious and functional meals, including fruits and vegetables, to enhance body immunity during this pandemic. Moreover, the study observed that 74.4 percent of people consumed food derived from the fruit and vegetable groups as a source of vitamins and minerals. The percentage of food intake from the functional food group was 71.2 percent. Eighty-eight percent of respondents consumed herbal infusions from the spice category as a functional drink as a source of antioxidants. The intake level of diversified foods reaches 68 percent, and the pattern of consumption of varied foods with balanced and safe nutrition has been primarily satisfied.
Preliminary test and antioxidant activity of the Coptosapelta flavescens Korth’s root extract
Authors: Pham Tri Nhut , Le Tien Dung , Nguyen Van Tuyen , Phan Trong Doan , Thach Duc Quang , Tran Van Khang
Published: December 2021

The purpose of this study was to examine the phytochemical content and antioxidant activity of Coptosapelta flavescens Korth root extract obtained from various places. Phytochemical screening, antioxidant activity testing using DPPH radical reduction, color reaction (ABTS), iron reduction (FRAP), reduction capacity technique (RP), and total antioxidant capacity (TAC). The phytochemical tests revealed that C. flavescens water and ethanol extract included alkaloids, coumarins, terpenoids, tannins, and flavonoids. The antioxidant activity results revealed that raw material samples gathered directly in the wild in Ninh Son district (Ninh Thuan province, Vietnam) were more effective than those purchased at the local market with EC50 times value. DPPH, ABTS, FRAP, RP, and TAC techniques yielded 56.02 µg/ml, 54.12 µg/ml, 15.9 µg/ml, 44.85 µg/ml, and 110.94 µg/ml, respectively. The antioxidant impact of raw material samples obtained in Bac Ai district (Ninh Son province, Vietnam) was lower but overall better than that of samples gathered at the local market.
Antibacterial and antioxidant activities of ethanol extract of sukun (Artocarpus altilis.) leaves against Pseudomonas aeruginosa
Authors: Putra Effendy De Lux , Cintya Henni , Satria Denny
Published: December 2021

Antioxidants are thought to help the body fight Reactive Oxygen Species (ROS). Antioxidants are defined as “any substance that significantly slows or inhibits oxidation when present in trace amounts relative to an oxidizable substrate.” Antimicrobials generated from plants have been used to treat infectious diseases for millennia. Many investigations have been done on the antibacterial effects of herbal plant extracts., including roots, stems, leaves, and flowers. Artocarpus altilis is a versatile tree plant that is a rich source of calcium, phosphorus, carbohydrates, minerals, and vitamins. Various parts of breadfruit are used as food, cosmetic medicine, clothing, treating diarrhea, high blood pressure, and asthma. This study obtained about determine biological activities of Artocarpus altilis Leaves. The extract was prepared using water with the soxhletation method. The antibacterial activity was determined with minimun inhibitor concentration method with concentration 300-25 mg/mL can inhibit the growth of Pseudomonas aeruginosa, The MIC is the lowest concentration that may stop bacterial growth, and the number of bacteria is 10 colonies. 60.13 0.54 ppm antioxidant activity, fenol (224.67 mg GAE/g) and flavonoids (27.63 mg QE/g). The results show that Artocarpus altilis leaf ethanol extract is antibacterial and antioxidant.
A double crystal von Hamos spectrometer for traceable x-ray emission spectroscopy
Authors: Holfelder I. , Wansleben M. , Kayser Y. , Gnewkow R. , Müller M. , Weser J. , Zech C. , Beckhoff B.
Published: December 2021

A novel double full-cylinder crystal x-ray spectrometer for x-ray emission spectroscopy (XES) has been realized based on a modified von Hamos geometry. The spectrometer is characterized by its compact dimensions, its versatility with respect to the number of crystals used in series in the detection path, and the option to perform calibrated XES measurements. The full-cylinder crystals used are based on highly annealed pyrolytic graphite with a thickness of 40 μm, which was bent to a radius of curvature of 50 mm. The flexible design of the spectrometer allows for an easy change—within the same setup—between measurements with one crystal for maximized efficiency or two crystals for increased spectral resolving power. The spectrometer realized can be used at different end-stations of synchrotron radiation beamlines or can be laboratory-based. The main application focus of the spectrometer is the determination of x-ray fundamental atomic parameters in the photon energy range from 2.4 to 18 keV. The evaluation of chemical speciation is also an area of application, as demonstrated in the example of battery electrodes using resonant inelastic x-ray scattering.
Tailoring the spectral properties of layered chiral mid-infrared metamaterials
Authors: Barnard H. R. , Nash G. R.
Published: December 2021

The characteristics of four-layer chiral metamaterials, optically active in the important mid-infrared region, have been investigated using simulations and experiments. Results show that the spectral response of the materials can be tailored, while preserving the magnitude of the circular dichroism, relative to standard double layer metamaterials. An analysis of the coupling in these four-layer structures shows that they offer greater design freedom than might be expected from a simple consideration of double layer structures.
A hybrid coupled cluster–machine learning algorithm: Development of various regression models and benchmark applications
Authors: Agarawal Valay , Roy Samrendra , Shrawankar Kapil K. , Ghogale Mayank , Bharathi S. , Yadav Anchal , Maitra Rahul
Published: December 2021

The iterative solution of the coupled cluster equations exhibits a synergistic relationship among the various cluster amplitudes. The iteration scheme is analyzed as a multivariate discrete time propagation of nonlinearly coupled equations, which is dictated by only a few principal cluster amplitudes. These principal amplitudes usually correspond to only a few valence excitations, whereas all other cluster amplitudes are enslaved and behave as auxiliary variables [Agarawal et al., J. Chem. Phys. 154, 044110 (2021)]. We develop a coupled cluster–machine learning hybrid scheme where various supervised machine learning strategies are introduced to establish the interdependence between the principal and auxiliary amplitudes on-the-fly. While the coupled cluster equations are solved only to determine the principal amplitudes, the auxiliary amplitudes, on the other hand, are determined via regression as unique functionals of the principal amplitudes. This leads to significant reduction in the number of independent degrees of freedom during the iterative optimization, which saves significant computation time. A few different regression techniques have been developed, which have their own advantages and disadvantages. The scheme has been applied to several molecules in their equilibrium and stretched geometries, and our scheme, with all the regression models, shows a significant reduction in computation time over the canonical coupled cluster calculations without unduly sacrificing the accuracy.
Large-eddy simulation of coaxial powder flow for the laser direct deposition process
Authors: Chou Yi-Ju , Mai Yu-Hsuan , Tseng Chien-Chou
Published: December 2021

We conduct a large-eddy simulation with Lagrangian particle tracking to study the coaxial powder flow for the laser direct deposition process. To our knowledge, this is the first numerical study in which the high-fidelity, eddy-resolving simulation approach is applied to this process. Via the eddy-resolving simulations, we show the instantaneous flow structures and the associated turbulent quantities in great detail during the development of the transient state. We examine the effect of the flow on the particles and the resulting distributions of particle positions on various horizontal planes. Moreover, we demonstrate how the particle velocities affect the particle temperatures. On assessing three settings of initial particle distributions, we find that the simulation assuming a parabolic distribution for particle velocities gives good predictions of particle velocities and temperatures that are consistent with experimental data. Finally, we examine the effect of a substrate by moving the bottom boundary to the point of intersection of the particle streams. We find that due to increased flow dissipation, the substrate raises the location of the interaction point by approximately 10%. Moreover, the resulting reduction in particle velocity slightly increases the particle temperature. These differences can lead to a quite different distribution of the powder stream and have a significant impact on the mass and energy balance of the cladding model depending on the spot size of the laser beam and powder stream.
A consistent treatment of moving boundaries with thermal convection for lattice Boltzmann method
Authors: Hu Junjie , Xu Maosen , Zhang Jianghong , Wang Yongyu
Published: December 2021

Particulate flows with thermal convection exist widely, and the lattice Boltzmann method is proved to be an accurate and efficient solver. Two issues are crucial, namely, the treatment of the velocity and temperature boundaries at the particle surface and the initialization of the fresh fluid nodes due to the movement of the particle. However, these two issues are treated separately, and the inconsistency decreases the numerical accuracy and stability. Thus, a consistent treatment of these two issues is presented, which includes the prediction and correction steps, and it is validated by four numerical experiments. The present method is of the second-order accuracy, and it provides a consistent treatment for particulate flows with thermal convection.
Electronic structure of the solvated benzene radical anion
Authors: Brezina Krystof , Kostal Vojtech , Jungwirth Pavel , Marsalek Ondrej
Published: December 2021

The benzene radical anion is a molecular ion pertinent to several organic reactions, including the Birch reduction of benzene in liquid ammonia. The species exhibits a dynamic Jahn–Teller effect due to its open-shell nature and undergoes pseudorotation of its geometry. Here, we characterize the complex electronic structure of this condensed-phase system based on ab initio molecular dynamics simulations and GW calculations of the benzene radical anion solvated in liquid ammonia. Using detailed analysis of the molecular and electronic structure, we find that the spatial character of the excess electron of the solvated radical anion follows the underlying Jahn–Teller distortions of the molecular geometry. We decompose the electronic density of states to isolate the contribution of the solute and to examine the response of the solvent to its presence. Our findings show the correspondence between instantaneous molecular structure and spin density; provide important insights into the electronic stability of the species, revealing that it is, indeed, a bound state in the condensed phase; and offer electronic densities of states that aid in the interpretation of experimental photoelectron spectra.
An empirical-based model for predicting the forward spread rate of wildfires in eucalypt forests
Authors: Cruz Miguel G. , Cheney N. Phillip , Gould James S. , McCaw W. Lachlan , Kilinc Musa , Sullivan Andrew L.
Published: December 2021

Reliable and accurate models of the speed of a wildfire front as it moves across the landscape are essential for the timely prediction of its propagation, to devise suitable suppression strategies and enable effective public warnings. We used data from outdoor experimental fires and wildfires to derive an empirical model for the rate of fire spread in eucalypt forests applicable to a broad range of wildfire behaviour. The modelling analysis used logistic and non-linear regression analysis coupled with assumed functional forms for the effect of different environmental variables. The developed model incorporates the effect of wind speed, fine dead fuel moisture, understorey fuel structure, long-term landscape dryness and slope steepness. Model evaluation against the data used for its development yield mean absolute percentage errors between 35 and 46%. Evaluation against an independent wildfire dataset found mean percentage errors of 81 and 84% for two landscape dryness conditions. For these wildfires, the mean error was found to decrease with increasing rates of spread, with this error dropping below 30% when observed rates of spread were greater than 2 km h−1. The modular structure of the modelling analysis enables subsequent improvement of some of its components, such as the dead fuel moisture content or long-term dryness effects, without compromising its consistency or function.
Lithium superoxide encapsulated in a benzoquinone anion matrix
Authors: Nava Matthew , Zhang Shiyu , Pastore Katharine S. , Feng Xiaowen , Lancaster Kyle M. , Nocera Daniel G. , Cummins Christopher C.
Published: December 2021

Significance

Lithium superoxide (LiO
2
) is an important intermediate in lithium–air batteries, a promising next-generation energy-storage platform. The conductivity, stability, and reactivity profiles of LiO
2
are thought to play a crucial role in the cyclability of lithium–air batteries. We demonstrate that physical encapsulation of Li
2
O
2
with an appropriate redox-active molecule may be a viable strategy to access and stabilize LiO
2
at room temperature while simultaneously protecting the solvent and electrolyte from deleterious reactivity derived from LiO
2
. Encapsulation with a redox mediator does not impede interfacial electron and lithium-ion transport and provides researchers with a model system that recapitulates the charging of a lithium–air cell.
The hypothalamic link between arousal and sleep homeostasis in mice
Authors: Yamagata Tomoko , Kahn Martin C. , Prius-Mengual José , Meijer Elise , Šabanović Merima , Guillaumin Mathilde C. C. , van der Vinne Vincent , Huang Yi-Ge , McKillop Laura E. , Jagannath Aarti , Peirson Stuart N. , Mann Edward O. , Foster Russell G. , Vyazovskiy Vladyslav V.
Published: December 2021

Significance

Our current understanding of how sleep is regulated is based upon the model of sleep homeostasis, which defines a variable called Process S as a measure of sleep need, and a so-called “flip-flop” model of state switching, which builds on a notion of a mutually antagonistic relationship between subcortical sleep-promoting and wake-promoting circuits. The neurobiological substrates of the interaction between the sleep switch and Process S are unknown. Our study identifies a previously unrecognized role of hypothalamic circuitry in tuning within-state brain activity or levels of arousal, which in turn determine the homeostatic drive for sleep.
Substantial accumulation of mercury in the deepest parts of the ocean and implications for the environmental mercury cycle
Authors: Liu Maodian , Xiao Wenjie , Zhang Qianru , Yuan Shengliu , Raymond Peter A. , Chen Jiubin , Liu Junfeng , Tao Shu , Xu Yunping , Wang Xuejun
Published: December 2021

Significance

Mercury is a globally ubiquitous pollutant that is harmful to humans and animals. Most mercury entering the environment is released from anthropogenic sources and then stored for some period in soils and water bodies before potentially being remobilized, which greatly facilitates its global distribution. Although the ocean is recognized as the largest ultimate sink of mercury, the distribution and burial of mercury in deep ocean sediments remains largely unknown because of the difficulty in obtaining samples from these ecosystems. This study found that although hadal trenches (the deepest parts of the oceans) occupy a very small portion (<0.5%) of the ocean area, they may receive a large amount of mercury and represent a disproportionately important, previously overlooked sink for mercury.
Discovery of an ancient MHC category with both class I and class II features
Authors: Okamura Kazuhiko , Dijkstra Johannes M. , Tsukamoto Kentaro , Grimholt Unni , Wiegertjes Geert F. , Kondow Akiko , Yamaguchi Hisateru , Hashimoto Keiichiro
Published: December 2021

Significance

Two classes of major histocompatibility complex (MHC) molecules, MHC class I and MHC class II, constitute the basis of our elaborate, adaptive immune system as antigen-presenting molecules. They perform distinct, critical functions: especially, MHC class I in case of antivirus and antitumor defenses, and MHC class II, in case of effective antibody responses. This important class diversification has long been enigmatic, as vestiges of the evolutionary molecular changes have not been found. The revealed ancient MHC category represents a plausible intermediate group between the two classes, and the data suggest that class II preceded class I in molecular evolution. Fundamental understanding of the molecular evolution of MHC molecules should contribute to understanding the basis of our complex biological defense system.
Screening human lung cancer with predictive models of serum magnetic resonance spectroscopy metabolomics
Authors: Schult Tjada A. , Lauer Mara J. , Berker Yannick , Cardoso Marcella R. , Vandergrift Lindsey A. , Habbel Piet , Nowak Johannes , Taupitz Matthias , Aryee Martin , Mino-Kenudson Mari A. , Christiani David C. , Cheng Leo L.
Published: December 2021

Significance

Metabolomics predictive models constructed from high-resolution magic angle spinning (HRMAS) proton magnetic resonance spectroscopy (
1
H MRS) data measured from 10 μL blood serum of human lung cancer patients collected prior to diagnosis reflect disease status and can be developed into a screening tool to triage patients with suspicious readings for advance imaging tests.
Can auxiliary indicators improve COVID-19 forecasting and hotspot prediction?
Authors: McDonald Daniel J. , Bien Jacob , Green Alden , Hu Addison J. , DeFries Nat , Hyun Sangwon , Oliveira Natalia L. , Sharpnack James , Tang Jingjing , Tibshirani Robert , Ventura Valérie , Wasserman Larry , Tibshirani Ryan J.
Published: December 2021

Significance

Validated forecasting methodology should be a vital element in the public health response to any fast-moving epidemic or pandemic. A widely used model for predicting the future spread of a temporal process is an autoregressive (AR) model. While basic, such an AR model (properly trained) is already competitive with the top models in operational use for COVID-19 forecasting. In this paper, we exhibit five auxiliary indicators—based on deidentified medical insurance claims, self-reported symptoms via online surveys, and COVID-related Google searches—that further improve the predictive accuracy of an AR model in COVID-19 forecasting. The most substantial gains appear to be in quiescent times; but the Google search indicator appears to also offer improvements during upswings in pandemic activity.
Complete biosynthesis of the bisbenzylisoquinoline alkaloids guattegaumerine and berbamunine in yeast
Authors: Payne James T. , Valentic Timothy R. , Smolke Christina D.
Published: December 2021

Benzylisoquinoline alkaloids (BIAs) are a diverse class of medicinal plant natural products. Nearly 500 dimeric bisbenzylisoquinoline alkaloids (bisBIAs), produced by the coupling of two BIA monomers, have been characterized and display a range of pharmacological properties, including anti-inflammatory, antitumor, and antiarrhythmic activities. In recent years, microbial platforms have been engineered to produce several classes of BIAs, which are rare or difficult to obtain from natural plant hosts, including protoberberines, morphinans, and phthalideisoquinolines. However, the heterologous biosyntheses of bisBIAs have thus far been largely unexplored. Here, we describe the engineering of yeast strains that produce the Type I bisBIAs guattegaumerine and berbamunine de novo. Through strain engineering, protein engineering, and optimization of growth conditions, a 10,000-fold improvement in the production of guattegaumerine, the major bisBIA pathway product, was observed. By replacing the cytochrome P450 used in the final coupling reaction with a chimeric variant, the product profile was inverted to instead produce solely berbamunine. Our highest titer engineered yeast strains produced 108 and 25 mg/L of guattegaumerine and berbamunine, respectively. Finally, the inclusion of two additional putative BIA biosynthesis enzymes, SiCNMT2 and NnOMT5, into our bisBIA biosynthetic strains enabled the production of two derivatives of bisBIA pathway intermediates de novo: magnocurarine and armepavine. The de novo heterologous biosyntheses of bisBIAs presented here provide the foundation for the production of additional medicinal bisBIAs in yeast.
Adaptations in metabolism and protein translation give rise to the Crabtree effect in yeast
Authors: Malina Carl , Yu Rosemary , Björkeroth Johan , Kerkhoven Eduard J. , Nielsen Jens
Published: December 2021

Significance

Overflow metabolism, referred to as the Crabtree effect in yeast, is the seemingly wasteful strategy of using aerobic fermentation instead of the more efficient respiration for energy generation. This allows cells to grow faster at high glucose availability. Although well-studied, the underlying reasons that not all yeasts experience the Crabtree effect while still able to grow at comparable rates as yeasts exhibiting the effect, are not known. We combined physiological and proteome quantification with metabolic modeling to perform a quantitative comparison of four yeasts, two exhibiting and two not exhibiting the Crabtree effect, under glucose excess conditions. Our analyses provide insight into the underlying causes of the Crabtree effect, demonstrating a coupling to adaptations in both metabolism and protein translation.
Herpesvirus-mediated stabilization of ICP0 expression neutralizes restriction by TRIM23
Authors: Liu Xing , Acharya Dhiraj , Krawczyk Eric , Kangas Chase , Gack Michaela U. , He Bin
Published: December 2021

Significance

Herpes simplex viruses (HSV) can switch between lytic and latent infections, which are lifelong sources of recurrent diseases. In this process, the immediate early protein ICP0 crucially drives herpesvirus gene expression or reactivation from latency. The regulatory network of ICP0 expression is, however, largely obscure. We uncover that the HSV-1 virulence factor γ
1
34.5 interacts with and stabilizes ICP0. We also demonstrate that TRIM23, a cellular E3 ligase, triggers proteasomal degradation of ICP0 in the absence of γ
1
34.5. As such, removal of γ
1
34.5 or ICP0 from HSV-1 cripples viral growth, whereas ablation of TRIM23 restores viral production. These findings provide a framework of virus–host regulatory circuits, which may help in the rational design of antiviral or oncolytic therapeutics.
Components of the phosphatidylserine endoplasmic reticulum to plasma membrane transport mechanism as targets for KRAS inhibition in pancreatic cancer
Authors: Kattan Walaa E. , Liu Junchen , Montufar-Solis Dina , Liang Hong , Brahmendra Barathi Bhargavi , van der Hoeven Ransome , Zhou Yong , Hancock John F.
Published: December 2021

Significance

Exquisite lipid-binding specificity for phosphatidylserine (PtdSer) is hardwired into the structure of the KRAS C-terminal plasma membrane (PM) anchor. This renders KRAS–PM localization and hence biological function potentially vulnerable to perturbations of PM PtdSer content. Here, we show that all components of the recently described lipid transport machinery that maintain PM PtdSer content are indeed required to support KRAS oncogenic function. In this context, we demonstrate that the enzyme, PI4KIIIα, in particular has merit as a druggable target for inhibitingKRAS-dependent tumors. More generally, we provide insight into how PM phospholipids can regulate oncogene signaling and how PM lipid composition may be successfully targeted to exploit tumor vulnerabilities.
Structure and RNA template requirements of
Arabidopsis
RNA-DEPENDENT RNA POLYMERASE 2
Authors: Fukudome Akihito , Singh Jasleen , Mishra Vibhor , Reddem Eswar , Martinez-Marquez Francisco , Wenzel Sabine , Yan Rui , Shiozaki Momoko , Yu Zhiheng , Wang Joseph Che-Yen , Takagi Yuichiro , Pikaard Craig S.
Published: December 2021

Significance

RDR2 is critical for siRNA-directed DNA methylation in
Arabidopsis
, functioning in physical association with DNA-dependent Pol IV to synthesize the second strands of double-stranded siRNA precursors. Base-pairing between the DNA template strand transcribed by Pol IV and the nontemplate DNA strand is needed to induce Pol IV arrest and Pol IV/RDR2 transcriptional coupling, but how this occurs is unknown. We report the structure of RDR2 and experimental evidence for how RDR2 engages its RNA templates and initiates transcription. RDR2 engages the ends of RNAs displaced from RNA/DNA hybrids, suggesting a model in which Pol IV arrest and backtracking, accompanied by DNA strand reannealing, extrudes the 3′ end of the Pol IV transcript, allowing RNA engagement and second-strand synthesis by RDR2.
SARS-CoV-2 expresses a microRNA-like small RNA able to selectively repress host genes
Authors: Pawlica Paulina , Yario Therese A. , White Sylvia , Wang Jianhui , Moss Walter N. , Hui Pei , Vinetz Joseph M. , Steitz Joan A.
Published: December 2021

Significance

We discovered that severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) expresses a small viral noncoding RNA, named CoV2-miR-O7a (for SARS-CoV-2 miRNA-like ORF7a-derived small RNA). CoV2-miR-O7a associates with the cellular RNA interference machinery and has the potential to regulate host transcripts, likely via target slicing. The production of CoV2-miR-O7a relies on cellular machinery and the formation of a strong hairpin within ORF7a sequences. This newly described CoV2-miR-O7a may contribute to SARS-CoV-2 pathogenesis and could become a target for therapeutic intervention.