bluuebunny/crossref_metadata_2025_split huggingface dataset:
The stability of covalent dative bond significantly increases with increasing solvent polarity
Authors: Lo Rabindranath , Manna Debashree , Lamanec Maximilián , Dračínský Martin , Bouř Petr , Wu Tao , Bastien Guillaume , Kaleta Jiří , Miriyala Vijay Madhav , Špirko Vladimír , Mašínová Anna , Nachtigallová Dana , Hobza Pavel 
Published: April 2022

AbstractIt is generally expected that a solvent has only marginal effect on the stability of a covalent bond. In this work, we present a combined computational and experimental study showing a surprising stabilization of the covalent/dative bond in Me3NBH3 complex with increasing solvent polarity. The results show that for a given complex, its stability correlates with the strength of the bond. Notably, the trends in calculated changes of binding (free) energies, observed with increasing solvent polarity, match the differences in the solvation energies (ΔEsolv) of the complex and isolated fragments. Furthermore, the studies performed on the set of the dative complexes, with different atoms involved in the bond, show a linear correlation between the changes of binding free energies and ΔEsolv. The observed data indicate that the ionic part of the combined ionic-covalent character of the bond is responsible for the stabilizing effects of solvents.
Extra plasticity governed by shear band deflection in gradient metallic glasses
Authors: Tang Yao , Zhou Haofei , Lu Haiming , Wang Xiaodong , Cao Qingping , Zhang Dongxian , Yang Wei , Jiang Jian-Zhong 
Published: April 2022

AbstractInspired by gradient materials in nature, advanced engineering components with controlled structural gradients have attracted substantial research interests due to their exceptional combinations of properties. However, it remains challenging to generate structural gradients that penetrate through bulk materials, which is essential for achieving enhanced mechanical properties in metallic materials. Here, we report practical strategies to design controllable structural gradients in bulk metallic glasses (BMGs). By adjusting processing conditions, including holding time and/or controlling temperatures, of cryogenic thermal cycling and fast cooling, two different types of gradient metallic glasses (GMGs) with spatially gradient-distributed free volume contents can be synthesized. Both mechanical testing and atomistic simulations demonstrate that the spatial gradient can endow GMGs with extra plasticity. Such an enhanced mechanical property is governed by the gradient-induced deflection of shear deformation that fundamentally suppresses the unlimited shear localization on a straight plane that would be expected in BMGs without such a gradient.
A loss-of-adhesion CRISPR-Cas9 screening platform to identify cell adhesion-regulatory proteins and signaling pathways
Authors: de Rooij Martin F. M. , Thus Yvonne J. , Swier Nathalie , Beijersbergen Roderick L. , Pals Steven T. , Spaargaren Marcel 
Published: April 2022

AbstractThe clinical introduction of the Bruton’s tyrosine kinase (BTK) inhibitor ibrutinib, which targets B-cell antigen-receptor (BCR)-controlled integrin-mediated retention of malignant B cells in their growth-supportive lymphoid organ microenvironment, provided a major breakthrough in lymphoma and leukemia treatment. Unfortunately, a significant subset of patients is intrinsically resistant or acquires resistance against ibrutinib. Here, to discover novel therapeutic targets, we present an unbiased loss-of-adhesion CRISPR-Cas9 knockout screening method to identify proteins involved in BCR-controlled integrin-mediated adhesion. Illustrating the validity of our approach, several kinases with an established role in BCR-controlled adhesion, including BTK and PI3K, both targets for clinically applied inhibitors, are among the top hits of our screen. We anticipate that pharmacological inhibitors of the identified targets, e.g. PAK2 and PTK2B/PYK2, may have great clinical potential as therapy for lymphoma and leukemia patients. Furthermore, this screening platform is highly flexible and can be easily adapted to identify cell adhesion-regulatory proteins and signaling pathways for other stimuli, adhesion molecules, and cell types.
Finding predictive models for singlet fission by machine learning
Authors: Liu Xingyu , Wang Xiaopeng , Gao Siyu , Chang Vincent , Tom Rithwik , Yu Maituo , Ghiringhelli Luca M. , Marom Noa 
Published: April 2022

AbstractSinglet fission (SF), the conversion of one singlet exciton into two triplet excitons, could significantly enhance solar cell efficiency. Molecular crystals that undergo SF are scarce. Computational exploration may accelerate the discovery of SF materials. However, many-body perturbation theory (MBPT) calculations of the excitonic properties of molecular crystals are impractical for large-scale materials screening. We use the sure-independence-screening-and-sparsifying-operator (SISSO) machine-learning algorithm to generate computationally efficient models that can predict the MBPT thermodynamic driving force for SF for a dataset of 101 polycyclic aromatic hydrocarbons (PAH101). SISSO generates models by iteratively combining physical primary features. The best models are selected by linear regression with cross-validation. The SISSO models successfully predict the SF driving force with errors below 0.2 eV. Based on the cost, accuracy, and classification performance of SISSO models, we propose a hierarchical materials screening workflow. Three potential SF candidates are found in the PAH101 set.
Drastic enhancement of magnetic critical temperature and amorphization in topological magnet EuSn2P2 under pressure
Authors: Bi Wenli , Culverhouse Trenton , Nix Zachary , Xie Weiwei , Tien Hung-Ju , Chang Tay-Rong , Dutta Utpal , Zhao Jiyong , Lavina Barbara , Alp Esen E. , Zhang Dongzhou , Xu Jingui , Xiao Yuming , Vohra Yogesh K. 
Published: April 2022

AbstractHigh pressure is an effective tool to induce exotic quantum phenomena in magnetic topological insulators by controlling the interplay of magnetic order and topological state. This work presents a comprehensive high-pressure study of the crystal structure and magnetic ground state up to 62 GPa in an intrinsic topological magnet EuSn2P2. With a combination of high resolution X-ray diffraction, 151Eu synchrotron Mössbauer spectroscopy, X-ray absorption spectroscopy, molecular orbital calculations, and electronic band structure calculations, it has been revealed that pressure drives EuSn2P2 from a rhombohedral crystal to an amorphous phase at 36 GPa accompanied by a fourfold enhancement of magnetic ordering temperature. In the pressure-induced amorphous phase, Eu ions take an intermediate valence state. The drastic enhancement of magnetic ordering temperature from 30 K at ambient pressure to 130 K at 41.2 GPa resulting from Ruderman–Kittel–Kasuya–Yosida (RKKY) interactions likely attributes to the stronger Eu–Sn interaction at high pressure. These rich results demonstrate that EuSn2P2 is an ideal platform to study the correlation of the enhanced RKKY interactions, disordered lattice, intermediate valence, and topological state.
Selective removal of Na+ by NaTi2(PO4)3-MWCNT composite hollow-fiber membrane electrode in capacitive deionization
Authors: Park Joosung , Lee Mi-Young , Han Seungyeob , Lee Keun-Young , Kang Seoktae 
Published: April 2022

AbstractIn this study, NaTi2(PO4)3 (NTP) nanoparticles were incorporated into a carbon nanotube hollow-fiber (CHF) electrode for the selective removal of Na+ during the capacitive deionization (CDI) of salty water. Due to the Na+-selective electro-sorption of NTP nanoparticles, NTP-CHF achieved 1.5 ~2 times higher Na+ adsorption capacity than that of CHF only electrodes at a range of 1.7 mM~17.1 mM (100 mg L−1~1000 mg L−1) NaCl solution. Moreover NTP-CHF sustained the Na+ adsorption capacity even at the presence of Ca2+ ions, whereas the dramatic decrease in Na+ removal was observed in CHF with an increase of Ca2+ concentration. As the result, NTP-CHF can retain 52% of the initial Na+ removal capacity after three times of capture and release cycles at the presence of Ca2+, while CHF showed <10% of the initial Na+ removal capacity due to the irreversible adsorption of Ca2+ ions onto the MWCNT surface. Thus, the incorporation of NTP into the conductive carbon nanomaterial network can greatly improve both the adsorption capacity and selectivity of Na+ compared to the conventional carbon-based electrode during the CDI of salty water containing multivalent cations such as Ca2+.
Structural equation modeling reveals decoupling of ecological and self-perceived outcomes in a garden box social-ecological system
Authors: Tuominen Laura S. , Helle Samuli , Helanterä Heikki , Karell Patrik , Rapeli Lauri , Richmond Douglas , Vuorisalo Timo , Brommer Jon E. 
Published: April 2022

AbstractIt is well known that green urban commons enhance mental and physical well-being and improve local biodiversity. We aim to investigate how these outcomes are related in an urban system and which variables are associated with better outcomes. We model the outcomes of an urban common—box gardening—by applying the Social-Ecological Systems (SES) framework. We expand the SES framework by analyzing it from the perspective of social evolution theory. The system was studied empirically through field inventories and questionnaires and modeled quantitatively by Structural Equation Modeling (SEM). This method offers powerful statistical models of complex social-ecological systems. Our results show that objectively evaluated ecological outcomes and self-perceived outcomes are decoupled: gardening groups that successfully govern the natural resource ecologically do not necessarily report many social, ecological, or individual benefits, and vice versa. Social capital, box location, gardener concerns, and starting year influenced the changes in the outcomes. In addition, the positive association of frequent interactions with higher self-perceived outcomes, and lack of such association with relatedness of group members suggests that reciprocity rather than kin selection explains cooperation. Our findings exemplify the importance of understanding natural resource systems at a very low “grassroot” level.
A novel 2-phase residual U-net algorithm combined with optimal mass transportation for 3D brain tumor detection and segmentation
Authors: Lin Wen-Wei , Lin Jia-Wei , Huang Tsung-Ming , Li Tiexiang , Yueh Mei-Heng , Yau Shing-Tung 
Published: April 2022

AbstractUtilizing the optimal mass transportation (OMT) technique to convert an irregular 3D brain image into a cube, a required input format for a U-net algorithm, is a brand new idea for medical imaging research. We develop a cubic volume-measure-preserving OMT (V-OMT) model for the implementation of this conversion. The contrast-enhanced histogram equalization grayscale of fluid-attenuated inversion recovery (FLAIR) in a brain image creates the corresponding density function. We then propose an effective two-phase residual U-net algorithm combined with the V-OMT algorithm for training and validation. First, we use the residual U-net and V-OMT algorithms to precisely predict the whole tumor (WT) region. Second, we expand this predicted WT region with dilation and create a smooth function by convolving the step-like function associated with the WT region in the brain image with a $$5\times 5\times 5$$

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blur tensor. Then, a new V-OMT algorithm with mesh refinement is constructed to allow the residual U-net algorithm to effectively train Net1–Net3 models. Finally, we propose ensemble voting postprocessing to validate the final labels of brain images. We randomly chose 1000 and 251 brain samples from the Brain Tumor Segmentation (BraTS) 2021 training dataset, which contains 1251 samples, for training and validation, respectively. The Dice scores of the WT, tumor core (TC) and enhanced tumor (ET) regions for validation computed by Net1–Net3 were 0.93705, 0.90617 and 0.87470, respectively. A significant improvement in brain tumor detection and segmentation with higher accuracy is achieved.
Longitudinal associations between energy utilization and brain volumes in cognitively normal middle aged and older adults
Authors: Qiao Yujia , Wanigatunga Amal A. , An Yang , Liu Fangyu , Spira Adam P. , Davatzikos Christos , Tian Qu , Simonsick Eleanor M. , Ferrucci Luigi , Resnick Susan M. , Schrack Jennifer A. 
Published: April 2022

AbstractPeak energy capacity of the whole person is associated with neurodegeneration. However, change in ability to utilize energy manifests as combination of declining peak energy capacity and rising energetic costs of mobility in mid-to-late life. We examined longitudinal associations between change in energy utilization and brain volumes. Cognitively normal participants from the Baltimore Longitudinal Study of Aging (N = 703, age = 70.4 ± 12.1 years, 54.1% women, 30% black) had concurrent data on brain volumes and energy utilization (defined as ratio of energetic cost of walking to peak energy capacity (“cost-to-capacity ratio”) at ≥ 1 visit between 2008 and 2018. We performed linear mixed-effect models, adjusting for demographics, medical history and walking engagement. Average baseline cost-to-capacity ratio was 0.55 ± 0.16, with average annual increase of 0.04 ± 0.13 over 3.9 follow-up years. A 10% higher baseline cost-to-capacity ratio was associated with 2.00 cm3 (SE = 0.44) larger baseline ventricular volume (p < 0.001), and 0.10 cm3 (SE = 0.03) greater annual increase in ventricular volume (p = 0.004) after adjustment. Longitudinal change in cost-to-capacity ratio was not associated with brain volumes. These findings highlight, among cognitive-normal adults, poorer baseline energy utilization is associated with subsequent ventricular enlargement, an indirect measure of central brain atrophy. Future studies should explore whether early detection of worsening energy utilization may act as a marker of underlying brain atrophy.
The association between hypomagnesemia and poor glycaemic control in type 1 diabetes is limited to insulin resistant individuals
Authors: Oost Lynette J. , van Heck Julia I. P. , Tack Cees J. , de Baaij Jeroen H. F. 
Published: April 2022

AbstractIn a cohort of adults with type 1 diabetes, we examined the prevalence of hypomagnesemia and the correlation of serum magnesium levels with metabolic determinants, such as glycaemic control (as HbA1c), inflammatory markers and circulating cytokines. Furthermore, we assessed if a surrogate for insulin resistance is essential for the possible association of serum magnesium with metabolic determinants. Individuals with type 1 diabetes, aged above 18 years, were included and clinical characteristics were obtained from questionnaires and clinical records. In venous blood samples we measured cytokines and adipose-tissue specific secretion proteins. Serum magnesium concentrations were measured and correlated with clinical data and laboratory measurements using univariate and multivariate regression models. Hierarchical multiple regression of serum magnesium with insulin resistance was adjusted for diabetes and potential magnesium confounders. The prevalence of hypomagnesemia (serum magnesium levels < 0.7 mmol/L) was 2.9% in a cohort consisting of 241 individuals with type 1 diabetes. The magnesium concentration in the cohort was not associated with HbA1c (r = − 0.12, P-value = 0.068) nor with any inflammatory marker or adipokine. However, insulin dose (IU/kg), a surrogate measure of resistance in type 1 diabetes, moderated the association of serum magnesium (mmol/L) with HbA1c (mmol/mol) with a B coefficient of − 71.91 (95% CI: − 119.11; -24.71), P-value = 0.003) and Log10 high-sensitivity C-reactive protein (Log10 mg/L) − 2.09 (95% CI: − 3.70; − 0.48), P-value = 0.011). The association of low serum magnesium levels with glycaemic control (HbA1c) and high-sensitivity C-reactive protein in individuals with type 1 diabetes is limited to subjects using a high insulin dose and suggests that insulin resistance, a type 2 diabetes feature, is a prerequisite for hypomagnesemia.
ENSO influence on Bay of Bengal cyclogenesis confined to low latitudes
Authors: Roose Shinto , Ajayamohan R. S. , Ray Pallav , Mohan P. Reshmi , Mohanakumar K. 
Published: April 2022

AbstractThe low-latitudinal cyclones (LLCs, originating between 5°N–10°N) constitute ≈40% of tropical cyclones (TCs) formed in the Bay of Bengal (BoB). We investigate the interannual variability of post-monsoonal (October to December) BoB LLCs and their teleconnection with El Niño Southern Oscillation (ENSO) and Indian Ocean Dipole (IOD). It is found that the years with the fewer number of BoB LLCs are associated with anomalous equatorial easterlies that are largely connected with the El Niño and positive IOD. Likewise, equatorial westerly phases, often associated with the La Niña and negative IOD years, favour the LLC formation by providing the initial spin-up required for cyclogenesis. This teleconnection between ENSO/IOD and BoB TC frequency is confined in the low-latitudinal region with little influence for cyclogenesis north of 10°N during ENSO and IOD except during negative IOD. These results may help extend the lead time and improve the seasonal prediction of BoB TCs.
Intraseasonal variability of global land monsoon precipitation and its recent trend
Authors: Liu Fei , Wang Bin , Ouyang Yu , Wang Hui , Qiao Shaobo , Chen Guosen , Dong Wenjie 
Published: April 2022

AbstractAccurate prediction of global land monsoon rainfall on a sub-seasonal (2–8 weeks) time scale has become a worldwide demand. Current forecasts of weekly-mean rainfall in most monsoon regions, however, have limited skills beyond two weeks, calling for a more profound understanding of monsoon intraseasonal variability (ISV). We show that the high-frequency (HF; 8–20 days) ISV, crucial for the Week 2 and Week 3 predictions, accounts for about 53–70% of the total (8–70 days) ISV, generally dominating the sub-seasonal predictability of various land monsoons, while the low-frequency (LF; 20–70 days)’s contribution is comparable to HF only over Australia (AU; 47%), South Asia (SA; 43%), and South America (SAM; 40%). The leading modes of HFISVs in Northern Hemisphere (NH) monsoons primarily originate from different convectively coupled equatorial waves, while from mid-latitude wave trains for Southern Hemisphere (SH) monsoons and East Asian (EA) monsoon. The Madden-Julian Oscillation (MJO) directly regulates LFISVs in Asian-Australian monsoon and affects American and African monsoons by exciting Kelvin waves and mid-latitude teleconnections. During the past four decades, the HF (LF) ISVs have considerably intensified over Asian (Asian-Australian) monsoon but weakened over American (SAM) monsoon. Sub-seasonal to seasonal (S2S) prediction models exhibit higher sub-seasonal prediction skills over AU, SA, and SAM monsoons that have larger LFISV contributions than other monsoons. These results suggest an urgent need to improve the simulation of convectively coupled equatorial waves and two-way interactions between regional monsoon ISVs and mid-latitude processes and between MJO and regional monsoons, especially under the global warming scenarios.
Changes in Hadley circulation and intertropical convergence zone under strategic stratospheric aerosol geoengineering
Authors: Cheng Wei , MacMartin Douglas G. , Kravitz Ben , Visioni Daniele , Bednarz Ewa M. , Xu Yangyang , Luo Yong , Huang Lei , Hu Yongyun , Staten Paul W. , Hitchcock Peter , Moore John C. , Guo Anboyu , Deng Xiangzheng 
Published: April 2022

AbstractStratospheric aerosol geoengineering has been proposed as a potential solution to reduce climate change and its impacts. Here, we explore the responses of the Hadley circulation (HC) intensity and the intertropical convergence zone (ITCZ) using the strategic stratospheric aerosol geoengineering, in which sulfur dioxide was injected into the stratosphere at four different locations to maintain the global-mean surface temperature and the interhemispheric and equator-to-pole temperature gradients at present-day values (baseline). Simulations show that, relative to the baseline, strategic stratospheric aerosol geoengineering generally maintains northern winter December–January–February (DJF) HC intensity under RCP8.5, while it overcompensates for the greenhouse gas (GHG)-forced southern winter June–July–August (JJA) HC intensity increase, producing a 3.5 ± 0.4% weakening. The residual change of southern HC intensity in JJA is mainly associated with stratospheric heating and tropospheric temperature response due to enhanced stratospheric aerosol concentrations. Geoengineering overcompensates for the GHG-driven northward ITCZ shifts, producing 0.7° ± 0.1° and 0.2° ± 0.1° latitude southward migrations in JJA and DJF, respectively relative to the baseline. These migrations are affected by tropical interhemispheric temperature differences both at the surface and in the free troposphere. Further strategies for reducing the residual change of HC intensity and ITCZ shifts under stratospheric aerosol geoengineering could involve minimizing stratospheric heating and restoring and preserving the present-day tropical tropospheric interhemispheric temperature differences.
Increasing atmospheric dust transport towards the western Mediterranean over 1948–2020
Authors: Salvador Pedro , Pey Jorge , Pérez Noemí , Querol Xavier , Artíñano Begoña 
Published: April 2022

AbstractIn this study, global reanalysis dataset fields of meteorological parameters (temperature and geopotential height at different atmospheric levels) in the period 1948–2020, were used to characterize the main dynamic and thermodynamic features of African dust outbreaks (ADO) produced over regions of the Iberian Peninsula and the Balearic Islands. The record of ADO previously identified with a tried-and-true procedure in 8 different areas of this domain in the period 2001–2020 and the data sets of dust load contributions estimated for all ADO days in each region, were used to check our results. Thus, we demonstrated that air masses of African origin produced a significant increase in the levels of certain thermodynamic variables (geopotential thickness in the 1000–500 hPa layer (GT), mean potential temperature between 925 and 700 hPa (TPOT), and temperature anomalies at 850 hPa (TANOM)) over the regions of study, especially when particular synoptic-scale atmospheric circulation types (CT) occurred. Moreover, higher levels of the three thermodynamic parameters resulted in events with higher contributions of dust load to the regional background levels of PM10 in all regions. Finally, we obtained a statistically significant upward trend for days under ADO CT and their associated daily mean values of GT, TPOT and TANOM from 1948 to 2020. These results point to an increase in the frequency of air mass transport from North Africa to the western Mediterranean basin and on the intensity of the ADO produced as a consequence of this transport, over 1948–2020.