bluuebunny/crossref_metadata_2025 huggingface dataset:
Sexual art on Roman lamps: analysis of provincial data
Authors: Vucetic Sanja
Published: May 2023

In the Roman world, lamps with replicated images of sex were in circulation from the late 1st c. BCE until the end of the 4th c. CE. This paper maps out key regional and chronological trends in the representation and consumption of these objects using data from 11 provincial sites. It demonstrates sustained sensitivity of replicated sexual disc-reliefs to distinctive regional styles of consumption and representation. It also shows that symplegmata disc-reliefs were interacting and changing over time, resulting in innovative imagery that produced new meanings in localized contexts. This is the first comparative systematic study of the styles of consumption and representation of replicated lamp iconography using statistical methods. As such, the paper contributes a novel methodological approach to Roman sexuality research and also advances our understanding of how Roman replicated sexual imagery came about, how it constructed meaning, and how it was consumed by different communities over time.
New Forecasting Tool Could Help Indian Farmers Plan Irrigation
Authors: Pardikar Rishika
Published: May 2023

Tropical weather is unpredictable, but a new tool could help farmers get a better grasp on it.
Whether Sudden Stratospheric Warming Effects Are Seen in the Midlatitude Thermosphere of the Opposite Hemisphere?
Authors: Mikhailov Andrey V. , Perrone Loredana
Published: May 2023

The reaction of midlatitude daytime foF2 and thermospheric parameters in two Hemispheres has been analyzed for a minor Arctic Sudden Stratospheric Warming (SSW) in January 2008, three major Arctic SSWs in January 2006, 2009, 2013, and a minor Antarctic SSW in September 2019. Arctic SSWs always result in a simultaneous foF2 depression observed at some stations in the Northern Hemisphere but not necessary in the opposite Hemisphere, that is, not all SSWs have global appearance. Thermospheric parameters retrieved from ionospheric observations in two Hemispheres manifest a dependence on the type of SSW (major/minor) and its magnitude. Pronounced thermospheric SSW effects in the opposite (Southern) Hemisphere may be expected only for strong major Arctic SSW events. Retrieved exospheric temperature does not manifest any visible reaction to SSWs both for major and minor SSW events. The duration of foF2 and atomic oxygen decrease related to SSW is 3–5 days in the vicinity of the SSW peak. Both observed neutral gas density and retrieved thermospheric parameters do not manifest a significant difference comparing western and eastern regions of North America during the minor Antarctic SSW in September 2019. Therefore, the previously reported (80–100%) increase in TEC in the western region of North America was not related with variations of neutral composition and winds.
Observations of Fog‐Aerosol Interactions Over Central Greenland
Authors: Guy Heather , Brooks Ian M. , Turner David D. , Cox Christopher J. , Rowe Penny M. , Shupe Matthew D. , Walden Von P. , Neely Ryan R.
Published: May 2023

Supercooled fogs can have an important radiative impact at the surface of the Greenland Ice Sheet, but they are difficult to detect and our understanding of the factors that control their lifetime and radiative properties is limited by a lack of observations. This study demonstrates that spectrally resolved measurements of downwelling longwave radiation can be used to generate retrievals of fog microphysical properties (phase and particle effective radius) when the fog visible optical depth is greater than ∼0.25. For 12 cases of fog under otherwise clear skies between June and September 2019 at Summit Station in central Greenland, nine cases were mixed‐phase. The mean ice particle (optically‐equivalent sphere) effective radius was 24.0 ± 7.8 µm, and the mean liquid droplet effective radius was 14.0 ± 2.7 µm. These results, combined with measurements of aerosol particle number concentrations, provide evidence supporting the hypotheses that (a) low surface aerosol particle number concentrations can limit fog liquid water path, (b) fog can act to increase near‐surface aerosol particle number concentrations through enhanced mixing, and (c) multiple fog events in quiescent periods gradually deplete near‐surface aerosol particle number concentrations.
Association of hospitalization with structural brain alterations in patients with affective disorders over nine years
Authors: Förster Katharina , Grotegerd Dominik , Dohm Katharina , Lemke Hannah , Enneking Verena , Meinert Susanne , Redlich Ronny , Heindel Walter , Bauer Jochen , Kugel Harald , Suslow Thomas , Ohrmann Patricia , Carballedo Angela , O’Keane Veronica , Fagan Andrew , Doolin Kelly , McCarthy Hazel , Kanske Philipp , Frodl Thomas , Dannlowski Udo
Published: May 2023

Repeated hospitalizations are a characteristic of severe disease courses in patients with affective disorders (PAD). To elucidate how a hospitalization during a nine-year follow-up in PAD affects brain structure, a longitudinal case-control study (mean [SD] follow-up period 8.98 [2.20] years) was conducted using structural neuroimaging. We investigated PAD (N = 38) and healthy controls (N = 37) at two sites (University of Münster, Germany, Trinity College Dublin, Ireland). PAD were divided into two groups based on the experience of in-patient psychiatric treatment during follow-up. Since the Dublin-patients were outpatients at baseline, the re-hospitalization analysis was limited to the Münster site (N = 52). Voxel-based morphometry was employed to examine hippocampus, insula, dorsolateral prefrontal cortex and whole-brain gray matter in two models: (1) group (patients/controls)×time (baseline/follow-up) interaction; (2) group (hospitalized patients/not-hospitalized patients/controls)×time interaction. Patients lost significantly more whole-brain gray matter volume of superior temporal gyrus and temporal pole compared to HC (pFWE = 0.008). Patients hospitalized during follow-up lost significantly more insular volume than healthy controls (pFWE = 0.025) and more volume in their hippocampus compared to not-hospitalized patients (pFWE = 0.023), while patients without re-hospitalization did not differ from controls. These effects of hospitalization remained stable in a smaller sample excluding patients with bipolar disorder. PAD show gray matter volume decline in temporo-limbic regions over nine years. A hospitalization during follow-up comes with intensified gray matter volume decline in the insula and hippocampus. Since hospitalizations are a correlate of severity, this finding corroborates and extends the hypothesis that a severe course of disease has detrimental long-term effects on temporo-limbic brain structure in PAD.
Aviation carbon transfer and compensation of international routes in Africa from 2019 to 2021
Authors: Cui Qiang , Chen Bin
Published: May 2023

As an underdeveloped region, the aviation industry in Africa is developing rapidly, and its carbon emissions play an essential role in achieving carbon neutrality in the aviation industry in underdeveloped areas. However, the problem of carbon transfer caused by passenger flow on international routes has not been addressed, especially in Africa. This paper first calculates the CO2 emissions of African international routes from 2019 to 2021 based on the Modified Fuel Percentage Method (MFPM) and the ICAO standard methods. Then, we measure African routes’ carbon transfer and carbon compensation. The most carbon transfer routes between African countries and from countries outside Africa to African countries are from Ethiopia to Kenya and from Honduras to Ghana. Relatively poor countries bear a significant amount of carbon transfer.
Disaster management ontology- an ontological approach to disaster management automation
Authors: Shukla Deepika , Azad Hiteshwar Kumar , Abhishek Kumar , Shitharth S.
Published: May 2023

The geographical location of any region, as well as large-scale environmental changes caused by a variety of factors, invite a wide range of disasters. Floods, droughts, earthquakes, cyclones, landslides, tornadoes, and cloudbursts are all common natural disasters that destroy property and kill people. On average, 0.1% of the total deaths globally in the past decade have been due to natural disasters. The National Disaster Management Authority (NDMA), a branch of the Ministry of Home Affairs, plays an important role in disaster management in India by taking responsibility for risk mitigation, response, and recovery from all natural and man-made disasters. This article presents an ontology-based disaster management framework based on the NDMA’s responsibility matrix. This ontological base framework is named as Disaster Management Ontology (DMO). It aids in task distribution among necessary authorities at various stages of a disaster, as well as a knowledge-driven decision support system for financial assistance to victims. In the proposed DMO, ontology has been used to integrate knowledge as well as a working platform for reasoners, and the Decision Support System (DSS) ruleset is written in Semantic Web Rule Language (SWRL), which is based on the First Order Logic (FOL) concept. In addition, OntoGraph, a class view of taxonomy, is used to make taxonomy more interactive for users.
Solubility measurement and modeling of hydroxychloroquine sulfate (antimalarial medication) in supercritical carbon dioxide
Authors: Sodeifian Gholamhossein , Garlapati Chandrasekhar , Arbab Nooshabadi Maryam , Razmimanesh Fariba , Tabibzadeh Amirmuhammad
Published: May 2023

A supercritical fluid, such as supercritical carbon dioxide (scCO2) is increasingly used for the micronization of pharmaceuticals in the recent past. The role of scCO2 as a green solvent in supercritical fluid (SCF) process is decided by the solubility information of the pharmaceutical compound in scCO2. The commonly used SCF processes are the rapid expansion of supercritical solution (RESS) and supercritical antisolvent precipitation (SAS). To implement micronization process, solubility of pharmaceuticals in scCO2 is required. Present study is aimed at both measuring and modeling of solubilities of hydroxychloroquine sulfate (HCQS) in scCO2. Experiments were conducted at various conditions (P = 12 to 27 MPa and T = 308 to 338 K), for the first time. The measured solubilities were found to be ranging between (0.0304 × 10–4 and 0.1459 × 10–4) at 308 K, (0.0627 × 10–4 and 0.3158 × 10–4) at 318 K, (0.0982 × 10–4 and 0.4351 × 10–4) at 328 K, (0.1398 × 10–4 and 0.5515 × 10–4) at 338 K. To expand the usage of the data, various models were tested. For the modelling task existing models (Chrastil, reformulated Chrastil, Méndez-Santiago and Teja (MST), Bartle et al., Reddy-Garlapati, Sodeifian et al., models) and new set of solvate complex models were considered. Among the all models investigated Reddy-Garlapati and new solvate complex models are able to fit the data with the least error. Finally, the total and solvation enthalpies of HCQS in scCO2 were calculated with the help of model constants obtained from Chrastil, reformulated Chrastil and Bartle et al., models.
Cognitive exertion affects the appraisal of one’s own and other people’s pain
Authors: Riontino Laura , Fournier Raphaël , Lapteva Alexandra , Silvestrini Nicolas , Schwartz Sophie , Corradi-Dell’Acqua Corrado
Published: May 2023

Correctly evaluating others’ pain is a crucial prosocial ability. In both clinical and private settings, caregivers assess their other people’s pain, sometimes under the effect of poor sleep and high workload and fatigue. However, the effect played by such cognitive strain in the appraisal of others’ pain remains unclear. Fifty participants underwent one of two demanding tasks, involving either working memory (Experiment 1: N-Back task) or cognitive interference (Experiment 2: Stroop task). After each task, participants were exposed to painful laser stimulations at three intensity levels (low, medium, high), or video-clips of patients experiencing three intensity levels of pain (low, medium, high). Participants rated the intensity of each pain event on a visual analogue scale. We found that the two tasks influenced rating of both one’s own and others’ pain, by decreasing the sensitivity to medium and high events. This was observed either when comparing the demanding condition to a control (Stroop), or when modelling linearly the difficulty/performance of each depleting task (N-Back). We provide converging evidence that cognitive exertion affects the subsequent appraisal of one’s own and likewise others’ pain.
Modeling and simulation of flotation reagents system in anionic reverse iron oxide flotation at different temperatures
Authors: Hou Ying , Sobhy Ahmed
Published: May 2023

Removal of quartz from iron ore was accomplished industrially via an anionic reverse flotation technique. However, in that kind of flotation, the interaction of the flotation reagents with the components of the feed sample makes the flotation a complicated system. Thus, the selection and optimization of regent dosages at various temperatures were performed using a uniform experimental design to estimate the optimum separation efficiency. Besides, the produced data as well as the reagent system were mathematically modeled at different flotation temperatures, and the graphical user interface GUI of MATLAB was conducted. The advantage of this procedure is that the user interface displayed in real-time can be conducted by adjusting the temperature at different values to automatically control the reagent system, besides predicting the concentrate yield, total iron grade, and total iron recovery.
Generation of CRISPR-Cas9-mediated knockin mutant models in mice and MEFs for studies of polymorphism in clock genes
Authors: Lee Kwangjun , Lee Choogon
Published: May 2023

The creation of mutant mice has been invaluable for advancing biomedical science, but is too time- and resource-intensive for investigating the full range of mutations and polymorphisms. Cell culture models are therefore an invaluable complement to mouse models, especially for cell-autonomous pathways like the circadian clock. In this study, we quantitatively assessed the use of CRISPR to create cell models in mouse embryonic fibroblasts (MEFs) as compared to mouse models. We generated two point mutations in the clock genes Per1 and Per2 in mice and in MEFs using the same sgRNAs and repair templates for HDR and quantified the frequency of the mutations by digital PCR. The frequency was about an order of magnitude higher in mouse zygotes compared to that in MEFs. However, the mutation frequency in MEFs was still high enough for clonal isolation by simple screening of a few dozen individual cells. The Per mutant cells that we generated provide important new insights into the role of the PAS domain in regulating PER phosphorylation, a key aspect of the circadian clock mechanism. Quantification of the mutation frequency in bulk MEF populations provides a valuable basis for optimizing CRISPR protocols and time/resource planning for generating cell models for further studies.
Optimal strategy of the simultaneous dice game Pig for multiplayers: when reinforcement learning meets game theory
Authors: Zhu Tian , Ma Merry , Chen Lu , Liu Zhenhua
Published: May 2023

In this work, we focus on using reinforcement learning and game theory to solve for the optimal strategies for the dice game Pig, in a novel simultaneous playing setting. First, we derived analytically the optimal strategy for the 2-player simultaneous game using dynamic programming, mixed-strategy Nash equilibrium. At the same time, we proposed a new Stackelberg value iteration framework to approximate the near-optimal pure strategy. Next, we developed the corresponding optimal strategy for the multiplayer independent strategy game numerically. Finally, we presented the Nash equilibrium for simultaneous Pig game with infinite number of players. To help promote the learning of and interest in reinforcement learning, game theory and statistics, we have further implemented a website where users can play both the sequential and simultaneous Pig game against the optimal strategies derived in this work.
Feeding hempseed cake alters the bovine gut, respiratory and reproductive microbiota
Authors: Winders Thomas M. , Holman Devin B. , Schmidt Kaycie N. , Luecke Sarah M. , Smith David J. , Neville Bryan W. , Dahlen Carl R. , Swanson Kendall C. , Amat Samat
Published: May 2023

A growing number of studies have investigated the feasibility of utilizing hemp by-products as livestock feedstuffs; however, their impact on livestock microbiomes remains unexplored. Here, we evaluated the effects of feeding hempseed cake on the gastrointestinal, respiratory, and reproductive microbiota in beef heifers. Angus-crossbred heifers (19-months old, initial body weight = 494 ± 10 kg [SE]) were fed a corn-based finishing diet containing 20% hempseed cake as a substitute for 20% corn dried distillers’ grains with solubles (DM basis; Control; n = 16/group) for 111 days until slaughter. Ruminal fluid and deep nasopharyngeal swabs (days 0, 7, 42, 70 and 98), and vaginal and uterine swabs (at slaughter) were collected, and the microbiota assessed using 16S rRNA gene sequencing. Diet affected the community structure of the ruminal (d 7−98; 0.06 ≤ R2 ≤ 0.12; P < 0.05), nasopharyngeal (d 98; R2 = 0.18; P < 0.001), and vaginal (R2 = 0.06; P < 0.01) microbiota. Heifers fed hempseed cake had increased microbial diversity in the rumen, reduced microbial richness in the vagina, and greater microbial diversity and richness in the uterus. In addition to the distinct microbial communities in the rumen, nasopharynx, vagina and uterus, we identified 28 core taxa that were shared (≥ 60% of all samples) across these sampling locations. Feeding hempseed cake appeared to alter the bovine gut, respiratory and reproductive microbiota. Our results suggest that future research aiming to evaluate the use of hemp by-products in livestock diet should consider their impact on animal microbiome and microbiome mediated animal health and reproductive efficiency. Our findings also highlight the need for research evaluating the impact of hemp-associated food and personal care products on the human microbiome.
Reconstructing the earliest known composite-tiled roofs from the Chinese Loess Plateau
Authors: Xu Yijing , Zhou Jing , Zhao Jianlong , Chen Guoke , Li Wen , Ma Mingzhi , Monteith Francesca , Liu Shengyu , Peng Minghao , Bevan Andrew , Zhang Hai
Published: May 2023

The origins of composite tiles, one of the oldest forms of roofing, are still unclear. This study is based on a set of over 5000 clay tile fragments excavated from a single context in the Qiaocun site on the Chinese Loess Plateau, dated to ~ 2400–2200 BCE (Early Longshan Period). By combining morphological measurement statistics, 3D modeling, computer-based simulations, and reference to historical and archaeological records, we reconstruct the earliest known composite-tile roofing techniques and demonstrate that tile production was under a low-level standardization, with manual control forming a key agent during the roofing process. The quantitative study of the composite roof tiles from Qiaocun was then placed in its archaeological context and compared with other sites on the Loess Plateau. It was found that tile-roofed buildings were, by necessity, community projects. Such structures served as nodes in larger social communication networks; additionally, their appearance was linked to intensified social complexity in public affairs during the Longshan Period. The invention of clay tiles was associated with the inception of thick rammed-earth walls which had sufficient strength to serve as load-bearing structures for heavy tiled roofs. The roof tiles excavated from Qiaocun site indicate that the Loess Plateau was a key center for the origin and spread of composite tiles and related roofing and construction methods, suggesting a Longshan–Western Zhou tradition of roofing techniques in East Asia.
AI for identifying social norm violation
Authors: Neuman Yair , Cohen Yochai
Published: May 2023

Identifying social norms and their violation is a challenge facing several projects in computational science. This paper presents a novel approach to identifying social norm violations. We used GPT-3, zero-shot classification, and automatic rule discovery to develop simple predictive models grounded in psychological knowledge. Tested on two massive datasets, the models present significant predictive performance and show that even complex social situations can be functionally analyzed through modern computational tools.
The cellular and immunological dynamics of early and transitional human milk
Authors: LeMaster Cas , Pierce Stephen H. , Geanes Eric S. , Khanal Santosh , Elliott Staci S. , Scott Allison B. , Louiselle Daniel A. , McLennan Rebecca , Maulik Devika , Lewis Tamorah , Pastinen Tomi , Bradley Todd
Published: May 2023

Human milk is essential for infant nutrition and immunity, providing protection against infections and other immune-mediated diseases during the lactation period and beyond in later childhood. Milk contains a broad range of bioactive factors such as nutrients, hormones, enzymes, immunoglobulins, growth factors, cytokines, and antimicrobial factors, as well as heterogeneous populations of maternal cells. The soluble and cellular components of milk are dynamic over time to meet the needs of the growing infant. In this study, we utilize systems-approaches to define and characterize 62 analytes of the soluble component, including immunoglobulin isotypes, as well as the cellular component of human milk during the first two weeks postpartum from 36 mothers. We identify soluble immune and growth factors that are dynamic over time and could be utilized to classify milk into different phenotypic groups. We identify 24 distinct populations of both epithelial and immune cells by single-cell transcriptome analysis of 128,016 human milk cells. We found that macrophage populations have shifting inflammatory profiles during the first two weeks of lactation. This analysis provides key insights into the soluble and cellular components of human milk and serves as a substantial resource for future studies of human milk.
Chemistry in Your Kitchen
Authors: Hartings Matthew
Published: May 2023

Whether you know it or not, you become a chemist any time you step into a kitchen. As you cook, you oversee intricate chemical transformations that would test even the most hardened of professional chemists. Focussing on how and why we cook different dishes the way we do, this book introduces basic chemistry through everyday foods and meal preparations. Through its unique meal-by-meal organisation, the book playfully explores the chemistry that turns our food into meals. Topics covered range from roasting coffee beans to scrambling eggs and gluten development in breads. The book features many experiments that you can try in your own kitchen, such as exploring the melting properties of cheese, retaining flavour when cooking and pairing wines with foods. Through molecular chemistry, biology, neuroscience, physics and agriculture, the author discusses various aspects of cooking and food preparation. This is a fascinating read for anyone interested in the science behind cooking.
Monoclonal Antibodies: A Revolution in the Transformation of Healthcare
Authors: Marks Lara V.
Published: May 2023

Six out of ten of the top-selling drugs today are monoclonal antibodies (Mabs). This chapter outlines what Mabs are, where they came from and how they are used in medicine. Often overshadowed by other biotechnological tools, such as genetic engineering, Mabs are intrinsic components of everyday healthcare. Not only are they used for drugs, they are a critical tool in the laboratory for investigating the pathology of disease and a major component of a wide variety of diagnostics.
Bonds and Intermolecular Interactions – The Return of Cohesion to Chemistry
Authors: Shaik Sason
Published: May 2023

This chapter is a very brief historical tale of the evolution of the concept of “cohesion” in chemistry. This is done by overviewing the emergence of the bond concept that glues atoms into molecules, and of the intermolecular interactions that assemble molecules into larger aggregates of matter. By reviewing some novel bonding motifs and new aspects of intermolecular interactions, the chapter shows that the field of cohesion in chemistry is vibrant, exciting, and is teeming with problems awaiting solution. The imaging of bonds, bond breaking and remaking, and putatively of hydrogen bonds and maybe also of halogen bonds, in the future, mark the excitement of the community to probe these abstract concepts by experimental means. It is bonding time in chemistry!
On Topological Atoms and Bonds
Authors: Popelier Paul L. A.
Published: May 2023

Here we explain elements of the Quantum Theory of Atoms in Molecules (QTAIM) to the novice, both student and interested research professional. In conceptual theoretical chemistry, QTAIM is the first approach to make extensive use the language of dynamical systems, as applied to the electron density, calculated or measured. However, QTAIM is part of a wider methodology called Quantum Chemical Topology (QCT), which houses about ten subfields. In order to enhance the didactic value of this chapter, it is written as a question-answer sequence. This contribution unfolds a “stream of consciousness” highlighting conceptual, mathematical, visual and philosophical aspects of the topological partitioning method, which is ultimately called QCT.
Molecular Beam and Spectroscopic Techniques: Towards Fundamental Understanding of Intermolecular Interactions/Bonds
Authors: Priya Gnanasekar Sharon , Arunan Elangannan
Published: May 2023

This chapter focuses on microwave and infrared spectroscopic investigations on molecular complexes formed in a supersonic beam, typically at 3 K. These complexes are bound by intermolecular forces that were historically classified as ‘van der Waals forces’ and ‘hydrogen bonding’. As these complexes are investigated at very low T and P, isolated from solvent or lattice effects, intermolecular interactions can be accurately probed. For this same reason, what is learned from molecular complexes in the gas phase may not be directly relevant to the condensed phase, a solution or a crystal. However, comparison of the structure of molecular complexes with that found in the condensed phase has helped in enhancing our fundamental understanding of intermolecular forces. We discuss two specific examples, the phenylacetylene–water complex and 1,2-ethanediol or ethylene glycol, and show how the combination of various spectroscopic and theoretical techniques have been applied over the last decade to unravel the intricacies of inter/intramolecular hydrogen bonds. Intermolecular bonds, involving other elements in the periodic table, in particular, halogen and carbon, are discussed as well. Recent spectroscopic confirmation of a pnicogen bond and nπ* interaction are also pointed out.
Hydrogen Bonds and Halogen Bonds – A Comparative Study
Authors: Grabowski Sławomir J.
Published: May 2023

The halogen and hydrogen bonds are analyzed and compared. These interactions may be classified as σ-hole bonds steered by electrostatic forces since the arrangement of the units forming complexes or greater aggregates is determined by the distribution of electrostatic potential at the molecular surfaces. However, for both interactions the effects connected with the electron charge density shifts as a result of complexation are also pronounced. Numerous common properties for the A–H⋯B hydrogen bond, HB, and the A–X⋯B (X is the halogen atom) halogen bond, XB, may be exhibited; the directionality of those interactions, the increase of the positive charge of H and X atoms after the formation of the bond; the simultaneous decrease of the H or X-atom volume and the increase of the negative charge of A-atom. In general, both interactions are ruled by the same mechanisms; hyperconjugation and the rehybridization process. There are also distinct properties of hydrogen and halogen bonds that partly result from the differences in the volumes of H and X-atoms. The most important is that the halogen atoms may act at the same time as the Lewis acid and as a Lewis base but an H-atom possesses one of these properties – it may act as the Lewis acid centre in hydrogen bonds or the Lewis base in hydride bonds. The theoretical results on HBs and XBs in this chapter are supported by numerous experimental results – mostly examples of crystal structures.
Intramolecular Beryllium Bonds. Further Insights into Resonance Assistance Phenomena
Authors: Brea O. , Alkorta I. , Corral I. , Mó O. , Yáñez M. , Elguero J.
Published: May 2023

Beryllium bonds are acid–base closed-shell interactions in which the Lewis acid is a BeXY derivative. These molecular linkers share common characteristics with hydrogen bonds (HBs), though they produce strong distortions of the electron density distribution of the Lewis base participating in the interaction. The characteristics of intramolecular beryllium bonds (IMBeBs) in which a basic site interacts with a BeH group of the same molecule have been analyzed through DFT and high-level ab initio calculations. IMBeBs are stronger than intramolecular HBs in analogous environments, and also stronger in unsaturated compounds. However, this larger strength does not arise from resonance assisted phenomena, but from a larger basicity of the basic site and a larger Lewis acidity of the BeH group when belonging to an unsaturated moiety. Hence, it is the high strength of the beryllium bond that triggers an enhancement of the resonance within the system, and not the resonance stabilization of the system that renders the IMBeB stronger. The dimerization of malonaldehyde-like structures is also analyzed. These dimers are stabilized by Be–H–Be bonds similar to the ones responsible for the stability of diborane. The substitution of H by halogen atoms, alkyl and phenyl groups in these bridges is also investigated.
Revealing the Intermolecular Bonds in Molecular Crystals Through Charge Density Methods
Authors: Gatti C. , Forni A.
Published: May 2023

This chapter is focused on the visible features associated with intermolecular interactions, in particular in crystals, which may be revealed, in the position space, through electron-density-based descriptors. Being defined in terms of a quantum observable, these interpretive tools may be applied, on the same ground, to both the ab initio and experimentally derived electron densities (EDs), thereby ensuring one of the best possible unbiased comparisons between experiment and theory. The chapter reviews how the ED is reconstructed from the X-ray data and illustrates a number of electron-density-based methods able to reveal intermolecular interactions in molecular crystals, such as those applying the Quantum Theory of Atoms in Molecules (QTAIM), the Source Function and the Reduced Density Gradient descriptors. Several applications are then illustrated, including a discussion on σ- and π-hole interactions where the charge density view seems to offer an interesting unifying scenario, along with examples of the use of QTAIM to reveal and quantify a number of subtle and challenging crystal field effects in molecular crystals. The chapter concludes by showing how the Source Function tool characterizes the diverse nature of hydrogen bonded interactions in terms of more or less localized atomic sources and the capability of the Reduced Density Gradient approach, in synergy, but sometimes also in (apparent) contrast, with the QTAIM description, to detect and classify non covalent interactions in molecular crystals.
DNA–Au (111) interactions and transverse charge transport properties for DNA-based electronic devices
Authors: Demir Busra , Mohammad Hashem , Anantram M. P. , Oren Ersin Emre
Published: May 2023

Ability to control charge transfer in DNA has profound implications in DNA-based electronics for biosensing, data storage and sequencing. We show that the arrangement of bases and their interactions with the Au substrate are critical in tuning the coupling between orbitals.
A machine learning-based colorimetric sensor array for high-precision pathogen identification in household refrigerators
Authors: Zhang Yu , Qi Gong-Xiang , Yu Yong-Liang , Liu Meng-Xian , Chen Shuai
Published: May 2023

A machine learning-based colorimetric sensor array enables simple and accurate identification of pathogens in household refrigerators.
Hierarchical zeolites containing embedded Cd0.2Zn0.8S as a photocatalyst for hydrogen production from seawater
Authors: Yuan Yue , Wu Feng-Juan , Xiao Shi-Tian , Wang Yi-Tian , Yin Zhi-Wen , Van Tendeloo Gustaaf , Chang Gang-Gang , Tian Ge , Hu Zhi-Yi , Wu Si-Ming , Yang Xiao-Yu
Published: May 2023

Cd0.2Zn0.8S@Silicalite-1 composites were prepared and shown to have remarkably high catalytic activity, stability and salt resistance in seawater.
Helicity induction and memory of a lipophilic Brønsted acid-type poly(phenylacetylene) in non-polar solvents
Authors: Nishikawa Yuki , Hirose Daisuke , Sona Shota , Maeda Katsuhiro
Published: May 2023

Lipophilic Brønsted acid-type poly(phenylacetylene) forms a one-handed helical conformation upon complexation with chiral amines and shows static helicity memory.
Yttrium-doped cobalt-based metal–organic frameworks for selective electrooxidation of glycerol coupled with hydrogen production
Authors: Xu You , Zhou Qingsong , Liu Tiantian , Ren Tianlun , Yu Hongjie , Deng Kai , Wang Ziqiang , Wang Liang , Wang Hongjing
Published: May 2023

Yttrium doping regulates the electronic structure of cobalt-based MOFs and boosts their electrocatalytic performance for glycerol electrooxidation and hydrogen evolution.
Highly luminescent and photoconductive columnar liquid crystals with a thiophene-oxadiazole backbone
Authors: Iakoubovskii Konstantin , Yoshio Masafumi
Published: May 2023

We report columnar liquid-crystalline thiophene-oxadiazole molecules, which can be oriented by electric field and exhibit photodiode properties with an open-circuit voltage of 1 V.
Transmembrane fluoride anion transport by meso-3,5-bis(trifluoromethyl)phenyl picket calix[4]pyrrole
Authors: Patra Ashoke Kumar , Srimayee Soumya , Halder Dibakar , Roy Anik , Mukherjee Souvik , Kundu Somenath , Hossain Maidul , Saha Rajat , Lee Chang-Hee , Manna Debasis , Saha Indrajit
Published: May 2023

Meso-3,5-bis(trifluoromethyl)phenyl picket calix[4]pyrrole 1 transports fluoride anions efficiently across an artificial lipid bilayer membrane, displaying high fluoride over chloride ion selectivity.
Development of high refractive index UiO-66 framework derivatives via ligand halogenation
Authors: Treger Marvin , Hannebauer Adrian , Behrens Peter , Schneider Andreas M.
Published: May 2023

Metal–organic frameworks (MOFs) possess a modular construction. By introducing halogen atoms on the linker unit, the refractive index n of UiO-66 MOFs can be tuned over a wide range, as high-level hybrid DFT calculations show.
Homogeneous interfacial electron transfer promotes photoinduced hole extraction for phenol mineralization
Authors: Fang Yao , Wei Xuhui , Liu Haifeng , Gao Shugong , Jia Kun , Wang Junwei , Chen Jiazang
Published: May 2023

We here developed a fixed-bed photocatalyst based on homogeneous contact that can synergistically promote the generation of hydroxyl radicals by facilitating semiconductor–cocatalyst-solution interfacial electron transfer.
C1-Symmetric {cyclopentadienyl/indenyl}-metallocene catalysts: synthesis, structure, isospecific polymerization of propylene and stereocontrol mechanism
Authors: Theodosopoulou Dimitra , De La Pena Miguel Alonso , Abou Derhamine Sary , Douair Iskander , Roisnel Thierry , Cordier Marie , Piola Lorenzo , Fernandez Alvaro , Welle Alexandre , Maron Laurent , Carpentier Jean-François , Kirillov Evgueni
Published: May 2023

A series of new Me2Si-bridged cyclopentadiene/indene proligands {Me2Si(R2′,5′2-R3′,4′2-Cp)(R2,R4,R5,R6-Ind)H2} (1a–j) with various substitutions both on the indene and cyclopentadiene moieties was prepared.
Ionic current driven by a viscosity gradient
Authors: Wiener Benjamin , Stein Derek
Published: May 2023

This paper explores the dynamics of particles in a viscosity gradient with numerical simulations.
Facile synthesis of ternary MXene nanocomposites as an electrode for supercapacitive applications
Authors: Chavan Rutuja A. , Ulisso Desta M. , Rasal Akash S. , Chang Jia Yaw , Ghule Anil Vithal
Published: May 2023

Supercapacitors (SCs) are particularly appealing for building a new generation of energy storage devices considering their low cost and unique features.
A Review: Pharmacological Activity and Phytochemical Profile of Abelmoschus esculentus (2010–2022)
Authors: Abdel-Razek Marwa A. M. , Abdelwahab Miada F. , Abdelmohsen Usama Ramadan , Hamed Ashraf N. E.
Published: May 2023

Abelmoschus esculentus L. Moench (okra) which belongs to the family Malvaceae is a commonly consumed vegetable that consists of the seed component which is rich in polyphenolic compounds.
Wetting effect of branched anionic Gemini surfactant aqueous solution on PMMA surface
Authors: Zhang Dengxi , Xu Zhicheng , Jin Zhiqiang , Zhang Lei , Zhang Lu , Liu Fenrong , Ma Wangjing
Published: May 2023

In this paper, the adsorption behaviour and wetting modification ability of the sodium salts of bis-octadecenoyl succinate (GeminiC3, GeminiC6) and monomers on polymethyl methacrylate (PMMA) surfaces were investigated.
Multi-functional graphene/leather for versatile wearable electronics
Authors: Guo Qiaohang , Guo Jing , Chen Huamin , Zhou Peidi , Li Congwei , Yang Kaihuai , Hua Nengbin , Wang Jun , Weng Mingcen
Published: May 2023

Multi-functional and flexible RGO/leathers for versatile wearable electronics.
Emerging functions of pseudoenzymes
Authors: Goldberg Timea , Sreelatha Anju
Published: May 2023

As sequence and structural databases grow along with powerful analysis tools, the prevalence and diversity of pseudoenzymes have become increasingly evident. Pseudoenzymes are present across the tree of life in a large number of enzyme families. Pseudoenzymes are defined as proteins that lack conserved catalytic motifs based on sequence analysis. However, some pseudoenzymes may have migrated amino acids necessary for catalysis, allowing them to catalyze enzymatic reactions. Furthermore, pseudoenzymes retain several non-enzymatic functions such as allosteric regulation, signal integration, scaffolding, and competitive inhibition. In this review, we provide examples of each mode of action using the pseudokinase, pseudophosphatase, and pseudo ADP-ribosyltransferase families. We highlight the methodologies that facilitate the biochemical and functional characterization of pseudoenzymes to encourage further investigation in this burgeoning field.
Spectral‐spatial sequence characteristics‐based convolutional transformer for hyperspectral change detection
Authors: Zhou Chengle , Shi Qian , He Da , Tu Bing , Li Haoyang , Plaza Antonio
Published: May 2023

Recently, ground coverings change detection (CD) driven by bitemporal hyperspectral images (HSIs) has become a hot topic in the remote sensing community. There are two challenges in the HSI‐CD task: (1) attribute feature representation of pixel pairs and (2) feature extraction of attribute patterns of pixel pairs. To solve the above problems, a novel spectral‐spatial sequence characteristics‐based convolutional transformer (S3C‐CT) method is proposed for the HSI‐CD task. In the designed method, firstly, an eigenvalue extrema‐based band selection strategy is introduced to pick up spectral information with salient attribute patterns. Then, a 3D tensor with spectral‐spatial sequence characteristics is proposed to represent the attribute features of pixel pairs in the bitemporal HSIs. Next, a fusion framework of the convolutional neural network (CNN) and Transformer encoder (TE) is designed to extract high‐order sequence semantic features, taking into account both local context information and global sequence dependencies. Specifically, a spatial‐spectral attention mechanism is employed to prevent information reduction and enhance dimensional interactivity between the CNN and TE. Finally, the binary change map is determined according to the fully‐connected layer. Experimental results on real HSI datasets indicated that the proposed S3C‐CT method outperforms other well‐known and state‐of‐the‐art detection approaches in terms of detection performance.
Cooperative predictive set point modulation control of high‐speed trains
Authors: Xing Yi , Li Wei , Yao Wenhua , Yu Xiaoquan , Yang Yingze
Published: May 2023

Cooperative control of high‐speed trains can improve the safety and efficiency of high‐speed railway transportation. However, the velocity and distance overshoots in the cooperative control of multiple high‐speed trains is an undesirable behavior, which will lead to unsafe and inefficient train operation. To address this issue, a cooperative predictive set point modulation control approach for high‐speed trains is proposed. First, the cyber‐physical modeling of multiple high‐speed trains is presented. The longitudinal dynamic characteristics of high‐speed trains are established in the physical layer, and the cyber layer represents the communication topology of high‐speed trains based on graph theory. Second, a cooperative control rule is designed to achieve the velocity consensus and maintain safe distance between adjacent trains. Moreover, the set point automatic adjustment with correction enable (SPAACE) is leveraged to smoothly adjust the set‐point of high‐speed trains to suppress the overshoots of train velocities and inter‐train distance. Finally, the performance of the proposed method is verified in three different simulation scenarios: normal, acceleration and deceleration conditions. The simulation results show that the proposed method reduces the maximum relative displacement by 62% and the velocity error by 34%.
Psilocybin-gestützte Therapie von Depression, Angst und
Suchtstörungen: Neurobiologische Grundlagen und klinische
Anwendung
Authors: Lasch Anna , Schweikert Timo , Dora Eva , Kolb Theresa , Schurig Hanne Lilian , Walther Andreas
Published: May 2023

Eine erfolgreiche Therapie psychischer Störungen ist angesichts des
häufig vorhandenen Leidensdrucks der Betroffenen sehr wichtig. Da
anerkannte pharmazeutische und psychotherapeutische Ansätze leider nicht
für alle Patient:innen zur erwünschten Besserung ihres Leidens
führen, findet intensive Forschung zu ergänzenden oder
alternativen Behandlungsmethoden statt. Besonders vielversprechend zeigte sich
zuletzt die Psilocybin-gestützte Psychotherapie, die in den USA deshalb
für klinische Studien mit größeren Stichproben als
bisher zugelassen wurde. Psilocybin gehört zu den Psychedelika und
beeinflusst in seiner Wirkung das psychische Erleben. Bei der gestützten
Therapie wird Psilocybin in kontrollierten Dosen unter medizinischer Aufsicht
verabreicht. In den bisher durchgeführten Studien konnten bereits nach
einer, bis wenigen Einnahmen längerfristige positive Effekte in Hinblick
auf die jeweiligen Störungsbilder gezeigt werden. Um ein besseres
Verständnis der potenziellen therapeutischen Mechanismen zu
ermöglichen, sollen in diesem Artikel zunächst Erkenntnisse zur
Wirkweise von Psilocybin auf neurobiologischer und psychologischer Ebene
vorgestellt werden. Anschließend soll die Analyse der bisher
durchgeführten klinischen Studien mit einer Anwendung von Psilocybin bei
Patient:innen helfen, das Potential der Psilocybin-gestützten
Psychotherapie für verschiedene Störungsbilder besser
einschätzen zu können.
Gorlin–Goltz Syndrome: A Case Report and Literature Review with PTCH1 Gene Sequencing
Authors: Kim Hyo Seong , Heo Seung , Kim Kyung Sik , Choi Joon , Yang Jeong Yeol
Published: May 2023

Gorlin–Goltz syndrome, also known as nevoid basal cell carcinoma syndrome, is an autosomal dominant disease characterized by multisystemic developmental defects caused by pathogenic variants such as patched-1 (PTCH1) gene variants and/or SUFU gene variants. The presence of either two main criteria or one major and two minor criteria are required for the diagnosis of Gorlin–Goltz syndrome. Recently, a major criterion for molecular confirmation has also been proposed. In this article, we report the case of an 80-year-old male who was admitted at our department for multiple brown-to-black papules and plaques on the entire body. He was diagnosed with Gorlin–Goltz syndrome with clinical, radiologic, and pathologic findings. While the diagnosis was made based on the clinical findings in general, confirmation of the genetic variants makes an ideal diagnosis and suggests a new treatment method for target therapy. We requested a genetic test of PTCH1 to ideally identify the molecular confirmation in the hedgehog signaling pathway. However, no pathogenic variants were found in the coding region of PTCH1, and no molecular confirmation was achieved.
Boundedness of atmospheric Ekman flows with two-layer eddy viscosity
Authors: Guan Yi
Published: May 2023

In this paper, we study the boundedness of atmospheric Ekman flows with classical boundary conditions. We consider the system with a two-layer eddy viscosity, consisting of a constant eddy viscosity in the upper layer and a continuous eddy viscosity in the lower layer. We analyze the boundedness of the solution by using the logarithmic matrix norm.
Optical spectroscopy study of damage in ion-irradiated 3C-SiC epilayers on a silicon substrate
Authors: Costantini Jean-Marc , Gutierrez Gaëlle , Guillaumet Maxime , Lelong Gérald
Published: May 2023

Epitaxial cubic (100) 3C-SiC films on a (100) silicon wafer were irradiated at room temperature with 2.3-MeV Si+ or 3.0-MeV Kr+ ions up to a fluence of 1 × 1016 cm−2. The evolutions of the epilayer and the substrate were followed as a function of ion fluence by using micro-Raman spectroscopy, optical absorption, and diffuse reflectance spectroscopy in the UV-visible and near infrared range. Raman spectra evidence the amorphization of SiC films at an estimated dose of about 0.1 displacement per atom (dpa) for both ion irradiations. The narrow peaks of the Raman-allowed TO and LO modes of SiC and Si are recorded in the virgin sample, together with few peaks assigned to zone-edge modes of SiC arising from the intrinsic disorder in the strained films. Those crystal phonon peaks broaden or disappear with increasing fluence. The spectra finally exhibit broad extra peaks assigned to the formation of Si–Si and C–C wrong homonuclear bonds in the local order of the amorphous phase. The optical transmission and diffuse reflectance spectra feature interference fringe patterns in the SiC film that are smoothened out with irradiation due to the matching of refractive indices of the amorphous SiC film and Si substrate. The evolution of the refractive index of SiC and optical gap of Si are deduced from those spectra. The respective roles of ballistic effects and electronic excitations in the radiation damage of both SiC and Si are discussed for those two ions with about the same electronic stopping power and about one order-of-magnitude difference in nuclear stopping power. The damage is dominated by the nuclear collision processes and rather well correlated with the estimated irradiation dose in dpa. Optical spectra show that electronic excitations induce damage recovery of the amorphized substrate below the SiC/Si interface. Raman spectra and optical absorption/reflection spectra yield complementary pictures of the radiation damage.