bluuebunny/crossref_metadata_2025 huggingface dataset:
Risk of QT prolongation through drug interactions between hydroxychloroquine and concomitant drugs prescribed in real world practice
Authors: Choi Byung Jin , Koo Yeryung , Kim Tae Young , Chung Wou Young , Jung Yun Jung , Park Ji Eun , Lim Hong-Seok , Park Bumhee , Yoon Dukyong
Published: March 2021

Hydroxychloroquine has recently received attention as a treatment for COVID-19. However, it may prolong the QTc interval. Furthermore, when hydroxychloroquine is administered concomitantly with other drugs, it can exacerbate the risk of QT prolongation. Nevertheless, the risk of QT prolongation due to drug-drug interactions (DDIs) between hydroxychloroquine and concomitant medications has not yet been identified. To evaluate the risk of QT prolongation due to DDIs between hydroxychloroquine and 118 concurrent drugs frequently used in real-world practice, we analyzed the electrocardiogram results obtained for 447,632 patients and their relevant electronic health records in a tertiary teaching hospital in Korea from 1996 to 2018. We repeated the case–control analysis for each drug. In each analysis, we performed multiple logistic regression and calculated the odds ratio (OR) for each target drug, hydroxychloroquine, and the interaction terms between those two drugs. The DDIs were observed in 12 drugs (trimebutine, tacrolimus, tramadol, rosuvastatin, cyclosporin, sulfasalazine, rofecoxib, diltiazem, piperacillin/tazobactam, isoniazid, clarithromycin, and furosemide), all with a p value of < 0.05 (OR 1.70–17.85). In conclusion, we found 12 drugs that showed DDIs with hydroxychloroquine in the direction of increasing QT prolongation.
Flexible planning of corrective responses for double-step reduction in the number of potential targets
Authors: Onagawa Ryoji , Kudo Kazutoshi
Published: March 2021

Humans are often required to plan/execute movements in the presence of multiple motor targets simultaneously. Under such situations, it is widely confirmed that humans frequently initiate movements towards the weighted average direction of distinct motor plans toward each potential target. However, in situations where the potential targets change in a step-by-step manner, the strategy to proceed towards the weighted average direction at each time could be sub-optimal in light of the costs of the corrective response. Herein, we tested the sensorimotor strategy followed during a step-by-step reduction of potential goals. To test the hypothesis, we compared the corrective responses when the number of targets went from three to two, and when the number of targets went from three to one at the same time. As the results, weak corrections were confirmed when the number of targets was reduced from three to two. Moreover, the corrective responses when the number of targets went from three to two was smaller than the average behavior estimated from the corrective responses when the number of targets went from three to one at the same time. This pattern of corrective responses reflects the suppression of unnecessary corrections that generate noise and cost to the control system. These results suggest that the corrective responses are flexibly modulated depending on the necessity, and cannot be explained by weighted average behavior.
Behavioral state resource selection in invasive wild pigs in the Southeastern United States
Authors: Clontz Lindsay M. , Pepin Kim M. , VerCauteren Kurt C. , Beasley James C.
Published: March 2021

Elucidating correlations between wild pig (Sus scrofa) behavior and landscape attributes can aid in the advancement of management strategies for controlling populations. Using GPS data from 49 wild pigs in the southeastern U.S., we used hidden Markov models to define movement path characteristics and assign behaviors (e.g., resting, foraging, travelling). We then explored the connection between these behaviors and resource selection for both sexes between two distinct seasons based on forage availability (i.e., low forage, high forage). Females demonstrated a crepuscular activity pattern in the high-forage season and a variable pattern in the low-forage season, while males exhibited nocturnal activity patterns across both seasons. Wild pigs selected for bottomland hardwoods and dense canopy cover in all behavioral states in both seasons. Males selected for diversity in vegetation types while foraging in the low-forage season compared to the high-forage season and demonstrated an increased use of linear anthropogenic features across seasons while traveling. Wild pigs can establish populations and home ranges in an array of landscapes, but our results demonstrate male and female pigs exhibit clear differences in movement behavior and there are key resources associated with common behaviors that can be targeted to improve the efficiency of management programs.
Design and development of a novel sliding friction and wear tester with complex working conditions
Authors: Chai Jinrong , Zhou Zihao , Ye Cheng , Yao Chen , Li Guohua
Published: March 2021

Serious wear phenomena occur in mining machinery under complex working conditions, and the wear of machine parts is primarily caused by the synergistic effect of adhesive wear, abrasive wear, corrosive wear, etc. However, the existing friction and wear testing equipment cannot be used to carry out wear tests under complex working conditions. To simultaneously meet the test requirements of adhesive wear, abrasive wear, and corrosive wear, a novel sliding friction and wear tester that can simulate complex working conditions was developed in the present research. The tester is composed of a loading mechanism, a speed-regulating mechanism, a corrosion chamber, and a control and display system. Wear tests of the middle plate of a scraper conveyor, a key equipment of coal mining, were carried out to verify the consistency and effectiveness of the tester. The test results were consistent, and those under the same test conditions were similar with a maximum standard deviation of 2.4 mg. The wear condition of the middle plate specimens was close to the actual wear condition of the middle plate. Moreover, the surfaces of the middle plate specimens after grinding exhibited obvious adhesive, abrasive, and corrosive wear characteristics, and the wear degrees of the specimens under the same test conditions were similar. The quality loss of the middle plate specimens was found to increase with the increase of coal gangue percentage, and the main wear mechanism was the synergistic action of abrasive, adhesive, and corrosive wear.
Synthesis process optimization and field trials of insecticide candidate NKY-312
Authors: Wang Haiqi , Song Hongjian
Published: March 2021

NKY-312 is a highly active insecticide candidate with a simple structure. In order to carry out field trials and toxicity tests, its scale preparation is urgently needed, but the final step of the original synthetic route is a low-yielding sulfonylation reaction that generates a high proportion of a bissulfonylated by-product, its foliar contact activities against bean aphid (80% at 100 mg/kg) is significantly lower than that of NKY-312 (100% at 5 mg/kg), and uses pyridine as the solvent. In this work, we developed a highly selective (4-dimethylaminopyridine)-catalyzed monosulfonylation reaction that avoids the use of pyridine as a solvent and shows a much higher yield (98% yield with 98% HPLC purity) than the original reaction (68%). Then, we carried out the field trials and toxicity tests. In field experiments, the activities of NKY-312 against rice planthopper and wheat aphid were equal to pymetrozine and imidacloprid respectively.
Value of contrast-enhanced CT texture analysis in predicting IDH mutation status of intrahepatic cholangiocarcinoma
Authors: Zhu Yong , Mao Yingfan , Chen Jun , Qiu Yudong , Guan Yue , Wang Zhongqiu , He Jian
Published: March 2021

To explore the value of contrast-enhanced CT texture analysis in predicting isocitrate dehydrogenase (IDH) mutation status of intrahepatic cholangiocarcinomas (ICCs). Institutional review board approved this study. Contrast-enhanced CT images of 138 ICC patients (21 with IDH mutation and 117 without IDH mutation) were retrospectively reviewed. Texture analysis was performed for each lesion and compared between ICCs with and without IDH mutation. All textural features in each phase and combinations of textural features (p < 0.05) by Mann–Whitney U tests were separately used to train multiple support vector machine (SVM) classifiers. The classification generalizability and performance were evaluated using a tenfold cross-validation scheme. Among plain, arterial phase (AP), portal venous phase (VP), equilibrium phase (EP) and Sig classifiers, VP classifier showed the highest accuracy of 0.863 (sensitivity, 0.727; specificity, 0.885), with a mean area under the receiver operating characteristic curve of 0.813 in predicting IDH mutation in validation cohort. Texture features of CT images in portal venous phase could predict IDH mutation status of ICCs with SVM classifier preoperatively.
Targeted memory reactivation in REM but not SWS selectively reduces arousal responses
Authors: Hutchison Isabel C. , Pezzoli Stefania , Tsimpanouli Maria-Efstratia , Abdellahi Mahmoud E. A. , Pobric Gorana , Hulleman Johann , Lewis Penelope A.
Published: March 2021

A growing body of evidence suggests that sleep can help to decouple the memory of emotional experiences from their associated affective charge. This process is thought to rely on the spontaneous reactivation of emotional memories during sleep, though it is still unclear which sleep stage is optimal for such reactivation. We examined this question by explicitly manipulating memory reactivation in both rapid-eye movement sleep (REM) and slow-wave sleep (SWS) using targeted memory reactivation (TMR) and testing the impact of this manipulation on habituation of subjective arousal responses across a night. Our results show that TMR during REM, but not SWS significantly decreased subjective arousal, and this effect is driven by the more negative stimuli. These results support one aspect of the sleep to forget, sleep to remember (SFSR) hypothesis which proposes that emotional memory reactivation during REM sleep underlies sleep-dependent habituation.
A genome-scale CRISPR Cas9 dropout screen identifies synthetically lethal targets in SRC-3 inhibited cancer cells
Authors: Gilad Yosi , Eliaz Yossi , Yu Yang , Dean Adam M. , Han San Jung , Qin Li , O’Malley Bert W. , Lonard David M.
Published: March 2021

Steroid receptor coactivator 3 (SRC-3/NCoA3/AIB1), is a key regulator of gene transcription and it plays a central role in breast cancer (BC) tumorigenesis, making it a potential therapeutic target. Beyond its function as an important regulator of estrogen receptor transcriptional activity, SRC-3 also functions as a coactivator for a wide range of other transcription factors, suggesting SRC-3 inhibition can be beneficial in hormone-independent cancers as well. The recent discovery of a potent SRC-3 small molecule inhibitor, SI-2, enabled the further development of additional related compounds. SI-12 is an improved version of SI-2 that like SI-2 has anti-proliferative activity in various cancer types, including BC. Here, we sought to identify gene targets, that when inhibited in the presence of SI-12, would lead to enhanced BC cell cytotoxicity. We performed a genome-scale CRISPR-Cas9 screen in MCF-7 BC cells under conditions of pharmacological pressure with SI-12. A parallel screen was performed with an ER inhibitor, fulvestrant, to shed light on both common and distinct activities between SRC-3 and ERα inhibition. Bearing in mind the key role of SRC-3 in tumorigenesis of other types of cancer, we extended our study by validating potential hits identified from the MCF-7 screen in other cancer cell lines.
Warming impacts potential germination of non-native plants on the Antarctic Peninsula
Authors: Bokhorst Stef , Convey Peter , Casanova-Katny Angélica , Aerts Rien
Published: March 2021

The Antarctic Peninsula is under pressure from non-native plants and this risk is expected to increase under climate warming. Establishment and subsequent range expansion of non-native plants depend in part on germination ability under Antarctic conditions, but quantifying these processes has yet to receive detailed study. Viability testing and plant growth responses under simulated Antarctic soil surface conditions over an annual cycle show that 16 non-native species, including grasses, herbs, rushes and a succulent, germinated and continued development under a warming scenario. Thermal germination requirement (degree day sum) was calculated for each species and field soil-temperature recordings indicate that this is satisfied as far south as 72° S. Here, we show that the establishment potential of non-native species, in number and geographical range, is considerably greater than currently suggested by species distribution modelling approaches, with important implications for risk assessments of non-native species along the Antarctic Peninsula.
Photonic bandgap engineering using second-order supersymmetry
Authors: Chandra Nitish , Litchinitser Natalia M.
Published: March 2021

First-order supersymmetry (SUSY) adapted from quantum physics to optics manipulates the transverse refractive index of guided-wave structures using a nodeless ground state to obtain intended modal content. Second-order SUSY can be implemented using excited states as a seed function, even with the presence of nodes. We apply second-order SUSY to the coupled-mode equations by recasting them as the Dirac equation. This enables the engineering of non-uniform surface corrugation of waveguide gratings and coupling potential, which encapsulates the Bragg interaction between counterpropagating modes. We show that the added bound states appear as transmission resonances inside the bandgap of the finite grating. The probability density of each state provides the longitudinal modal energy distribution in the waveguide grating. The smooth modal energy distribution of the states obtained by SUSY can mitigate longitudinal spatial hole burning in high power laser operation. We demonstrate that degenerate second-order SUSY allows the insertion of two states, which can coalesce into Friedrich-Wintgen type bound states in the continuum (BIC) for one-dimensional grating. We show that the eigenfunctions of BIC states are doubly degenerate with opposite parity, and the corresponding transmission resonances have phase changes of 2π across these states. One-dimensional BIC states can find application as robust high-speed all-optical temporal integrators by lifting restrictions on the length of various sections in the phase-shifted grating.
Optimal probes for global quantum thermometry
Authors: Mok Wai-Keong , Bharti Kishor , Kwek Leong-Chuan , Bayat Abolfazl
Published: March 2021

Quantum thermodynamics has emerged as a separate sub-discipline, revising the concepts and laws of thermodynamics, at the quantum scale. In particular, there has been a disruptive shift in the way thermometry, and thermometers are perceived and designed. Currently, we face two major challenges in quantum thermometry. First, all of the existing optimally precise temperature probes are local, meaning their operation is optimal only for a narrow range of temperatures. Second, aforesaid optimal local probes mandate complex energy spectrum with immense degeneracy, rendering them impractical. Here, we address these challenges by formalizing the notion of global thermometry leading to the development of optimal temperature sensors over a wide range of temperatures. We observe the emergence of different phases for such optimal probes as the temperature interval is increased. In addition, we show how the best approximation of optimal global probes can be realized in spin chains, implementable in ion traps and quantum dots.
Urban change as an untapped opportunity for climate adaptation
Authors: Egerer Monika , Haase Dagmar , McPhearson Timon , Frantzeskaki Niki , Andersson Erik , Nagendra Harini , Ossola Alessandro
Published: March 2021

Urban social–ecological–technological systems (SETS) are dynamic and respond to climate pressures. Change involves alterations to land and resource management, social organization, infrastructure, and design. Research often focuses on how climate change impacts urban SETS or on the characteristics of urban SETS that promote climate resilience. Yet passive approaches to urban climate change adaptation may disregard active SETS change by urban residents, planners, and policymakers that could be opportunities for adaptation. Here, we use evidence of urban social, ecological, and technological change to address how SETS change opens windows of opportunity to improve climate change adaptation.
Spatially-resolved insulator-metal transition for rewritable optical gratings
Authors: Chen Yuliang , Hu Changlong , Xie Liyan , Zhou Xiaoyu , Li Bowen , Ren Hui , Li Liang , Zhang Guobin , Jiang Jun , Zou Chongwen
Published: March 2021

Optical relief gratings are usually composed of physical grooves with a constant periodicity, and typically suffer from light scattering, are mechanically fragile and are single function. Here, we develop WO3-based gratings by using a recently reported electron-proton synergistic doping route under ambient conditions. This doping strategy is compatible with conventional ultraviolet photolithography, and we show that it induces a selective insulator-metal phase transition and coloration in WO3, with spatial-resolution up to micron-scale. Due to the electrochromic-induced-contrast, a WO3volume phase grating without grooves and a WO3relief grating with tunable periodicity are demonstrated. Both gratings can be rewritten after a reset procedure by annealing in air. Our experiments demonstrate WO3–based gratings and an attractive technique for rewritable oxides.
Redox-neutral functionalization of α-Csp3–H bonds of secondary cyclic amines: a highly atom-economical strategy forN-arylation/formal cross-dehydrogenative couplings
Authors: Jha Priyankar , Husen Saddam , Kumar Ravindra
Published: March 2021

An efficient redox-neutral method has been developed for α-Csp3–H functionalization of secondary cyclic aminesviaconcurrentN-arylation/formal cross dehydrogenation coupling (CDC) with sp2-C–H and sp3-C–H bonds of arenes and ketones, respectively.
Metal–organic framework-based materials: advances, exploits, and challenges in promoting post Li-ion battery technologies
Authors: Thakur Anukul K. , Majumder Mandira , Patole Shashikant P. , Zaghib Karim , Reddy M. V.
Published: March 2021

In this review, the development of MOFs and MOF-based materials for application in non-Li rechargeable batteries has been highlighted together with describing the various persisting challenges and their corresponding remedies for these materials.
A quinine-based quaternized polymer: a potent scaffold with bactericidal properties without resistance
Authors: Ding Huan-Huan , Zhao Mu-Han , Zhai Le , Zhen Jian-Bin , Sun Le-Yun , Chigan Jia-Zhu , Chen Cheng , Li Jia-Qi , Gao Han , Yang Ke-Wu
Published: March 2021

A quinine-based quaternized polymer confers bactericidal efficacy by destroying the membrane structure of bacteria.
Prediction of emulsification behaviour of pea and faba bean protein concentrates and isolates from structure–functionality analysis
Authors: Keivaninahr Fatemeh , Gadkari Pravin , Zoroufchi Benis Khaled , Tulbek Mehmet , Ghosh Supratim
Published: March 2021

The effects of different extraction methods on the structure–functionality and emulsification behaviour of pea and faba bean proteins were studied, and a regression model was developed to predict emulsion characteristics based on protein properties.
High chlorine evolution performance of electrochemically reduced TiO2 nanotube array coated with a thin RuO2 layer by the self-synthetic method
Authors: Lee Teayoung , Lee Woonghee , Kim Seongsoo , Lee Changha , Cho Kangwoo , Kim Choonsoo , Yoon Jeyong
Published: March 2021

This study aims to enhance the chlorine generation performance of r-TiO2 with a simple thin layer coating of RuO2 as an excellent anode material.
Two novel potent ACEI peptides isolated from Pinctada fucata meat hydrolysates using in silico analysis: identification, screening and inhibitory mechanisms
Authors: Li Jiao , Su Jilei , Chen Min , Chen Jiao , Ding Wenping , Li Yanqun , Yin Hao
Published: March 2021

The process of discovering potent angiotensin-converting enzyme inhibitory (ACEI) peptides.
A cobalt complex with 2,4,6-tris(di-2-pyridylamine)-1,3,5-triazine: antiferromagnetic couple governed single-molecule-magnet behaviour
Authors: Gao Hang , Liu Ka , Chang Jin , Zhang Juan
Published: March 2021

One cobalt complex with distorted trigonal antiprismatic geometry was obtained using 2,4,6-tris(di-2-pyridylamine)-1,3,5-triazine (dipyatriz) as the ligand.
Highly improved water tolerance of hydrogel fibers with a carbon nanotube sheath for rotational, contractile and elongational actuation
Authors: You Chengwei , Qin Wenjing , Yan Zhe , Ren Zhixin , Huang Jiayi , Ii Jiatian , Chang Wang , He Wenqian , Wen Kai , Yin Shougen , Zhou Xiang , Liu Zunfeng
Published: March 2021

Coating a carbon nanotube sheath improved the water tolerance of hydrogel fibers, and inserting a twist produces large-stroke torsional, contractile, and elongational fiber actuators.
Synthesis of a diferrocenylvinylidene complex by migration of a ferrocenyl substituent
Authors: Korb Marcus , Moggach Stephen A. , Low Paul J.
Published: March 2021

The synthesis of the first diferrocenyl vinylidene complex is reportedviamigration of a ferrocenyl group along an unsaturated CC bond. Bis(alkynes) with phenyl and ferrocenyl groups in various positions gave bimetallic bis(vinylidene) complexes.
Diverse reactivity of carbenes and silylenes towards fluoropyridines
Authors: Kundu Gargi , Ajithkumar V. S. , Bisai Milan Kumar , Tothadi Srinu , Das Tamal , Vanka Kumar , Sen Sakya S.
Published: March 2021

The activation of the para C–F bond of C5F5N by IDipp led to functionalization of all three carbon atoms of the imidazole ring. When the para C–F bond is replaced with a C–H bond, IDipp activates the other C–F bonds leaving the C–H bond intact.
Monitoring the active sites for the hydrogen evolution reaction at model carbon surfaces
Authors: Kluge Regina M. , Haid Richard W. , Stephens Ifan E. L. , Calle-Vallejo Federico , Bandarenka Aliaksandr S.
Published: March 2021

We determine the active sites for the H2evolution on carbon in acid with atomic resolution using scanning tunneling microscopy and density functional theory. While terraces remain inactive, the most active sites are found at steps and defects.
Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?
Authors: Varandas A. J. C.
Published: March 2021

We assess benchmark correlation energies for 130 systems in test sets A24 and TS-106 both with the canonical CCSD(T) and explicitly correlated CCSD(T)-F12 methods.
Correction: Suppressive effects of Streptococcus thermophilus KLDS 3.1003 on some foodborne pathogens revealed through in vitro, in vivo and genomic insights
Authors: Evivie Smith Etareri , Ogwu Matthew Chidozie , Abdelazez Amro , Bian Xin , Liu Fei , Li Bailiang , Huo Guicheng
Published: March 2021

Correction for ‘Suppressive effects of Streptococcus thermophilus KLDS 3.1003 on some foodborne pathogens revealed through in vitro, in vivo and genomic insights’ by Smith Etareri Evivie et al., Food Funct., 2020, 11, 6573–6587, DOI: 10.1039/D0FO01218A.
Lab on a Chip – past, present, and future
Authors: Manz Andreas , Lee Abraham P. , Wheeler Aaron R.
Published: March 2021

We check in with past, present, and future Editors-in-Chief, including Andreas Manz (2001–2008), Abe Lee (2017–2020), and Aaron Wheeler (2021–), about the state of the field.
Capacity and phase stability of metal-substituted α-Ni(OH)2 nanosheets in aqueous Ni–Zn batteries
Authors: Kimmel Samuel W. , Hopkins Brandon J. , Chervin Christopher N. , Skeele Nathaniel L. , Ko Jesse S. , DeBlock Ryan H. , Long Jeffrey W. , Parker Joseph F. , Hudak Bethany M. , Stroud Rhonda M. , Rolison Debra R. , Rhodes Christopher P.
Published: March 2021

Incorporating Al3+ within α-Ni(OH)2 nanosheets provides higher capacity in Ni–Zn cells with phase stability upon cycling compared to the other tested divalent substituents and unsubstituted α-Ni(OH)2.
Controllable excitation of multiple spin wave bullet modes in a spin Hall nano-oscillator based on [Ni/Co]/Pt multilayers
Authors: Chen Lina , Chen Yang , Zhou Kaiyuan , Li Haotian , Pu Yong , Xu Yongbing , Du Youwei , Liu Ronghua
Published: March 2021

Spin-Hall nano-oscillators are promising candidates for many radio frequency and magnon-based nanodevices due to their broad frequency tunability, easy fabrication and high durability.
Atomically resolved 3D structural reconstruction of small quantum dots
Authors: Banerjee Pritam , Roy Chiranjit , Jiménez Juan Jesús , Morales Francisco Miguel , Bhattacharyya Somnath
Published: March 2021

Semiconducting quantum dots (QDs) have potential applications in light-emitting diodes, single-photon sources and quantum computing due to shape-dependent (opto) electronic properties.
Recent advances in the synthesis and reactivity of azetidines: strain-driven character of the four-membered heterocycle
Authors: Mughal Haseeb , Szostak Michal
Published: March 2021

Azetidines represent one of the most important four-membered heterocycles in organic synthesis. We provide an overview of the synthesis, reactivity and application of azetidines with a focus on the most recent advances, trends and future directions.
Organocatalytic asymmetric formal [3 + 2] cycloaddition reaction of isocyanoacetates with saccharin-derived 1-azadienes
Authors: Chang Li , Zhu Guang-Yu , Yang Ting , Zhao Xiao-Li , Shi Min , Zhao Mei-Xin
Published: March 2021

Organocatalyzed asymmetric formal [3 + 2] cycloaddition of α-isocyanoacetates with saccharin-derived 1-azadienes was developed, providing expeditious access to directly linked benzo[d]isothiazole 1,1-dioxide-dihydropyrroles.
Solvent-mediated framework flexibility of interdigitated 2D layered metal–organic frameworks
Authors: Lee Seonghwan , Jeong Seok , Seong Junmo , Lim Jaewoong , Sharma Amitosh , Won Somi , Moon Dohyun , Baek Seung Bin , Lah Myoung Soo
Published: March 2021

The 2D framework with guest molecules in the solvent pores shows reversible framework expansion and contraction, whereas the 2D framework without guest molecules does not show framework expansion under the same conditions.
Determination of 12 insect growth regulator residues in foods of different matrixes by modified QuEChERS and UPLC-MS/MS
Authors: Wang Ke , Zhao Lingzhi , Zhang Can , Zhang Hong , Lian Kaoqi
Published: March 2021

A modified QuEChERS-UPLC-MS/MS method was developed for the determination of 12 IGRs in three different sample matrixes with suitable recoveries and the low LOQs, which showed high throughout and high sensitivity.
Two dimensional Ni2P/CdS photocatalyst for boosting hydrogen production under visible light irradiation
Authors: Huang Li , Gao Ruchao , Xiong Liuying , Devaraji Perumal , Chen Wei , Li Xiying , Mao Liqun
Published: March 2021

The mechanism of photogenerated charges separation and hydrogen production of 2D/2D structure Ni2P/CdS.
Ion migration drives self-passivation in perovskite solar cells and is enhanced by light soaking
Authors: Roose Bart
Published: March 2021

Ion migration can assist self-passivation and strain relaxation in lead halide perovskite films, while restriction of ion migration can lead to crack formation. Light soaking increases ion migration, allowing self-passivation and strain relaxation.
Correction: In-depth first-principle study on novel MoS2 polymorphs
Authors: Eidsvåg Håkon , Rasukkannu Murugesan , Velauthapillai Dhayalan , Vajeeston Ponniah
Published: March 2021

Correction for ‘In-depth first-principle study on novel MoS2 polymorphs’ by Håkon Eidsvåg et al., RSC Adv., 2021, 11, 3759–3769, DOI: 10.1039/D0RA10443D.
Excited state character of Cibalackrot-type compounds interpreted in terms of Hückel-aromaticity: a rationale for singlet fission chromophore design
Authors: Zeng Weixuan , El Bakouri Ouissam , Szczepanik Dariusz W. , Bronstein Hugo , Ottosson Henrik
Published: March 2021

Cibalackrot-type compounds are Hückel instead of Baird aromatic in their first triplet states (T1). By choice of substituents and additional benzannelation we adjust the T1 energies, providing a new strategy for singlet fission chromophore design.
Regioselective difunctionalization of pyridines via 3,4-pyridynes
Authors: Heinz Benjamin , Djukanovic Dimitrije , Filipponi Paolo , Martin Benjamin , Karaghiosoff Konstantin , Knochel Paul
Published: March 2021

A regioselective 3,4-difunctionalization of pyridines was performed. Lithiation and transmetalation with arylmagnesiums gave 3,4-pyridyne intermediates. Addition of magnesium species led to 3-pyridylmagnesiums which were quenched with electrophiles.
In situsynthesis of graphitic C3N4–poly(1,3-dioxolane) composite interlayers for stable lithium metal anodes
Authors: Zhuang Zilong , Tang Yating , Ju Bowei , Tu Feiyue
Published: March 2021

A g-C3N4–poly(1,3-dioxolane) (CN–PDOL) composite interlayer wasin situsynthesized by polymerization upon a lithium metal anode. The synergistic effect could increase the electrochemical performance of the lithium metal anode.
Dual-regulation of ions/electrons in a 3D Cu–CuxO host to guide uniform lithium growth for high-performance lithium metal anodes
Authors: Lu Ruichao , Zhang Binbin , Cheng Yueli , Amin Kamran , Yang Chen , Zhou Qiaoyang , Mao Lijuan , Wei Zhixiang
Published: March 2021

A 3D Cu–CuxO host with the dual-regulation of ions/electrons is fabricated for high-performance Li metal anodes through uniform Li nucleation/growth and even Li deposition.
Aus Routinen ausbrechen
Authors: Preißmann Christine
Published: March 2021

Menschen mit Autismus in der Pandemie Seit einem guten Jahr ist unser Alltag von Unsicherheiten und ständig wechselnden Bedingungen geprägt. Für Menschen mit Autismus stellt dies eine enorme Herausforderung dar. Dr. Christine Preißmann ist selbst Autistin und gibt Tipps, wie Betroffene sich helfen können.
Cooperative Hydrogen Atom Transfer: From Theory to Applications
Authors: West Julian G. , Kattamuri Padmanabha V.
Published: March 2021

Hydrogen atom transfer (HAT) is one of the fundamental transformations of organic chemistry, allowing the interconversion of open- and closed-shell species through the concerted movement of a proton and an electron. Although the value of this transformation is well appreciated in isolation, with it being used for homolytic C–H activation via abstractive HAT and radical reduction via donative HAT, cooperative HAT (cHAT) reactions, in which two hydrogen atoms are removed or donated to vicinal reaction centers in succession through radical intermediates, are comparatively unknown outside of the mechanism of desaturase enzymes. This tandem reaction scheme has important ramifications in the thermochemistry of each HAT, with the bond dissociation energy (BDE) of the C–H bond adjacent to the radical center being significantly lowered relative to that of the parent alkane, allowing each HAT to be performed by different species. Herein, we discuss the thermodynamic basis of this bond strength differential in cHAT and demonstrate its use as a design principle in organic chemistry for both dehydrogenative (application 1) and hydrogenative (application 2) reactions. We hope that this overview will highlight the exciting reactivity that is possible with cHAT and inspire further developments with this mechanistic approach.

1 Introduction and Theory

2 Application: Dehydrogenative Transformations

3 Application: Alkene Hydrogenation

4 Future Applications of cHAT
Utilizing a Professionalism Mentor to Address Sexual Harassment in Academic Ophthalmology
Authors: Cabrera Michelle T. , Christopher Karen L. , Collins Megan E. , Ing Eliesa , Sun Grace , Pettey Jeff H. , Simon Shira S. , Sridhar Jayanth , Soohoo Jeffrey R. , Simpson Rachel G. , Ding Leona , Pineles Stacy L.
Published: March 2021

Objective This study assesses a new departmental role—a professionalism mentor—who receives sexual harassment reporting, liaisons with campus resources, and organizes educational sessions.

Study Design Multicenter randomized controlled survey study.

Methods Academic ophthalmology departments in the United States were randomized to a professionalism mentor group (n = 9) and a control group (n = 7). Among both pre- and postsurveys, 605 faculty and trainee responses were received and 546 were complete. The intervention group was assigned a professionalism mentor with educational session for a 6- to 10-month period. Sexual harassment and reporting rate change over time were compared between the two groups.

Results Among 546 anonymous responses, 16% experienced workplace sexual harassment during the prior 10 months. Location in the South or Midwest was a risk factor (p < 0.001). Victims were mostly women (76%), including residents/fellows (46%) and academic attendings (49%); perpetrators included patients (35%) and academic attendings (35%). Departments with and without a professionalism mentor had stable harassment from pre- to postsurvey (p = 0.95 comparing change). The professionalism mentor group had an increase in reporting to an authority from pre- to postsurvey (7–23%), whereas the control group had a decrease (27–12%; p = 0.07 comparing change). Most faculty and trainees in the interventional arm of this study recommended instituting a professionalism mentor with educational session (66% presurvey and 68% postsurvey), compared with educational session alone (25% presurvey and 23% postsurvey), or neither (9% presurvey and 9% postsurvey). Residency program directors in the professionalism mentor group even more strongly supported instituting both a professionalism mentor and educational program (100% presurvey and 100% postsurvey) as opposed to educational program alone (0% presurvey and 0% postsurvey) or neither (0% presurvey and 0% postsurvey).

Conclusion This study identified a high sexual harassment rate in academic ophthalmology departments over a brief period. The presence of a professionalism mentor was viewed favorably and may lead to increased reporting.
Features of kinetic and regulatory processes in biosystems
Authors: Christophorov L. N. , Teslenko V. I. , Petrov E. G.
Published: March 2021

A feature of biological systems is their high structural heterogeneity. This is manifested in the fact that the processes observed at the nanoscopic level are noticeably multistage in time. The paper expounds an approach that allows, basing on the methods of nonequilibrium statistical mechanics, to obtain kinetic equations that enable describing the evolution of slow processes occurring against the background of faster ones. Vibrational relaxation in electronic terms and stochastic deviations of the position of the electronic energy levels of the system from their stationary positions are considered the most important fast processes. As an example, it is shown how the kinetics of one- and two-electron transfer through protein chains, the oxygen-mediated transfer of a triplet excitation in the pigment-protein complex, the kinetics of temperature-independent desensitization of pain receptors, as well as conformational regulation of enzymatic reactions, can be described.
Effect of thermal annealing on photoexcited carriers in nitrogen-ion-implanted β-Ga2O3 crystals detected by photocurrent measurement
Authors: Nakanishi Masahiko , Wong Man Hoi , Yamaguchi Tomohiro , Honda Tohru , Higashiwaki Masataka , Onuma Takeyoshi
Published: March 2021

Acceptor impurity doping is recognized as a functional tool to extend the capabilities and applications of β-Ga2O3. The effect of thermal annealing on photoexcited carriers was characterized by measuring the photocurrent spectra of nitrogen (N)-ion-implanted β-Ga2O3 crystals, where the N was found to cause less crystal damage to the crystal and much lower thermal diffusivity than Mg. The photocurrent intensity at 4.5–5.5 eV showed an increase with an increase in external bias, and the increase was attributed to the photo-generated non-equilibrium electrons and holes. The spectra under a positive external bias showed a distinct onset at 3.0–3.5 eV owing to optical transitions involving deep donor levels formed by the N-implantation. Spectrally integrated responsivity showed a significant change with the annealing temperature by reflecting the recovery of crystallinity and the thermal activation of N impurities. The results also indicate the formation of additional nonradiative recombination centers due to N-implantation.
Thermal oxidation rates and resulting optical constants of Al0.83In0.17N films grown on GaN
Authors: Palmese Elia , Peart Matthew R. , Borovac Damir , Song Renbo , Tansu Nelson , Wierer Jonathan J.
Published: March 2021

The thermal oxidation rates of Al0.83In0.17N layers grown lattice-matched to GaN and the oxide's optical constants are studied. The ∼230 nm thick AlInN layers are placed into a horizontal furnace at elevated temperatures and exposed to either O2 (dry) or H2O vapor with an N2 carrier gas (wet). The samples are oxidized at different temperatures (830–870 °C) and at a constant time or at various times at a constant temperature of 830 °C. Spectroscopic ellipsometry is used to determine the oxide thicknesses, refractive index, and extinction coefficients. The oxidation rate for the wet conditions is faster than for the dry conditions, and both increase with temperature, as expected. However, the oxidation rate is also dynamic with time and can be fitted with the Deal–Grove model, suggesting reaction rate and diffusion-limited processes like other more mature semiconductors. Finally, the dry conditions produce oxides that expand more than the oxides produced under wet conditions. The ability to thermally oxidize Al0.83In0.17N layers lattice-matched to GaN is a promising process technique for producing new III-nitride-based electronic devices.
Multicomponent mass transport modeling of water desalination by reverse osmosis including ion pair formation
Authors: Kimani E. M. , Kemperman A. J. B. , van der Meer W. G. J. , Biesheuvel P. M.
Published: March 2021

Reverse Osmosis (RO) is one of the main membrane technologies currently used for the desalination of seawater and brackish water to produce freshwater. However, the mechanism of transport and separation of ions in RO membranes is not yet fully understood. Besides acid–base reactions (i.e., including the H+-ion), at high concentrations, the salt ions can associate and form ion pairs. In this study, we investigate how to include the formation of these ion pairs in the extended Donnan steric partitioning pore model. We study the desalination of a water source where three ion pairs can be formed (NaCl, MgCl+, and MgCl2) and also include water self-dissociation and the carbonate system. The model assumes infinitely fast reactions, which means that the participating ions are locally at chemical equilibrium with one another. A square stoichiometric reaction matrix composed of active species, moieties, and reactions is formulated. As the final constraint equation, we use the charge balance. The model predicts profiles in concentration, flux, and reaction rates across the membrane for all species and calculates the retention per group of ions. Ion pair formation has an influence on the fluxes of individual ions and therefore influences the retention of ions.
A comparison of magnetoconductivities between type-I and type-II Weyl semimetals
Authors: Morishima K. , Kondo K.
Published: March 2021

It is well known that Weyl semimetals (WSMs) are classified into two types of type-I and type-II depending on whether or not they have electron and hole pockets. Also, these WSMs have peculiar transport properties such as negative longitudinal magnetoresistance and planar Hall effect because of a chiral anomaly. In this paper, however, we show that the chiral anomaly can cause positive longitudinal magnetoresistance in type-II WSMs. Here, we investigate longitudinal and transverse magnetoconductivities of time reversal symmetry broken type-I and type-II WSMs using a tight-binding model. The model allows us to describe both types of type-I and type-II WSMs by tuning parameters, and it has two Weyl points that are separated along the kx-direction. The numerical calculations of these conductivities are performed using the Boltzmann equation including the Berry curvature. It is found that longitudinal magnetoconductivities in the x-direction can have both positive and negative values depending on the magnitude of the inclination of a Weyl cone. This is because the zeroth Landau energy-level becomes either a hole-like one or an electron-like one depending on the magnitude of the inclination of the Weyl cone in type-II WSMs. These results imply that we can make a high MR-ratio device using type-II WSMs by tuning the inclination of their cones if it is possible to change their energy bands by the application of electric field and so on.
Particle resonances in toroidal fusion devices
Authors: White Roscoe , Bierwage Andreas
Published: March 2021

Resonances of high energy particles in magnetic confinement devices due to electromagnetic instabilities can strongly modify the distribution, leading to a reduction in fusion power and even discharge termination and particle loss to the device walls through avalanche. The existence of a mode particle resonance depends on properties of the equilibrium, particle trajectories, and perturbation mode harmonic content. Resonance location is a function of particle energy and equilibrium field line helicity. Different methods for finding resonance location and energy dependence are developed. The properties of resonances are discussed using examples from magnetic fusion devices. We show that if mode resonances exist at low particle energy, they very likely also exist at high energy, thus modifying high energy beam particles and fusion products. It is possible for a resonance to appear due to mode induced orbit helicity modification when it is forbidden at low mode amplitude.
Simulation of simple 2D plasma jet model for NO, OH, and H2O2 production via Multiphysics in laminar flow and transport of diluted species through design of experiment method
Authors: Vichiansan Norrapon , Leksakul Komgrit , Chaopaisarn Poti , Boonyawan Dheerawan
Published: March 2021

The plasma jet technique, a popular method for generating reactive oxygen and nitrogen species through an inert gas (such as Ar) mixed with air, was investigated. A plasma jet model was developed from a selection of statistical data, and the resulting NO, OH, and H2O2 concentrations were examined. The objective of the study was to establish a simple 2D plasma jet module and to mathematically understand the involved chemical reactions through the Multiphysics (finite element method) program. Determination of optimized conditions via the design of experiment method was performed. To create new responses, three nominal concentrations (NO, OH, and H2O2) were used to measure the performance of the species product. A full factorial design based on two levels, or 23 runs, with three central points and two replications was employed in the simulations using COMSOL Multiphysics 5.3a software. The main effects and interactions between the variables were identified for three main parameters: gas velocities of 40–70 m/s, plasma gaps of 10–30 mm, and simulation times of 2.8–4 ms. These parameters were selected to unravel design possibilities with external variables, which can significantly contribute to the process of designing a prototype of a cell-scaled plasma jet model.
Computational catalyst discovery: Active classification through myopic multiscale sampling
Authors: Tran Kevin , Neiswanger Willie , Broderick Kirby , Xing Eric , Schneider Jeff , Ulissi Zachary W.
Published: March 2021

The recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating macro-scale catalyst properties is not straightforward when using ensembles of atomic-scale calculations [e.g., density functional theory (DFT)]. We attempt to address this issue by creating a multi-scale model that estimates bulk catalyst activity using adsorption energy predictions from both DFT and machine learning models. The second issue is that many catalyst discovery efforts seek to optimize catalyst properties, but optimization is an inherently exploitative objective that is in tension with the explorative nature of early-stage discovery projects. In other words, why invest so much time finding a “best” catalyst when it is likely to fail for some other, unforeseen problem? We address this issue by relaxing the catalyst discovery goal into a classification problem: “What is the set of catalysts that is worth testing experimentally?” Here, we present a catalyst discovery method called myopic multiscale sampling, which combines multiscale modeling with automated selection of DFT calculations. It is an active classification strategy that seeks to classify catalysts as “worth investigating” or “not worth investigating” experimentally. Our results show an ∼7–16 times speedup in catalyst classification relative to random sampling. These results were based on offline simulations of our algorithm on two different datasets: a larger, synthesized dataset and a smaller, real dataset.
How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?
Authors: Choi Seonghoon , Vaníček Jiří
Published: March 2021

Diabatization of the molecular Hamiltonian is a standard approach to remove the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the nonadiabatic couplings entirely—the resulting “quasidiabatic” states are still coupled by smaller but nonvanishing residual nonadiabatic couplings, which are typically neglected. Here, we propose a general method for assessing the validity of this potentially drastic approximation by comparing quantum dynamics simulated either with or without the residual couplings. To make the numerical errors negligible to the errors due to neglecting the residual couplings, we use the highly accurate and general eighth-order composition of the implicit midpoint method. The usefulness of the proposed method is demonstrated on nonadiabatic simulations in the cubic Jahn–Teller model of nitrogen trioxide and in the induced Renner–Teller model of hydrogen cyanide. We find that, depending on the system, initial state, and employed quasidiabatization scheme, neglecting the residual couplings can result in wrong dynamics. In contrast, simulations with the exact quasidiabatic Hamiltonian, which contains the residual couplings, always yield accurate results.
Measurement of ion displacement via RF power variation for excess micromotion compensation
Authors: Saito Ryoichi , Saito Kota , Mukaiyama Takashi
Published: March 2021

We demonstrate a method of micromotion minimization of a trapped ion in a linear Paul trap based on the precision measurement of the ion trapping position displacement due to a stray electric field in the radial plane by ion fluorescence imaging. The amount of displacement in the radial plane is proportional to the strength of a stray electric field. Therefore, we evaluated the micromotion compensation condition by measuring the ion displacements from the ion equilibrium position using two different radial trap frequencies with various combinations of the compensation voltage. The residual electric field uncertainty of this technique reached a few volts per meter. This compensation technique does not depend on the orientation of the incident cooling laser or the detuning and imaging direction. Therefore, this method is suitable for a planar ion trap, a stylus ion trap, which limits the propagation angle of lasers, or miniaturized ion trap systems for sensing and metrological applications.