bluuebunny/crossref_metadata_2025_split huggingface dataset:
Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity
Authors: Zahariev Federico , Ash Tamalika , Karunaratne Erandika , Stender Erin , Gordon Mark S. , Windus Theresa L. , Pérez García Marilú 
Published: January 2024

The new LOGKPREDICT program integrates HostDesigner molecular design software with the machine learning (ML) program Chemprop. By supplying HostDesigner with predicted log K values, LOGKPREDICT enhances the computer-aided molecular design process by ranking ligands directly by metal–ligand binding strength. Harnessing reliable experimental data from a historic National Institute of Standards and Technology (NIST) database and data from the International Union of Pure and Applied Chemistry (IUPAC), we train message passing neural net algorithms. The multi-metal NIST-based ML model has a root mean square error (RMSE) of 0.629 ± 0.044 (R2 of 0.960 ± 0.006), while two versions of lanthanide-only IUPAC-based ML models have, respectively, RMSE of 0.764 ± 0.073 (R2 of 0.976 ± 0.005) and 0.757 ± 0.071 (R2 of 0.959 ± 0.007). For relative log K predictions on an out-of-sample set of six ligands, demonstrating metal ion selectivity, the RMSE value reaches a commendably low 0.25. We showcase the use of LOGKPREDICT in identifying ligands with high selectivity for lanthanides in aqueous solutions, a finding supported by recent experimental evidence. We also predict new ligands yet to be verified experimentally. Therefore, our ML models implemented through LOGKPREDICT and interfaced with the ligand design software HostDesigner pave the way for designing new ligands with predetermined selectivity for competing metal ions in an aqueous solution.
Development of a dynamic gas lock inhibited model for EUV-induced carbon deposition
Authors: Hao Ming , Teng Shuai , Liu Jiaxing , Xie Yuanhua , Ba Dechun , Bian Xin , Ba Yaoshuai , Chen Zhengwei , Liu Kun 
Published: January 2024

The optical surface of extreme ultraviolet (EUV) lithography machines is highly vulnerable to contamination by hydrocarbons, resulting in the formation of carbon deposits that significantly degrade the quality and efficiency of lithography. The dynamic gas lock (DGL) has been proven as an effective approach to alleviate carbon deposition. However, the majority of existing studies on carbon deposition neglect the influence of the DGL. This paper is dedicated to investigating the phenomena of hydrocarbon adsorption, desorption, and cleavage with considering the effects of the DGL. A comprehensive mathematical model of the carbon deposition process is established, and the impact of radiation intensity, temperature, and hydrocarbon types on the depositing rate is considered. The results suggest that the primary cause of carbon deposition is the direct cracking of hydrocarbons induced by photons with a wavelength range between 12.5 and 14.5 nm. Additionally, it has been observed that the carbon deposition rate decreases exponentially as clean gas flow increases when EUV radiation intensity exceeds 50 mW/mm2. Conversely, at low EUV radiation intensity, clean gas flow has little effect on the carbon deposition rate. An effective approach to mitigate carbon deposition is to elevate the temperature of the optical surface and employ light hydrocarbon materials in the EUV process.
Manipulation of photosynthetic energy transfer by vibrational strong coupling
Authors: Dong Jun-Yu , Kitahama Yasutaka , Fujita Takatoshi , Adachi Motoyasu , Shigeta Yasuteru , Ishizaki Akihito , Tanaka Shigenori , Xiao Ting-Hui , Goda Keisuke 
Published: January 2024

Uncovering the mystery of efficient and directional energy transfer in photosynthetic organisms remains a critical challenge in quantum biology. Recent experimental evidence and quantum theory developments indicate the significance of quantum features of molecular vibrations in assisting photosynthetic energy transfer, which provides the possibility of manipulating the process by controlling molecular vibrations. Here, we propose and theoretically demonstrate efficient manipulation of photosynthetic energy transfer by using vibrational strong coupling between the vibrational state of a Fenna–Matthews–Olson (FMO) complex and the vacuum state of an optical cavity. Specifically, based on a full-quantum analytical model to describe the strong coupling effect between the optical cavity and molecular vibration, we realize efficient manipulation of energy transfer efficiency (from 58% to 92%) and energy transfer time (from 20 to 500 ps) in one branch of FMO complex by actively controlling the coupling strength and the quality factor of the optical cavity under both near-resonant and off-resonant conditions, respectively. Our work provides a practical scenario to manipulate photosynthetic energy transfer by externally interfering molecular vibrations via an optical cavity and a comprehensible conceptual framework for researching other similar systems.
X-ray absorption spectroscopy and theoretical investigations of the effect of extended ligands in potassium organic matter interaction
Authors: Richardson Jocelyn A. , Kim Hoshin , Kas Joshua J. , You Xiao , Andersen Amity , Ginovska Bojana , Bhattacharjee Arunima , Sarangi Ritimukta 
Published: January 2024

Potassium (K) is an essential nutrient for plant growth, and despite its abundance in soil, most of the K is structurally bound in minerals, limiting its bioavailability and making this soil K reservoir largely inaccessible to plants. Microbial biochemical weathering has been shown to be a promising pathway to sustainably increase plant available K. However, the mechanisms underpinning microbial K uptake, transformation, storage, and sharing are poorly resolved. To better understand the controls on microbial K transformations, we performed K K-edge x-ray absorption near-edge structure (XANES) spectroscopy on K-organic salts, including acetate, citrate, nitrate, oxalate, and tartrate, which are frequently observed as low molecular weight organic acids secreted by soil microbes, as well as humic acid, which acts as a proxy for higher molecular weight organic acids. The organic salts display feature-rich K XANES spectra, each demonstrating numerous unique features spanning ∼13 eV range across the absorption edge. In contrast, the spectra for humic acid have one broad, wide feature across the same energy range. We used a combination of time-dependent density functional theory and the Bethe–Salpeter equation based approach within the OCEAN code to simulate the experimental spectra for K-nitrate (KNO3) and K-citrate [K3(C6H5O7)·H2O] to identify the electronic transitions that give rise to some of the outlying and unique spectral features in the organic salts. KNO3 has both the lowest and highest lying energy features, and K3(C6H5O7)·H2O is produced by several soil microbes and is effective at mineral weathering. Our results analyze the K-organic salt bonding in detail to elucidate why the spectral shapes differ and indicate that the K K-edge XANES spectra are associated with the entire ligand despite similar first-shell bonding environments around the K center. The improved understanding of K bonding environments with organic ligands and their use for interpretation of the K-XANES spectra provides an important toolkit to understand how K is transformed by microbial processes and made bioavailable for plant uptake.
Formulaic language in Old English prose
Authors: Cichosz Anna , Grabowski Łukasz , Pęzik Piotr 
Published: January 2024

Abstract
Although there has been a plethora of research on formulaic language in contemporary English, conducted with various purposes in mind (descriptive, applied and otherwise), studies of formulaic phrasings in Old English texts are rare. In this paper, we employ selected corpus linguistic methods to identify and explore the use and discoursal functions of recurrent multi-word items that contribute the most to the formulaicity of homilies, chronicles and biblical translations, which are the Old English text types under scrutiny. The findings of this primarily descriptive and exploratory research provide new insights into the pragmatic functions of Old English recurrent phraseological units as well as into the structure and communicative functions of the analysed text varieties. Finally, the results of the study cast some new light on the role those formulaic phrasings play in Old English prose.
Bottom’s up for listening
Authors: Kissling Elizabeth M. 
Published: January 2024

Abstract
This report explains the teaching decisions made in Kissling (2018).
The original study measured the effect of explicit pronunciation instruction (PI) on the listening comprehension of beginning L2
Spanish learners (n = 116), as measured via accuracy on a dictation task (intelligibility) and ratings of
perceived difficulty (comprehension). Learners either received PI that focused on segmentals or PI that focused on
suprasegmentals, followed by practice either producing or perceiving those same sounds. The original article reported that all
groups, including a control group, improved over time, but the suprasegmental PI followed by perception-focused practice had the
largest effect on intelligibility, whereas the segmental PI followed by production-focused practice had the largest effect on
comprehensibility, suggesting that all instructional approaches have value. The current report explains in greater detail the
teaching decisions made in Kissling (2018), including the classes recruited, materials
development, and PI presentation.
Structural stabilities and natural half-metallic properties of OsXCoSi (X=Ti, Zr, Hf) quaternary Heusler alloys series first-principles calculations
Authors: Huang Wen-Chao , Li Xue-Song , Wang Xiao-Fang , Li Yun-Xia 
Published: January 2024

Abstract
Based on first-principles calculation of density functional theory, this study investigates the structural stability, magnetic properties, and electronic properties of the three different phases (i.e. type 1, type 2, and type 3) of OsXCoSi (X=Ti, Zr, Hf) in a new quaternary Heusler alloy series. The corresponding equilibrium lattice constants of each type are optimized, and the change of formation enthalpy and elastic constant phonon spectrum show that the OsXCoSi (X=Ti, Zr, Hf) alloy is thermodynamically, dynamically and mechanically stable. Furthermore, the bonding features of each phase are discussed. It is found that all type 1 structures of OsXCoSi (X=Ti, Zr, Hf) exhibit natural half-metallicity (HM) in equilibrium lattice constant, and their equilibrium lattice constants in the ground state were determined to be 5.909 Å for OsTiCoSi, 6.155 Å for OsZrCoSi, and 6.100 Å for OsHfCoSi. Meanwhile, by testing the alloy under different pressures, the range of the integer magnetic moment non-equilibrium lattice constants for the three alloys OsTiCoSi, OsZrCoSi, and OsHfCoSi are 5.710 Å ∼ 6.329 Å, 5.696 Å ∼ 6.1557 Å and 5.716 Å ∼6.1009 Å, respectively, which is wide and is more close to the practical application for spin-polarized materials. In addition, its magnetic moment is consistent with the values given by the Slater–Pauling rule. Furthermore, the forming of the HM gap is examined by analysing the total and partial density of states, energy bands of alloy’s electronic property, with respect to the calculated results. What’s more, special attention is paid to the differences of the properties for series Heusler alloys. It is found that the electronics properties distinction is mainly based on valence electron changes. However, the lattice constants are susceptible to size of a nucleus.
Impacts of satellite clock errors on GPS/BDS/Galileo real-time PPP time transfer
Authors: Zheng Fu , Wang Meng , Zhang Dong , Lin Yuanhui , Deng Liangcheng , Shi Chuang 
Published: January 2024

Abstract
By utilizing the real-time precise orbit and clock products provided by International GNSS Service (IGS), it is feasible to calculate real-time PPP (RTPPP) time and frequency transfer. The quality of these real-time precise products has a significant effect on the performance of clock comparisons and time transfer. This paper focuses on real-time clock comparisons with IGS real-time multi-GNSS precise products, which tries to explore the potential of GNSS RTPPP time transfer in time and frequency community. By using real-time precise satellite orbit and clock products from two IGS analysis centers, i.e. CNES and WHU, the clock comparisons and time transfer performance of four time links are comprehensively investigated. It is shown that the statistical uncertainty of real-time clock comparison based on multi-GNSS is within 0.15 ns, and GPS RTPPP provides time transfer results with better performance than BDS-3 and Galileo. In addition, the deviations occur in remote time links results of BDS-3 and Galileo-only between using CNES and WHU, the maximum difference can reach up to 1.10 ns. It is shown that real-time BDS-3 and Galileo satellite products of CNES and WHU are inconsistent, and will affect the time transfer performance. The paper also investigates the receiver clock offset solutions determined by using different available satellites. The results show that there are significant satellite-related biases between different satellites, especially for BDS-3 and Galileo. Thus, the reference time scales determined by using different satellites are inconsistent, and further, the time transfer for long baseline time links will be affected as there are few common view satellites for remote stations.
LA-YOLO: an effective detection model for multi-UAV under low altitude background
Authors: Ma Jun , Huang Shilin , Jin Dongyang , Wang Xuzhe , Li Longchao , Guo Yan 
Published: January 2024

Abstract
Detecting unmanned aerial vehicles (UAVs) in various environments and conditions is highly demanded in applications, and for solving the problem of detecting UAVs under low altitude background, we propose a high performance and effective LA-YOLO network by integrating the SimAM attention mechanism and introducing a fusion block with the normalized Wasserstein distance. By recording images of multi-UAV under low altitude background and annotating them, we construct a dataset called GUET-UAV-LA to evaluate the performance of the proposed network. Using the GUET-UAV-LA dataset and public datasets, the experiments validate the effectiveness of the proposed network and show that LA-YOLO can improve mAP by up to 5.9% compared to the existing networks.
A spatially adaptive regularization based three-dimensional reconstruction network for quantitative susceptibility mapping
Authors: Bao Lijun , Zhang Hongyuan , Liao Zeyu 
Published: January 2024

Abstract

Objective. Quantitative susceptibility mapping (QSM) is a new imaging technique for non-invasive characterization of the composition and microstructure of in vivo tissues, and it can be reconstructed from local field measurements by solving an ill-posed inverse problem. Even for deep learning networks, it is not an easy task to establish an accurate quantitative mapping between two physical quantities of different units, i.e. field shift in Hz and susceptibility value in ppm for QSM. Approach. In this paper, we propose a spatially adaptive regularization based three-dimensional reconstruction network SAQSM. A spatially adaptive module is specially designed and a set of them at different resolutions are inserted into the network decoder, playing a role of cross-modality based regularization constraint. Therefore, the exact information of both field and magnitude data is exploited to adjust the scale and shift of feature maps, and thus any information loss or deviation occurred in previous layers could be effectively corrected. The network encoding has a dynamic perceptual initialization, which enables the network to overcome receptive field intervals and also strengthens its ability to detect features of various sizes. Main results. Experimental results on the brain data of healthy volunteers, clinical hemorrhage and simulated phantom with calcification demonstrate that SAQSM can achieve more accurate reconstruction with less susceptibility artifacts, while perform well on the stability and generalization even for severe lesion areas. Significance. This proposed framework may provide a valuable paradigm to quantitative mapping or multimodal reconstruction.
Integrating direct air capture with small modular nuclear reactors: understanding performance, cost, and potential
Authors: Bertoni Luca , Roussanaly Simon , Riboldi Luca , Anantharaman Rahul , Gazzani Matteo 
Published: January 2024

Abstract
Direct air capture (DAC) is a key component in the transition to net-zero society. However, its giga-tonne deployment faces daunting challenges in terms of availability of both financial resources and, most of all, large quantities of low-carbon energy. Within this context, small modular nuclear reactors (SMRs) might potentially facilitate the deployment of DAC. In the present study, we present a detailed thermodynamic analysis of integrating an SMR with solid sorbent DAC. We propose different integration designs and find that coupling the SMR with DAC significantly increases the use of thermal energy produced in the nuclear reactor: from 32% in a stand-alone SMR to 76%–85% in the SMR-DAC system. Moreover, we find that a 50–MW SMR module equipped with DAC could remove around 0.3 MtCO2 every year, while still producing electricity at 24%–42% of the rated power output. Performing a techno-economic analysis of the system, we estimate a net removal cost of around 250 €/tCO2. When benchmarking it to other low-carbon energy supply solutions, we find that the SMR-DAC system is potentially more cost-effective than a DAC powered by high-temperature heat pumps or dedicated geothermal systems. Finally, we evaluate the potential of future deployment of SMR-DAC in China, Europe, India, South Africa and the USA, finding that it could enable up to around 96 MtCO2/year by 2035 if SMRs prove to be cost-competitive. The impact of regional differences on the removal cost is also assessed.
Multiscale permutation entropy gray image coding method and its application in bearing fault diagnosis
Authors: She Yingsen , Ai Mingxi , Li Peng , Wu Jiande , Ma Jun 
Published: January 2024

Abstract
Bearing fault diagnosis is of great significance to the normal operation of machinery, and its performance and life span directly affect the operational efficiency and safety of the whole equipment. For existing image coding methods which detecting the bearing fault with a large number of training samples and complex neural networks to achieve the desired detection performance, the Multiscale Permutation Entropy Gray Image Coding (MPEGIC) method is proposed. In order to fully extract the feature information of the time series signal, this paper uses the Multiscale Permutation Entropy (MPE) method to construct a new image coding method by calculating the alignment information of the time series to reflect the complexity and randomness of the time series at different scales, and dividing the obtained feature matrix and mapping it to the gray-scale image domain. And it is experimentally verified by Case Western Reserve University (CWRU) bearing dataset and self-made rotor experimental platform bearing dataset. The results show that the method in this paper effectively reduces the number of training samples and the number of model parameters, and maintains a better detection performance even in a strong noise background.
Investigating temperature reliability of RF performance metrics and linearity for double gate doping less TFET
Authors: Dewan Basudha , Chaudhary Shalini , Singh Devenderpal , yadav Menka 
Published: January 2024

Abstract
The Doping Less Tunnel Field Effect Transistor (DL-TFET) is gaining recognition as a promising TFET structure due to its resistance to random dopant fluctuations (RDFs) and the elimination of high thermal budgets and costly annealing techniques. However, temperature sensitivity remains a critical factor in assessing the device’s reliability, as the bandgap of the semiconductor material (E
g
) varies with temperature fluctuations. Therefore, this study investigates the impact of temperature changes (ranging from 240 to 360 Kelvin) on the linearity and RF/analog characteristics of a Heterojunction (HJ), Double Gate (DG), Doping Less (DL) TFET.The analysis encompasses various RF/analog and DC parameters, including I
D − V
G characteristics, I
D − V
D characteristics, gm (transconductance), gd (output conductance), f

T
(cut-off frequency), GBP (Gain Bandwidth Product), TGF (transconductance generation factor), and TFP (transconductance frequency product). These parameters are evaluated using the ATLAS simulation tool, taking into account the influence of temperature fluctuations. Furthermore, the study considers temperature variations when assessing linearity characteristics such as the second-order Voltage Intercept Point (VIP2), third-order Voltage Intercept Point (VIP3), intermodulation distortion (IMD3), and third-order input-interception point (IIP3).
The complexity of climate change mitigation: an experiment with large groups
Authors: Alfonso Antonio , Brañas-Garza Pablo , Cabrales Antonio , Sánchez Angel 
Published: January 2024

Abstract
We have studied the problem of climate change mitigation in large groups by means of a series of experiments with 1785 people. Our participants included both young university students and people of relevance in different organizations, in particular, those attending the presentation of the annual report on innovation by Fundación COTEC (Spain). In the experiment, the participants, distributed in groups of more than 100 people, faced a dilemma: to avoid a global catastrophe that destroys any possibility of making profits, a certain collective sacrifice has to be made by contributing to reach a global threshold. When the threshold was low, the students reached the amount of overall contribution necessary to avoid it. But in the case of a high threshold, none of the populations reached the threshold. In fact, they were far from it. In this sense, the collective behavior of the students and of people of relevance was fundamentally the same. The majority of participants in the high-risk case fell into four categories: those who did not contribute (around 10%), those who contribute half of their means (15%) but less than the fair share required to reach the threshold, those who contributed the fair share (10%), and those who contributed everything they had, so that their personal benefit was zero. In the case of students this last percentage was 10%, but in the other sample it reached almost 30%. We also found that individuals could be classified as being optimistic or pessimistic, and in general they behaved accordingly with regard to their contributions. Our results highlight the complexity of mitigating climate change in large groups and specially the difficulty in communicating the issue to foster action in a general population.
The problem of taste to the experimental test
Authors: Contesi Filippo , Terrone Enrico , Campdelacreu Marta , García-Moya Ramón , Martí Genoveva 
Published: January 2024

Abstract
A series of recent experimental studies have cast doubt on the existence of a traditional tension that aestheticians have noted in our aesthetic judgements and practices, namely the problem of taste. The existence of the problem has been acknowledged since Hume and Kant, though not enough has been done to analyse it in depth. In this paper, we remedy this by proposing six possible conceptualizations of it. Drawing on our analysis of the problem of taste, we argue that the experimental results in question are not a real challenge to its existence. By contrast, they provide empirical evidence in its support.