bluuebunny/crossref_metadata_2025 huggingface dataset:
Balance of the steric hindrance and solubility of alkoxy ligands for ultrahigh-activity molybdenum-based butadiene coordination polymerization
Authors: Xie Tinghao , Tang Jian , Geng Jieting , Wang Xiaotong , Hua Jing
Published: March 2022

Multiple chlorine atoms are replaced by low alkoxy blocking ligands, so that the molybdenum-based catalyst is evenly dispersed, and the polymerization activity is increased while ensuring stable 1,2-selectivity.
Facile conversion of ammonia to a nitride in a rhenium system that cleaves dinitrogen
Authors: Connor Gannon P. , Delony Daniel , Weber Jeremy E. , Mercado Brandon Q. , Curley Julia B. , Schneider Sven , Mayer James M. , Holland Patrick L.
Published: March 2022

Rhenium–PNP complexes split N2 to nitrides, but the nitrides do not give ammonia. Here, the thermodynamics of the hypothetical N–H bond forming steps are evaluated through the reverse reaction, showing that the first H addition is the bottleneck.
Can a Wanzlick-like equilibrium exist between dicoordinate borylenes and diborenes?
Authors: Fantuzzi Felipe , Jiao Yinchun , Dewhurst Rian D. , Weinhold Frank , Braunschweig Holger , Engels Bernd
Published: March 2022

The ground-state multiplicity of dicoordinate borylenes, which dictates their reactivity, is tuned by the nature of the stabilising carbene ligand.
Unique behaviour of the α-helix in bending deformation
Authors: Kim Dong-in , Han Seong-jae , Lim Yong-beom
Published: March 2022

Bending of α-helices using cyclic peptides enables the determination of the maximum allowable curvature for α-helix. This study shows that the maximally bent α-helix is more than 10 times more highly curved than α-helices found in natural proteins.
Confined synthesis of condensed π-conjugation C-PAN/MS-CN nanotubes for efficient photocatalytic H2 evolution
Authors: He Fang , Wang Meng , Shi Siyi , Hou Yaru , Lai Meiyi , Wang Zhenxing , Peng Shaoqin , Li Yuexiang
Published: March 2022

Condensed π-conjugation C-PAN/MS-CN nanotubes were obtained through the facile polyacrylonitrile (PAN)-confined molten salt (MS) thermal condensation of melamine.
Bimodal photocatalytic behaviour of a zinc β-diketiminate: application to trifluoromethylation reactions
Authors: Singh Kirti , Singh Rahul , Hazari Arijit Singha , Adhikari Debashis
Published: March 2022

A zinc β-diketiminate molecule exhibits a wide excited-state redox window and trifluoromethylates a set of arenes/heteroarenes under visible light photoredox conditions.
Potential application of metallacarboranes as an internal reference: an electrochemical comparative study to ferrocene
Authors: Xavier Jewel Ann Maria , Viñas Clara , Lorenzo Encarnación , García-Mendiola Tania , Teixidor Francesc
Published: March 2022

Metallacarboranes are electrochemical analogs to ferrocene. Here the potential advent of metallacarboranes as internal reference systems is studied in various electrochemical conditions and aqueous and organic solvents with no need for derivatization.
An adenosine triphosphate-responsive metal–organic framework decorated with palladium nanosheets for synergistic tri-modal therapy
Authors: Yao Lijia , Cao Wenqian , Cui Yuanjing , Qian Guodong
Published: March 2022

A palladium nanosheet-incorporated metal–organic framework MIL-101-NH2 (MIL@Pd) encapsulating doxorubicin hydrochloride has been designed and exhibits synergistic chemo/chemodynamic/photothermal therapeutic properties.
The influence of l-aspartic acid on calcium carbonate nucleation and growth revealed by in situ liquid phase TEM
Authors: Longuinho Mariana M. , Ramnarain Vinavadini , Ortiz Peña Nathaly , Ihiawakrim Dris , Soria-Martínez Rubén , Farina Marcos , Ersen Ovidiu , Rossi André L.
Published: March 2022

The l-Asp has a modulator function during CaCO3 crystallization by interaction with free calcium through coordinated bonds, forming vesicle-like structures during interaction CaCO3 nuclei.
Design and synthesis of coordination polymers with Cu(ii) and heterocyclic N-oxides
Authors: Sokolov Andrey V. , Vologzhanina Anna V. , Sudakova Tatyana V. , Popova Yulia V. , Alexandrov Eugeny V.
Published: March 2022

Topological analysis of all known heterocyclic N-oxides with Cu(i,ii) cations was used in the design of five new compounds. The dispersion of the crystals with 2D layers into nanoparticles was observed and correlated to structural interactions.
Prospects of nano-carbons as emerging catalysts for enzyme-mimetic applications
Authors: Dhiman Nisha , Ghosh Somnath , Mishra Yogendra Kumar , Tripathi Kumud Malika
Published: March 2022

A strategy of using nano-carbons to mimic the catalytic behaviour of enzymes is put forward.
Formation of sandwich and multidecker complexes between O2 and alkali/alkaline earth metals: a DFT study
Authors: Barman Kabery , Deka Bhabesh Ch. , Purkayastha Siddhartha Kr. , Bhattacharyya Pradip Kr.
Published: March 2022

The feasibility of the formation of sandwich and multidecker complexes between O2 molecules and alkali/alkaline earth metals has been analyzed in the light of density functional theory (DFT).
Measurement of enthalpies and entropies of activation as a function of pairwise distance for the pairwise relative diffusion of SrI2 in water over lengthscales from 6 Å to 40 Å
Authors: Rubinson Kenneth A.
Published: March 2022

The activation energy for the diffusion of ions relative to one another as a function of their spacing can be determined from the temperature dependence of coherent quasi-elastic neutron scattering. It is lower than that for pure D2O self diffusion.
Durable and transparent super anti-wetting coatings with excellent liquid repellency and anti-fouling performance based on fluorinated polysiloxane
Authors: Dong Wenrui , Li Bucheng , Wei Jinfei , Liang Weidong , Zhang Junping
Published: March 2022

Fluorinated polysiloxane based super anti-wetting coatings are prepared, which show high durability, high transparency and excellent liquid repellency and anti-fouling performance.
Spatially isolated neutral excitons via clusters on trilayer MoS2
Authors: Park Cheolmin , Ahn Seonghun , Cha Jun-Hwe , Hong Woonggi , Jin Hyeok Jun , Yang Sang Yoon , Cho Yong-Hoon , Choi Sung-Yool
Published: March 2022

The spatially isolated environment reduces the trion binding energy and limits the Fermi energy, which increases the spectral weight of neutral excitons at a high excitation density.
Inducing large birefringence by enhancing asymmetric electron distribution of Y–O polyhedra
Authors: Gao Mengen , Bian Qiang , Wu Hongping , Yu Hongwei , Hu Zhanggui , Wang Jiyang , Wu Yicheng
Published: March 2022

In four Y-based borates, the Y–O groups have different spans of overlap population and the compounds exhibit various birefringence values, ranging from 0.038 to 0.103.
Correction: Recent advances in material design and reactor engineering for electrocatalytic ambient nitrogen fixation
Authors: Ali Tariq , Muhammad Niaz , Qian Yijun , Liu Sisi , Wang Sai , Wang Mengfan , Qian Tao , Yan Chenglin
Published: March 2022

Correction for ‘Recent advances in material design and reactor engineering for electrocatalytic ambient nitrogen fixation’ by Tariq Ali et al., Mater. Chem. Front., 2022, DOI: 10.1039/d1qm01620b.
Investigating student perceptions of transformational intent and classroom culture in organic chemistry courses
Authors: Bowen Ryan S. , Flaherty Aishling A. , Cooper Melanie M.
Published: March 2022

Within chemistry education, there are various curricular and pedagogical approaches that aim to improve teaching and learning in chemistry. Efforts to characterize these transformations have primarily focused on student reasoning and performance, and little work has been done to explore student perceptions of curricular and pedagogical transformations and whether these perceptions align with the transformational intent. To complement our previous work on the Organic Chemistry, Life, the Universe, and Everything (OCLUE) curriculum, we developed this exploratory study to determine if students had perceived the goals of the transformation. As in our previous research on OCLUE, we compared perceptions between OCLUE and a more traditional organic chemistry course. Using inductive and deductive qualitative methodologies, we analyzed student responses to three open-eneded questions focused on how students perceived they were expected to think, what they found most difficult, and how they perceived they were assessed. The findings were classified into three superodinate themes: one where students perceived they were expected to learn things as rote knowledge, such as memorization (“Rote Knowledge”), another where students perceived they were expected to use their knowledge (“Use of Knowledge”), and responses that used vague, generalized language, were uninformative, or did not address the questions asked (“Other”). Students in these two courses responded very differently to the open-ended questions with students in OCLUE being more likely to perceive they were expected to use their knowledge, while students in the traditional course reported rote learning or memorization more frequently. As the findings evolved, our interpretations and discussions were influenced by sociocultural perspectives and other cultural frameworks. We believe this approach can provide meaningful insights into transformational intent and certain features of classroom cultures.
Insulin and cancer: a tangled web
Authors: Leitner Brooks P. , Siebel Stephan , Akingbesote Ngozi D. , Zhang Xinyi , Perry Rachel J.
Published: March 2022

For a century, since the pioneering work of Otto Warburg, the interwoven relationship between metabolism and cancer has been appreciated. More recently, with obesity rates rising in the U.S. and worldwide, epidemiologic evidence has supported a link between obesity and cancer. A substantial body of work seeks to mechanistically unpack the association between obesity, altered metabolism, and cancer. Without question, these relationships are multifactorial and cannot be distilled to a single obesity- and metabolism-altering hormone, substrate, or factor. However, it is important to understand the hormone-specific associations between metabolism and cancer. Here, we review the links between obesity, metabolic dysregulation, insulin, and cancer, with an emphasis on current investigational metabolic adjuncts to standard-of-care cancer treatment.
Programmed cell death: the pathways to severe COVID-19?
Authors: Bader Stefanie M. , Cooney James P. , Pellegrini Marc , Doerflinger Marcel
Published: March 2022

Two years after the emergence of SARS-CoV-2, our understanding of COVID-19 disease pathogenesis is still incomplete. Despite unprecedented global collaborative scientific efforts and rapid vaccine development, an uneven vaccine roll-out and the emergence of novel variants of concern such as omicron underscore the critical importance of identifying the mechanisms that contribute to this disease. Overt inflammation and cell death have been proposed to be central drivers of severe pathology in COVID-19 patients and their pathways and molecular components therefore present promising targets for host-directed therapeutics. In our review, we summarize the current knowledge on the role and impact of diverse programmed cell death (PCD) pathways on COVID-19 disease. We dissect the complex connection of cell death and inflammatory signaling at the cellular and molecular level and identify a number of critical questions that remain to be addressed. We provide rationale for targeting of cell death as potential COVID-19 treatment and provide an overview of current therapeutics that could potentially enter clinical trials in the near future.
Hydrogen role in the valorization of integrated steelworks process off-gases through methane and methanol syntheses
Authors: Matino Ismael , Dettori Stefano , Zaccara Antonella , Petrucciani Alice , Iannino Vincenzo , Colla Valentina , Bampaou Michael , Panopoulos Kyriakos , Rechberger Katharina , Kolb Sebastian , Hauser Alexander , Wolf-Zöllner Philipp , Haag Stéphane , Kieberger Nina , Rompalski Przemyslaw
Published: March 2022

The valorization of integrated steelworks process off-gases as feedstock for synthesizing methane and methanol is in line with European Green Deal challenges. However, this target can be generally achieved only through process off-gases enrichment with hydrogen and use of cutting-edge syntheses reactors coupled to advanced control systems. These aspects are addressed in the RFCS project i3upgrade and the central role of hydrogen was evident from the first stages of the project. First stationary scenario analyses showed that the required hydrogen amount is significant and existing renewable hydrogen production technologies are not ready to satisfy the demand in an economic perspective. The poor availability of low-cost green hydrogen as one of the main barriers for producing methane and methanol from process off-gases is further highlighted in the application of an ad-hoc developed dispatch controller for managing hydrogen intensified syntheses in integrated steelworks. The dispatch controller considers both economic and environmental impacts in the cost function and, although significant environmental benefits are obtainable by exploiting process off-gases in the syntheses, the current hydrogen costs highly affect the dispatch controller decisions. This underlines the need for big scale green hydrogen production processes and dedicated green markets for hydrogen-intensive industries, which would ensure easy access to this fundamental gas paving the way for a C-lean and more sustainable steel production.
Traitement de la supraclusion : intérêt de l'individualisation des traitements
Authors: Haïm Frédéric
Published: March 2022

Une multitude de dispositifs médicaux ont été décrits pour le traitement de la supraclusion. Leur utilisation raisonnée doit procéder d'une démarche diagnostique intégrant à la fois; la localisation précise de la dysmorphose - supratopie du secteur antérieur maxillaire, mandibulaire ou mixte, infratopie des molaires, associée ou non à une anomalie squelettique du sens vertical – la prise en compte des préjudices avérés ou potentiels et la demande particulière du patient. La recherche du traitement le plus rapide, le moins onéreux, offrant le meilleur rapport « bénéfices / contraintes / risques » est l'objectif et la responsabilité du thérapeute.

Cette note clinique décrira deux situations très différentes ayant en commun la recherche de l'efficience et du meilleur compromis pour s'adapter à des situations spécifiques.
L’amplification à dérive de fréquence
Authors: Blanchot N. , Rouyer C.
Published: March 2022

La technique de l’amplification à dérive de fréquence a donné accès à la production d’impulsions lumineuses ultra-courtes, quelques femtosecondes, et ultrapuissantes, plusieurs dizaines de pétawatts, ouvrant le champ à de nombreuses applications. Nous fournissons ici quelques informations historiques et présentons les fondements de la technique.
Chemical Constituents of Ulmus minor subsp. minor Fruits Used in the Italian Phytoalimurgic Tradition and Their Anti-inflammatory Activity Evaluation
Authors: DʼAngiolo Michele , De Leo Marinella , Camangi Fabiano , Magliocca Giorgia , De Tommasi Nunziatina , Braca Alessandra , Marzocco Stefania
Published: March 2022

The phytochemical investigation of Ulmus minor subsp. minor samaras EtOAc and n-BuOH extracts is reported in this work for the first time, resulting in the isolation
and characterization of twenty compounds (1 – 20) including one new flavan-3-ol (1), one new trihydroxy fatty acid (2), and two glycosylated flavonoids
(6 – 7) whose NMR data are not available in the literature. Structure elucidation of the isolated compounds was obtained by 1D and 2D NMR and HRESIMS data. Prior to further
pharmacological investigations, the extracts (100 – 6.25 µg/mL) and compounds 1 – 12 (50 – 5 µM) were tested for their influence on viability of a murine macrophage cell line
(J774A.1). Subsequently, extracts and compounds that did not impede viability, were studied for their inhibitory effect on some mediators of inflammation in J774A.1 cells stimulated with
lipopolysaccharide of Escherichia coli (LPS). The NO release and the expression of iNOS and COX-2 were then evaluated and both extracts (50 – 6.25 µg/mL) and compounds (20 – 5 µM)
significantly inhibited NO release as well as iNOS and COX-2 expression in macrophages. These data highlight the anti-inflammatory properties of several isolated compounds from U.
minor samaras supporting their possible alimentary use.
Intracranial Hemorrhage following Spinal Surgery: A Systematic Review of a Rare Complication
Authors: Al-Saadi Tariq , Al-Kindi Yahya , Allawati Moosa , Al-Saadi Hatem
Published: March 2022

Introduction Intracranial hemorrhage (ICH) is a potentially severe complication of spinal surgeries. The occurrence of such complications causes deterioration of the patient's clinical status and delayed discharge from the hospital. Although no specific etiological factors were identified for this complication, but multiple risk factors might play role in its development, they include the use of anticoagulants, presence of uncontrolled hypertension, and perioperative patient positioning.

Aim A systematic review of the literature to investigate the prevalence of different types of intracranial hemorrhages in patients who underwent spinal surgeries.

Methods A literature review was conducted using multiple research databases. Data were extracted using multiple variables that were formulated incongruent with the study aim and then further analyzed.

Results A total of 79 studies were included in our analysis after applying the exclusion criteria and removing of repeated studies, 109 patients were identified where they were diagnosed with intracranial hemorrhage after spine surgery with a mean age of 54 years. The most common type of hemorrhage was cerebellar hemorrhage (56.0%) followed by SDH and intraparenchymal hemorrhage; 23.9 and 17.4%, respectively. The most common spine surgery was laminectomy (70.6%), followed by fixation and fusion (50.5%), excision of spinal lesions was done in 20.2% of the patient, and discectomy (14.7%).

Conclusion The data in this study showed that out of 112 patients with ICH, cerebellar hemorrhage was the most common type. ICH post–spine surgery is a rare complication and the real etiologies behind this complication are still unknown, cerebrospinal fluid drain and durotomy were suggested.
Peer reviewers’ dilemmas: a qualitative exploration of decisional conflict in the evaluation of grant applications in the medical humanities and social sciences
Authors: Vallée-Tourangeau Gaëlle , Wheelock Ana , Vandrevala Tushna , Harries Priscilla
Published: March 2022

Independent evaluations of grant applications by subject experts are an important part of the peer-review system. However, little is known about the real-time experiences of peer reviewers or experts who perform reviews of a grant application independently. This study sought to gain insight into this stage of the grant evaluation process by observing how experts conduct an independent review in near real time. Using the think aloud approach and Critical Decision Method of interviewing, in-depth interviews were conducted with 16 peer reviewers from a range of roles and disciplines within the medical humanities and social sciences. Participants were asked to think aloud while reviewing applications to different grant schemes from a single prestigious funder. The analysis shows reviewers encountered five dilemmas during the evaluation process. These dilemmas were related to whether or not one should (1) accept an invitation to review, (2) rely exclusively on the information presented in the application, (3) pay attention to institutional prestige, (4) offer comments about aspects that are not directly related to academics’ area of expertise, and (5) to take risks and overlook shortcomings rather than err on the side of caution. In order to decide on the appropriate course of action, reviewers often engaged in a series of deliberations and trade-offs—varying in length and complexity. However, their interpretation of what was ‘right’ was influenced by their values, preferences and experiences, but also by relevant norms and their understanding of the funder’s guidelines and priorities. As a result, the way reviewers approached the identified dilemmas was idiosyncratic and sometimes diametrically opposed to other reviewers’ views, which could lead to variation in peer-review outcomes. The dilemmas we have uncovered suggest that peer reviewers engage in thoughtful considerations during the peer-review process. We should, therefore, be wary of reducing the absence of consensus as resulting from biased, instinctive thinking. Rather, these findings highlight the diversity of values, priorities and habits and ways of working each reviewer brings to the fore when reviewing the applicants and their project proposals and call for further reflection on, and study of, this “invisible work” to better understand and continue to improve the peer-reviewing process.
Nucleation sites of expanded stacking faults detected by in operando x-ray topography analysis to design epitaxial layers for bipolar-degradation-free SiC MOSFETs
Authors: Konishi Kumiko , Fujita Ryusei , Kobayashi Keisuke , Yoneyama Akio , Ishiji Kotaro , Okino Hiroyuki , Shima Akio , Ujihara Toru
Published: March 2022

We investigated the nucleation sites of expanded single Shockley-type stacking faults (1SSFs) in a silicon carbide (SiC) metal–oxide–semiconductor field effect transistor (MOSFET) and demonstrated epitaxial layers designed for bipolar-degradation-free SiC MOSFETs. Since the sufficient hole density just below the basal plane dislocation (BPD)-threading edge dislocation (TED) conversion points induces 1SSF expansion, we derived the dependence of the nucleation depth on the applied current condition from the BPD-TED conversion points of 1SSFs. We first simulated and determined the three-step current conditions applied to a body diode in a SiC MOSFET so that a sufficient amount of holes would be supplied to the drift layer, to the buffer layer, and inside the substrate in the SiC MOSFET. An in operando x-ray topography analysis was conducted with the determined conditions for dynamically visualizing 1SSF expansion motions, and 1SSFs expanded at different forward current densities were successfully extracted. The depths of the BPD-TED conversion points of the extracted 1SSFs were analyzed, and it was experimentally clarified that these depths, i.e., the nucleation sites of expanded 1SSFs, became deeper with forward current densities. The bipolar degradation characteristics of SiC MOSFETs were evaluated as a function of the forward current density, and the validity of the simulation model was verified by experimental results. We also confirmed that bipolar degradation can be suppressed to some extent by using a substrate with a low BPD density, and SiC MOSFETs with a high-nitrogen-concentration epitaxial layer showed high reliability under bipolar operation. Depending on the application of SiC MOSFETs, the epitaxial layers should be designed to prevent the hole density inside the substrate from exceeding the threshold for 1SSF expansion.
Deep reinforcement learning based synthetic jet control on disturbed flow over airfoil
Authors: Wang Yi-Zhe , Mei Yu-Fei , Aubry Nadine , Chen Zhihua , Wu Peng , Wu Wei-Tao
Published: March 2022

This paper applies deep reinforcement learning (DRL) on the synthetic jet control of flows over an NACA (National Advisory Committee for Aeronautics) 0012 airfoil under weak turbulent condition. Based on the proximal policy optimization method, the appropriate strategy for controlling the mass rate of a synthetic jet is successfully obtained at Re=3000. The effectiveness of the DRL based active flow control (AFC) method is first demonstrated by studying the problem with constant inlet velocity, where a remarkable drag reduction of 27.0% and lift enhancement of 27.7% are achieved, accompanied by an elimination of vortex shedding. Then, the complexity of the problem is increased by changing the inlet velocity condition and reward function of the DRL algorithm. In particular, the inlet velocity conditions pulsating at two different frequencies and their combination are further applied, where the airfoil wake becomes more difficult to suppress dynamically and precisely; and the reward function additionally contains the goal of saving the energy consumed by the synergetic jets. After training, the DRL agent still has the ability to find a proper control strategy, where significant drag reduction and lift stabilization are achieved, and the agent with considerable energy saving is able to save the energy consumption of the synergetic jets for 83%. The performance of the DRL based AFC proves the strong ability of DRL to deal with fluid dynamics problems usually showing high nonlinearity and also serves to encourage further investigations on DRL based AFC.
Low density of interface trap states and temperature dependence study of Ga2O3 Schottky barrier diode with p-NiOx termination
Authors: Yan Qinglong , Gong Hehe , Zhou Hong , Zhang Jincheng , Ye Jiandong , Liu Zhihong , Wang Chenlu , Zheng Xuefeng , Zhang Rong , Hao Yue
Published: March 2022

This work acquires a vertical β-Ga2O3 Schottky barrier diode (SBD) with the advanced termination structure of p-type NiOx and n-type β-Ga2O3 heterojunctions and coupled field plate structures to alleviate the crowding electric field. A Ga2O3 SBD delivers an average breakdown voltage of 1860 V and a specific on-resistance of 3.12 mΩ cm2, yielding a state-of-the-art direct-current Baliga's power figure of merit of 1.11 GW/cm2 at an anode area of 2.83 × 10−5 cm2. In addition, the Ga2O3 SBD with the same fabrication process at a large area of 1.21 × 10−2 cm2 also presents a high forward current of 7.13 A, a breakdown voltage of 1260 V, and a power figure-of-merit of 235 MW/cm2. According to dynamic pulse switching and capacitance-frequency characteristics, an optimized p-NiOx/Ga2O3 interface with a maximum trap density of 4.13 × 1010 eV−1 cm−2 is delivered. Moreover, based on the forward current-voltage measurement at various temperatures, the physics behind a forward conduction mechanism is illustrated. Ga2O3 SBDs with p-NiOx/n-Ga2O3 heterojunction termination, field plate, high power figure of merit, and high quality interface as well as suppressed resistance increase after dynamic pulse switching, verifying their great promise for future high power applications.
Selection of representative structures from large biomolecular ensembles
Authors: Voronin Arthur , Schug Alexander
Published: March 2022

Despite the incredible progress of experimental techniques, protein structure determination still remains a challenging task. Due to the rapid improvements of computer technology, simulations are often used to complement or interpret experimental data, particularly for sparse or low-resolution data. Many such in silico methods allow us to obtain highly accurate models of a protein structure either de novo or via refinement of a physical model with experimental restraints. One crucial question is how to select a representative member or ensemble out of the vast number of computationally generated structures. Here, we introduce such a method. As a representative task, we add co-evolutionary contact pairs as distance restraints to a physical force field and want to select a good characterization of the resulting native-like ensemble. To generate large ensembles, we run replica-exchange molecular dynamics (REMD) on five mid-sized test proteins and over a wide temperature range. High temperatures allow overcoming energetic barriers while low temperatures perform local searches of native-like conformations. The integrated bias is based on co-evolutionary contact pairs derived from a deep residual neural network to guide the simulation toward native-like conformations. We shortly compare and discuss the achieved model precision of contact-guided REMD for mid-sized proteins. Finally, we discuss four robust ensemble-selection algorithms in great detail, which are capable to extract the representative structure models with a high certainty. To assess the performance of the selection algorithms, we exemplarily mimic a “blind scenario,” i.e., where the target structure is unknown, and select a representative structural ensemble of native-like folds.
Temperature-induced potential barriers in piezoelectric semiconductor films through pyroelectric and thermoelastic couplings and their effects on currents
Authors: Qu Yilin , Jin Feng , Yang Jiashi
Published: March 2022

We study temperature effects in piezoelectric semiconductor thin films through pyroelectric and thermoelastic as well as piezoelectric couplings. Two-dimensional equations based on the macroscopic theory of piezoelectric semiconductors for extensional deformations of the films are used. A p-type ZnO film with an in-plane c-axis is analyzed. It is shown through a linear and theoretical analysis that a local temperature change produces a pair of a potential barrier and a well in the film. A nonlinear numerical analysis is then performed when a voltage is also applied, showing that the potential barrier blocks the in-plane motion of the holes and thus affects the current density distribution. The effects of various physical and geometric parameters are examined. The results obtained provide the theoretical foundation for thermally manipulating currents in piezoelectric semiconductor films for piezotronic applications.
A perspective on magnon spin Nernst effect in antiferromagnets
Authors: Zhang Hantao , Cheng Ran
Published: March 2022

Magnon excitations in antiferromagnetic materials and their physical implications have helped to facilitate the emergence of device concepts not presently available in ferromagnets. A unique characteristic of antiferromagnetic magnons is the coexistence of opposite spin polarization, which mimics the electron spin in a variety of transport phenomena. Among them, the most prominent spin-contrasting phenomenon is the magnon spin Nernst effect (SNE), which refers to the generation of a transverse pure magnon spin current through a longitudinal temperature gradient. We introduce selected recent progress in the study of magnon SNE in collinear antiferromagnets with focus on its underlying physical mechanism entailing profound topological features of magnon band structures. By reviewing how the magnon SNE has inspired and enriched the exploration of topological magnons, we offer our perspective on this emerging frontier that holds potential in future spintronic nano-technology.
Ultrafast disruptive probing: Simultaneously keeping track of tens of reaction pathways
Authors: Jochim Bethany , DeJesus Lindsey , Dantus Marcos
Published: March 2022

Ultrafast science depends on different implementations of the well-known pump–probe method. Here, we provide a formal description of ultrafast disruptive probing, a method in which the probe pulse disrupts a transient species that may be a metastable ion or a transient state of matter. Disruptive probing has the advantage of allowing for simultaneous tracking of the yield of tens of different processes. Our presentation includes a numerical model and experimental data on multiple products resulting from the strong-field ionization of two different molecules, partially deuterated methanol and norbornene. The correlated enhancement and depletion signals between all the different fragmentation channels offer comprehensive information on photochemical reaction pathways. In combination with ion imaging and/or coincidence momentum imaging or as complementary to atom-specific probing or ultrafast diffraction methods, disruptive probing is a particularly powerful tool for the study of strong-field laser–matter interactions.
Electronic phase transition, spin filtering effect, and spin Seebeck effect in 2D high-spin-polarized VSi2X4 (X = N, P, As)
Authors: Feng Yulin , Wang Zilong , Zuo Xi , Gao Guoying
Published: March 2022

Spin gapless semiconductors (SGSs) and bipolar magnetic semiconductors (BMSs) are highly desirable for advanced spintronic applications due to their unique electronic and magnetic properties. Being inspired by the recent synthesis of the 2D MA2X4 family with various electronic properties, including nontrivial topological properties, 2D ferromagnetism, Ising superconductivity, and robust valley polarization, we systematically studied the electron structure, magnetism, and spin transport properties for VSi2X4 (X = N, P, As) monolayers by the density functional theory combined with the nonequilibrium Green's function method. The results show that VSi2X4 monolayers are ferromagnetic type-II SGS and BMS with high Curie temperatures 230–250 K. The interesting electronic phase transitions of type-II-SGS-to-metal-to-type-I-SGS for VSi2P4 and BMS-to-type-I-SGS-to-type-II-SGS for VSi2As4 can be achieved by applying the biaxial strain. Furthermore, the VSi2P4 monolayer exhibits the bias-dependent spin filtering effect and the temperature-driven spin Seebeck effect. The high Curie temperature, the versatile strain-tuned electronic phase transitions, and the excellent spin transport characteristics make 2D VSi2X4 the promising candidate for spintronic applications and will stimulate intensive studies on this class of high-spin-polarized 2D systems.
Efficient and automated quantum chemical calculation of rovibrational nonresonant Raman spectra
Authors: Erfort Sebastian , Tschöpe Martin , Rauhut Guntram
Published: March 2022

An outline of a newly developed program for the simulation of rovibrational nonresonant Raman spectra is presented. This program is an extension of our recently developed code for rovibrational infrared spectra [Erfort et al., J. Chem Phys. 152, 244104 (2020)] and relies on vibrational wavefunctions from variational configuration interaction theory to allow for an almost fully automated calculation of such spectra in a pure ab initio fashion. Due to efficient contraction schemes, this program requires modest computational resources, and it can be controlled by only a few lines of input. As the required polarizability surfaces are also computed in an automated fashion, this implementation enables the routine application to small molecules. For demonstrating its capabilities, benchmark calculations for water H216O are compared to reference data, and spectra for the beryllium dihydride dimer, Be2H4 (D2h), are predicted. The inversion symmetry of the D2h systems lead to complementary infrared and Raman spectra, which are both needed for a comprehensive investigation of this system.
Damage to human remains attributed to scavenging by quolls (Marsupialia: Dasyuridae)
Authors: Peacock David E.
Published: March 2022

Australian quolls are known to scavenge, but little direct data support their propensity to scavenge a corpse. A review of 861 newspapers on the Australian newspaper digitisation website Trove found one hundred and eleven accounts from between 1831 and 1916 where the scavenging of a corpse was attributed partly or entirely to scavenging by quolls. In 105 cases, including the 1831 aboriginal spearing of Captain Thomas and the 1878 shooting of Sergeant Kennedy by the infamous Ned Kelly Gang, the cause of the disfigurement was assumed based on contemporary knowledge. However, an 1862 corpse near Sale (Vic) was observed by a police officer being scavenged by seven quolls, two quolls were seen feeding on an infant corpse in 1895 at Araluen (NSW) and ‘several’ in 1897 on an infant corpse at Middle Harbour (Sydney, NSW). Disfigurement of corpses (85% male) was reported as fast as within a few hours of death, with the most common disfigurement (36.5%) being loss of facial features. A regression found more accounts were at lower elevations (R² = 0.846). Results support the propensity of quolls to scavenge a corpse, appearing to be more likely in winter with loss of the person’s facial features.
A cross-sectional study of male and female kissing partners among men who have sex with men
Authors: Chow Eric P. F. , Phillips Tiffany R. , Tran Julien , Aung Ei T. , Maddaford Kate , Fairley Christopher K.
Published: March 2022

Background Kissing may be a risk factor for gonorrhoea. Past studies have focused on male kissing partners among men who have sex with men (MSM). This study aimed to examine the kissing practices of MSM who kiss male and female partners. Methods We conducted a cross-sectional survey at the Melbourne Sexual Health Centre (MSHC) between March and April 2019. Men attending the MSHC, aged ≥16 years who reported any sexual contact with another man in the previous 12 months were invited to participate in the survey. Data about the number of kissing-only (kissing without sex), kissing-with-sex, and sex-only (having sex without kissing) partners in the previous 3 months were collected. Men were asked to report the number of male and female partners separately. Results There were 357 MSM included in the survey. Most men (97.2%, n = 347) had kissed or had sex with another man, whereas 16.0% (n = 57) had kissed or had sex with a female partner in the previous 3 months. Of the 57 men, 26.3% (n = 15) had only kissed a female partner without having sex. The mean number of male partners for kissing-only was 5.5 (s.d. = 6.6), kissing-with-sex was 5.0 (s.d. = 6.6) and sex-only was 3.9 (s.d. = 4.3). The mean number of female partners for kissing-only was 4.2 (s.d. = 6.9), kissing-with-sex was 3.8 (s.d. = 4.9) and sex-only was 3.2 (s.d. = 3.4). Conclusion MSM not only kiss men in the absence of sex, but also kiss women in the absence of sex. Gonorrhoea could be transmitted between MSM and women via kissing in the absence of sex.
Biodiversity and infrastructure interact to drive tourism to and within Costa Rica
Authors: Echeverri Alejandra , Smith Jeffrey R. , MacArthur-Waltz Dylan , Lauck Katherine S. , Anderson Christopher B. , Monge Vargas Rafael , Alvarado Quesada Irene , Wood Spencer A. , Chaplin-Kramer Rebecca , Daily Gretchen C.
Published: March 2022

Significance

Tourism accounts for roughly 10% of global gross domestic product, with nature-based tourism its fastest-growing sector in the past 10 years. Nature-based tourism can theoretically contribute to local and sustainable development by creating attractive livelihoods that support biodiversity conservation, but whether tourists prefer to visit more biodiverse destinations is poorly understood. We examine this question in Costa Rica and find that more biodiverse places tend indeed to attract more tourists, especially where there is infrastructure that makes these places more accessible. Safeguarding terrestrial biodiversity is critical to preserving the substantial economic benefits that countries derive from tourism. Investments in both biodiversity conservation and infrastructure are needed to allow biodiverse countries to rely on tourism for their sustainable development.
The modal particle elicitation test
Authors: Reimer Laura
Published: March 2022

German modal particles (MPs) show semantic, pragmatic, and syntactic peculiarities which make them specifically interesting for research on language processing. However, so far, there are no tests available that reliably elicit MPs in order to study their production in different groups of speakers. This paper presents the Modal Particle Elicitation Test – MoPET. Based on simple contexts and black and white drawings, it is the first test that elicits a wide range of MPs by incorporating the semantic, pragmatic, and syntactic peculiarities of MPs. The goal of this paper is to evaluate whether the test reliably elicits MPs in adult German L1 speakers, in order to use it for research on different speakers (e.g., patients and L1/L2 learners) in the future. Results of a pilot study with 27 adult native speakers of German demonstrate that the test reliably elicits a wide range of nineteen different MPs and a wide range of different sentence types that are strongly interconnected with the use of MPs. Crucially, each of the twelve critical scenes of the test elicited at least one MP, and each participant produced at least one MP, which also makes the test suitable for diagnostic purposes.
Role of long-range correlations in high harmonic generation in disordered systems
Authors: Zeng Ai-Wu , Bian Xue-Bin
Published: March 2022

The mechanism of high harmonic generation (HHG) from condensed matter driven by ultrafast lasers is far from being understood due to the structural diversity and complexity. One of the long-standing open questions is the effect of random disorder in noncrystal HHG. In this work, we identify the critical role of correlations in disordered semiconductor systems and propose them as the criterion to classify the HHG processes. The HHG spectra can be classified into two different categories corresponding to different correlations: short-range correlation and long-range correlation (LRC). Thus correlations build up a solid relationship between the HHG emission and statistical characteristics of a disordered system. In particular, the HHG spectrum from the disordered system with LRC exhibits remarkable consistency with the spectrum from the periodic lattice, revealing that the LRC links HHG processes in disordered and periodic systems. Besides, the mobility edge induced by the long-range correlated disorder enables us to study the behavior of localized- and delocalized-state HHG in one system.
Nonlinear optical properties of spherical MoS2/TiO2 composite at visible wavelengths
Authors: Xiao Si , Xin Hao , Ma HaiMing , Wang Chang , Ma Ying , He Jun
Published: March 2022

Optical nonlinear absorption and refraction of spherical MoS2/TiO2 nanocomposites were measured using Z-scan and spatial self-phase modulation (SSPM) at different wavelengths. The linear absorption spectra showed that MoS2/TiO2 nanocomposite had obvious absorption at 500–700 nm, which was mainly attributed to the shape of MoS2 and demonstrated by the finite-difference time-domain method. For nonlinear absorption, MoS2/TiO2 composite showed enhanced two-photon absorption with high photon energy excitation (400 nm), and a tunable saturated single-photon absorption with low photon energy excitation (700 nm). For nonlinear refraction, it had no SSPM signal with short wavelength, but enhanced SSPM signal with long wavelength in visible band. These unconventional phenomena can be explained by the change of main absorber and the reversal of carriers transfer direction together.
Evidence of hybridization states at the donor/acceptor interface: case of m-MTDATA/PPT
Authors: Zhang Teng , Wang Tingting , Grazioli Cesare , Guarnaccio Ambra , Brumboiu Iulia Emilia , Johansson Fredrik O L , Beranová Klára , Coreno Marcello , de Simone Monica , Brena Barbara , Liu Liwei , Wang Yeliang , Puglia Carla
Published: March 2022

We performed a spectroscopic study on the m-MTDATA (donor) and PPT (acceptor) molecular vertical heterostructure. The electronic properties of the donor/acceptor interface have been comprehensively characterized by synchrotron radiation-based photoelectron spectroscopy and near-edge x-ray absorption fine structure. The spectroscopic results reveal the existence of new hybridization states in the original molecular energy gap, likely attributed to the interaction between the donor and the acceptor molecules at the interface. Such hybridized states can have a significant impact on the charge transport in organic electronic devices based on donor–acceptor molecules and can explain the increased efficiency of device using such molecules.
Making copper, silver and gold fullerene cages breathe
Authors: Zhao W , Jones R M , D’Agosta R , Baletto F
Published: March 2022

We show that optical properties change when the fullerene structures of Au32, Cu32 and Ag32 inflate and deflate. We first observe significant differences in the extinction spectra employing a classical approach based on the Green’s dyadic method. By means of real-time time-dependent density functional theory. We continue to calculate the optical spectrum (OP) via a δ-kick simulation, comparing results with the ground-state energetic property the HOMO–LUMO (HL) gap. Red-shift of the OP is expected as the fullerenes inflate, with only ±10% change in the size. As the fullerene breathes, a 0.8 eV shift in the first peak position could be observed in the gold nanoparticle. Ag has a smoother behaviour than both Au and Cu. We have also found changes in the optical spectra can not be directly interpreted as a result of changes in the HL gap.
The effect of near-surface electron trapping layer on the acetone sensing performance of black TiO2 capped with ZnO
Authors: Feng Yangchun , Yang Wangyang , Li Yufang , Shen Honglie
Published: March 2022

In recent years, high-performance acetone gas sensors have attracted great attention for their potential in noninvasive blood glucose monitoring. In this work, black TiO2 (B-TiO2) was introduced as an electron trapping layer between TiO2 and ZnO to form TiO2@B-TiO2@ZnO core–shell nanoparticles, through a simple and safe method. The acetone sensing performance of TiO2@B-TiO2@ZnO varied with the thickness of ZnO. Because of the electron trapping effect of the introduced B-TiO2 layer, the best performing sample exhibited a low optimal operating temperature of 275 °C and a high response of 49.25–50 ppm acetone. In addition, a low detection limit of 170 ppb was obtained. The pretty selectivity of the sample was also been proved. The mechanism of enhanced acetone response was explained by the energy band-based model of TiO2@B-TiO2@ZnO core–shell nanoparticle and depletion layer theory.
Germanium nanowire microbolometer
Authors: Bartmann M G , Sistani M , Luhmann N , Schmid S , Bertagnolli E , Lugstein A , Smoliner J
Published: March 2022

Near-infrared detection is widely used for nondestructive and non-contact inspections in various areas, including thermography, environmental and chemical analysis as well as food and medical diagnoses. Common room temperature bolometer-type infrared sensors are based on architectures in the μm range, limiting miniaturization for future highly integrated ‘More than Moore’ concepts. In this work, we present a first principle study on a highly scalable and CMOS compatible bolometer-type detector utilizing Ge nanowires as the thermal sensitive element. For this approach, we implemented the Ge nanowires on top of a low thermal conducting and highly absorptive membrane as a near infrared (IR) sensor element. We adopted a freestanding membrane coated with an impedance matched platinum absorber demonstrating wavelength independent absorptivity of 50% in the near to mid IR regime. The electrical characteristics of the device were measured depending on temperature and biasing conditions. A strong dependence of the resistance on the temperature was shown with a maximum temperature coefficient of resistance of −0.07 K−1 at T = 100 K. Heat transport simulations using COMSOL were used to optimize the responsivity and temporal response, which are in good agreement with the experimental results. Further, lock-in measurements were used to benchmark the bolometer device at room temperature with respect to detectivity and noise equivalent power. Finally, we demonstrated that by operating the bolometer with a network of parallel nanowires, both detectivity and noise equivalent power can be effectively improved.