bluuebunny/crossref_metadata_2025_split huggingface dataset:
Bimetallic superalkali substitution in the CsPbBr3 perovskite: Pseudocubic phases and tunable bandgap
Authors: Sikorska Celina , Gaston Nicola 
Published: October 2021

Perovskites attract attention as efficient light absorbers for solar cells due to their high-power conversion efficiency (up to 24%). The high photoelectric conversion efficiency is greatly affected by a suitable band structure. Cation substitution can be an effective approach to tune the electronic band structure of lead halide perovskites. In this work, superalkali cations were introduced to replace the Cs+ cation in the CsPbBr3 material. The bimetallic superalkalis (LiMg, NaMg, LiCa, and NaCa) were inserted since they are structurally simple systems and have a strong tendency to lose one electron to achieve a closed-shell cation. The cation substitution in the lead halide perovskite leads to changes in the shape of both valence and conduction bands compared to CsPbBr3. Introducing superalkali cations produces extra electronic states close to the Fermi level, which arise from the formation of alkali earth metal states at the top of the valence band. Our first-principles computations reveal that bimetallic superalkali substitution decreases the bandgap of the perovskite. The bandgaps of MgLi–PbBr3 (1.35 eV) and MgNa–PbBr3 (1.06 eV) are lower than the bandgap of CsPbBr3 (2.48 eV) and within the optimal bandgap (i.e., 1.1–1.4 eV) for single-junction solar cells. Thus, the MgLi–PbBr3 and MgNa–PbBr3 inorganic perovskites are promising candidates for high-efficiency solar cells.
Intersystem crossing and internal conversion dynamics with GAIMS-TeraChem: Excited state relaxation in 2-cyclopentenone
Authors: Mukherjee Saikat , Varganov Sergey A. 
Published: October 2021

Excited states relaxation in complex molecules often involves two types of nonradiative transitions, internal conversion (IC) and intersystem crossing (ISC). In the situations when the timescales of IC and ISC are comparable, an interplay between these two types of transitions can lead to complex nonadiabatic dynamics on multiple electronic states of different characters and spin multiplicities. We demonstrate that the generalized ab initio multiple spawning (GAIMS) method interfaced with the fast graphics processing unit-based TeraChem electronic structure code can be used to model such nonadiabatic dynamics involving both the IC and ISC transitions in molecules of moderate size. We carried out 1500 fs GAIMS simulations leading to the creation of up to 2500 trajectory basis functions to study the excited states relaxation in 2-cyclopentenone. After a vertical excitation from the ground state to the bright S2 state, the molecule quickly relaxes to the S1 state via conical intersection. The following relaxation proceeds along two competing pathways: one involves IC to the ground state, and the other is dominated by ISC to the low-lying triplet states. The time constants describing the population transfer between the six lowest singlet and triplet states predicted by the GAIMS dynamics are in good agreement with the characteristic times of IC and ISC obtained from the analysis of the time-resolved photoelectron spectrum.
Rotational dynamics and transitions between Λ-type doubling of NO induced by an intense two-color laser field
Authors: Nakamura Kenta , Fukahori Shinichi , Hasegawa Hirokazu 
Published: October 2021

We numerically investigate the rotational dynamics of NO in the electronic ground X2Π state induced by an intense two-color laser field (10 TW/cm2) as a function of pulse duration (0.3–25 ps). In the short pulse duration of less than 12 ps, rotational Raman excitation is effectively induced and results in molecular orientation. On the contrary, when the pulse duration is longer than 15 ps, the rotational excitation is suppressed. In addition to the rotational excitation, we find that transitions between Λ-type doubling are induced. Significantly, the maximum coherent wave packet between Λ-type doubling in J = 0.5 is generated using the pulse duration of 19.8 ps. The wave packet changes to the eigenstates of Λ = +1 or −1 alternatively, where Λ is the projection of the electronic orbital angular momentum on the N–O axis, which is regarded as the unidirectional rotation of an unpaired 2π electron around the N–O axis in a space-fixed frame as well as in a molecule-fixed frame. The experimental method to observe the alternation of the rotational direction of the electron around the N–O axis is proposed.
Spectroscopic study of the tunneling dynamics in N2-water observed in the O–D stretch region
Authors: Glorieux R. , Lauzin C. , Barclay A. J. , Herman M. , Moazzen-Ahmadi N. 
Published: October 2021

The O–D stretch rovibrational spectra of N2–D2O and N2–DOH were measured and analyzed. A combination band involving the in-plane N2 bending vibration was also observed. These bands were recorded using a pulsed-slit supersonic jet expansion and a mid-infrared tunable optical parametric oscillator. The spectra were analyzed by considering the feasible tunneling motions, and transitions were fitted to independent asymmetric rotors for each tunneling state. The rotational constants of the four tunneling components of N2–D2O were retrieved for the excited vibrational states. A two order of magnitude increase in the tunneling splittings is observed for the asymmetric O–D stretch (ν3 in D2O) excitation compared to the symmetric stretch (ν1 in D2O) and to the ground vibrational state. This last finding indicates that the ν3 vibrational state is likely perturbed by a combination state that includes ν1. Finally, the observation of a local perturbation in the ν3 vibrational band, affecting the positions of few rovibrational levels, provides an experimental lower limit of the dissociation energy of the complex, D0 &gt; 120 cm−1.
Salt precipitation and evaporative flux on sandy soil with saline groundwater under different evaporation demand conditions
Authors: Li Xinhu , Shi Fengzhi 
Published: October 2021

Context Salt precipitation and its influence on evaporation have been widely studied in recent years. However, the evolution process of salt precipitation and evaporative flux is poorly understood under various evaporation demand (ED) rate condition, which is defined as the evaporation rate of distilled water from soil under constant radiation conditions. Aims and methods This study investigated the evolution of salt crust and evaporative flux on sand soil columns with fixed saline groundwater at a depth of 20 cm under four ED conditions (29.5, 21.5, 9.0 and 4.0 mm day−1). Key results Evaporation rate significantly decreased in all treatments because the salt crust was elevated and salt domes formed, but the salt patterns of salt precipitation and evaporation exhibited significant differences between different EDs. The homogeneous fine powder crystals precipitated under relatively high ED conditions (29.5 and 21.5 mm day−1), and tended to aggregate and form an elevated salt crust in the initial period of salt precipitation. Consequently, it resulted in a sharp decrease in evaporation during the initial period of salt precipitation. In contrast, discrete and large crystals observed under low ED conditions (9.0 and 4.0 mm day−1), resulted in a stable evaporation stage during the initial period of salt precipitation. The highest relative evaporation rate was observed under the lowest ED condition when the evaporation rate reached stability, which was attributed to the formation of small and discrete salt domes, indicating that both the upward and lateral growth of salt precipitation were influenced by ED. Conclusions and implications The physics of salt crust formation needs to be considered in understanding how salt precipitates on the soil surface.
People are more tolerant of inequality when it is expressed in terms of individuals rather than groups at the top
Authors: Walker Jesse , Tepper Stephanie J. , Gilovich Thomas 
Published: October 2021

Significance
Economic inequality in the developed world has increased substantially over the past several decades. During the COVID-19 pandemic, billionaires saw their wealth increase while many people struggled to meet basic needs. Redistributive policies like wealth and inheritance taxes would reduce this inequality, but broad public support for these policies is elusive. This research finds that the wealth of successful individuals may reduce support for redistribution because people are more likely to believe that the wealth of individuals, rather than groups, at the top is well earned. These findings suggest that the way inequality is presented—with either groups or individuals at the top—affects people’s attributions for how wealth is earned and their tolerance of growing inequality.
Ultrafast synthesis of hard carbon anodes for sodium-ion batteries
Authors: Zhen Yichao , Chen Yang , Li Feng , Guo Zhenyu , Hong Zhensheng , Titirici Maria-Magdalena 
Published: October 2021

Significance
Hard carbon (HC) is one of the most promising anode materials for alkali metal-ion batteries, which is generally prepared by annealing in a tubular furnace with a low heating rate and long duration at a target temperature. Herein, we report an innovating sintering method to quickly fabricate HC even within one minute and ultrafast heating rate by multifield-regulated spark plasma sintering (SPS) technology. This is a universal way to the rapid preparation of various HCs from different carbon precursors. Notably, HCs prepared from SPS possess significantly lower oxygen contents and higher electronic conductivity than the traditional sintering way due to the remarkably accelerated pyrolysis reaction, leading to excellent electrochemical Na-ion storage performance.
Capronia normandinae
. [Descriptions of Fungi and Bacteria].
Authors: Cannon P. F. , Minter D. W. 
Published: October 2021

Abstract

A description is provided for
Capronia normandinae
. Some information on its morphological characteristics, associated organisms and substrata, dispersal and transmission, habitats and conservation status is given, along with details of its geographical distribution (Asia (Papua-New Guinea), Atlantic Ocean (Portugal, Madeira), Australasia (New Zealand), Europe (France, Ireland, Norway, Portugal, Spain, UK), South America (Argentina, Chile, Colombia, Ecuador)).
Capronia pilosella
. [Descriptions of Fungi and Bacteria].
Authors: Cannon P. F. , Minter D. W. 
Published: October 2021

Abstract

A description is provided for
Capronia pilosella
, found on unidentified, very rotten wood. Some information on its morphological characteristics, associated organisms and substrata, dispersal and transmission, habitats and economic impacts is given, along with details of its geographical distribution (Asia (China, Xinjiang Autonomous Region, Taiwan), Australasia (Australia, Australian Capital Territory, New South Wales, Northern Territory, South Australia, Tasmania, Victoria, New Zealand), Europe (Austria, Belgium, Croatia, Czech Republic, Denmark, Finland, France, Germany, Ireland, Netherlands, Norway, Spain, Sweden, Switzerland, Ukraine, UK), North America (Canada, Ontario, Prince Edward Island, USA, Idaho, Indiana, Iowa, Missouri, New Hampshire, New Jersey, New York), Pacific Ocean (Fiji), South America (Argentina, Brazil, Amazonas)).
Robust electoral violence prevention: An example from Ghana
Authors: Bekoe Dorina A , Burchard Stephanie M 
Published: October 2021

Abstract
Existing electoral violence prevention programming does not sufficiently account for the incentives that compel political actors to use violence. When Nana Addo Dankwa Akufo-Addo defeated Ghana’s incumbent President, John Dramani Mahama, in December 2016, the transition was lauded for its orderliness and credited with furthering Ghana’s democratization. Many attributed the peaceful transfer of power to significant reforms undertaken by the electoral commission and the democratic values internalized by the candidates. However, we find that the reforms and personal attributes of the political actors were inadequate for resolving impasses that could have worsened the electoral environment. Our analysis reveals that interventions to prevent electoral violence must mitigate political actors’ incentives to use or tolerate violence in furtherance of their objectives. In Ghana, we find that back channel negotiations—coupled with identifying potential hotspots, early monitoring and observation, and conflict resolution mechanisms—created a robust electoral violence prevention framework that reduced tensions and produced a relatively peaceful political transition. Our findings advance existing theories and practices for preventing electoral violence, which emphasize capacity building, institutional reforms, and other technical approaches to managing elections. We conclude that directly engaging political actors is a critical component of preventing electoral violence in Africa.
Family dynamics reveal that female house mice preferentially breed in their maternal community
Authors: Evans Julian C , Lindholm Anna K , König Barbara 
Published: October 2021

AbstractWhether females breed in their natal group is an important factor in the evolution of extended families in animal sociality. Breeding in natal groups comes with costs and benefits, depending on group size and presence of older relatives, including mothers. Studying the consequences of breeding in the natal versus another group provides insight into the decisions and trade-offs governing the formation and structure of family groups. We investigated the family dynamics of a population of free-ranging commensal house mice. Using dynamic community detection on long-term datasets, we determined which females first bred in their natal group. We then looked at how this influenced breeding success. We found most females (77%) exhibited strong philopatry, breeding in their natal groups. Breeding elsewhere was only somewhat predictable at very large and very small group sizes. Despite their philopatric preference, breeding elsewhere made no difference in how quickly and successfully a female bred. However, presence of their mother did lead females to breed sooner when born during high breeding activity, when competition over reproduction is high. Based on these results, potential loss of reproductive success from leaving the natal group does not seem to be the main driver of philopatry in female house mice. The effect of the presence of mothers suggests that benefiting from established social connections promotes breeding in the natal group. Mothers providing benefits also implies a lack of conflict between generations, which will be important for the development of stable social groups.
A point cloud-based deep learning strategy for protein–ligand binding affinity prediction
Authors: Wang Yeji , Wu Shuo , Duan Yanwen , Huang Yong 
Published: October 2021

AbstractThere is great interest to develop artificial intelligence-based protein–ligand binding affinity models due to their immense applications in drug discovery. In this paper, PointNet and PointTransformer, two pointwise multi-layer perceptrons have been applied for protein–ligand binding affinity prediction for the first time. Three-dimensional point clouds could be rapidly generated from PDBbind-2016 with 3772 and 11 327 individual point clouds derived from the refined or/and general sets, respectively. These point clouds (the refined or the extended set) were used to train PointNet or PointTransformer, resulting in protein–ligand binding affinity prediction models with Pearson correlation coefficients R = 0.795 or 0.833 from the extended data set, respectively, based on the CASF-2016 benchmark test. The analysis of parameters suggests that the two deep learning models were capable to learn many interactions between proteins and their ligands, and some key atoms for the interactions could be visualized. The protein–ligand interaction features learned by PointTransformer could be further adapted for the XGBoost-based machine learning algorithm, resulting in prediction models with an average Rp of 0.827, which is on par with state-of-the-art machine learning models. These results suggest that the point clouds derived from PDBbind data sets are useful to evaluate the performance of 3D point clouds-centered deep learning algorithms, which could learn atomic features of protein–ligand interactions from natural evolution or medicinal chemistry and thus have wide applications in chemistry and biology.
iProbiotics: a machine learning platform for rapid identification of probiotic properties from whole-genome primary sequences
Authors: Sun Yu , Li Haicheng , Zheng Lei , Li Jinzhao , Hong Yan , Liang Pengfei , Kwok Lai-Yu , Zuo Yongchun , Zhang Wenyi , Zhang Heping 
Published: October 2021

Abstract
Lactic acid bacteria consortia are commonly present in food, and some of these bacteria possess probiotic properties. However, discovery and experimental validation of probiotics require extensive time and effort. Therefore, it is of great interest to develop effective screening methods for identifying probiotics. Advances in sequencing technology have generated massive genomic data, enabling us to create a machine learning-based platform for such purpose in this work. This study first selected a comprehensive probiotics genome dataset from the probiotic database (PROBIO) and literature surveys. Then, k-mer (from 2 to 8) compositional analysis was performed, revealing diverse oligonucleotide composition in strain genomes and apparently more probiotic (P-) features in probiotic genomes than non-probiotic genomes. To reduce noise and improve computational efficiency, 87 376 k-mers were refined by an incremental feature selection (IFS) method, and the model achieved the maximum accuracy level at 184 core features, with a high prediction accuracy (97.77%) and area under the curve (98.00%). Functional genomic analysis using annotations from gene ontology (GO), Kyoto Encyclopedia of Genes and Genomes (KEGG) and Rapid Annotation using Subsystem Technology (RAST) databases, as well as analysis of genes associated with host gastrointestinal survival/settlement, carbohydrate utilization, drug resistance and virulence factors, revealed that the distribution of P-features was biased toward genes/pathways related to probiotic function. Our results suggest that the role of probiotics is not determined by a single gene, but by a combination of k-mer genomic components, providing new insights into the identification and underlying mechanisms of probiotics. This work created a novel and free online bioinformatic tool, iProbiotics, which would facilitate rapid screening for probiotics.
Automated left ventricular dimension assessment using artificial intelligence
Authors: Stowell C , Howard J , Cole G , Ananthan K , Demetrescu C , Pearce K , Rajani R , Sehmi J , Vimalesvaran K , Kanaganayagam S , Ghosh A , Chambers J , Rana B , Francis D , Shun-Shin M 
Published: October 2021

Abstract

Background and purpose
Artificial intelligence (AI) has the potential to greatly improve efficiency and reproducibility of quantification in echocardiography, but to gain widespread use it must both meet expert standards of excellence and have a transparent methodology. We developed an online platform to enable multiple collaborators to annotate medical images for training and validating neural networks.

Methods
Using our online collaborative platform 9 expert echocardiographers labelled 2056 images that comprised the training dataset. They labelled the four points from where the standard parasternal long axis (PLAX) measurements (interventricular septum, posterior wall, left ventricular dimension) would be made. Using these labelled images we trained a 2d convolutional neural network to replicate these labels. Separately, we curated an external validation dataset of the systolic and diastolic frames of 100 PLAX acquisitions. Each of these images were labelled twice by 13 different experts, and the average of the 26 measurements was taken as the consensus standard.
We then compared the individual experts and the AI measurements on the external validation dataset to the consensus standard, and calculated the precision standard deviation (SD) of the signed differences from the consensus standard.

Results
For diastolic septum thickness, the AI had a precision SD of 1.8 mm (ICC 0.81; 95% CI 0.73 to 0.97), compared with 2.0 mm for the individual experts (ICC 0.64; 95% CI 0.57 to 0.72). For diastolic posterior wall thickness, the AI had a precision SD 1.4 mm (ICC 0.54; 95% CI 0.38 to 0.66), and the individual experts 2.2 mm (ICC 0.37; 95% CI 0.29 to 0.46).
The AI's precision SD for left ventricular internal dimension was 3.5 mm (ICC 0.93, 95% CI 0.90 to 0.94), and for individual experts was 4.4mm (ICC 0.82, 95% CI 0.78 to 0.95). Both the experts and AI performed better in diastole than systole (precision SD AI 2.5mm vs 4.3mm, p&lt;0.0001; experts 3.3mm vs 5.3mm, p&lt;0.0001).

Conclusions
AI trained by a group of echocardiography experts was able to perform PLAX measurements which matched the reference standard more closely than any individual expert's own measurements.
This open, collaborative approach may be a model for the development of AI that is explainable to, and trusted by clinicians.

Funding Acknowledgement
Type of funding sources: Public grant(s) – National budget only. Main funding source(s): NIHR Imperil BRC ITMATDr Howard was additionally funded by Wellcome. Online collaborative platformResults of AI and experts
Association between cardiac pathology and outcomes of patients with COVID-19 using a hand-held ultrasound
Authors: Dadon Z , Levi N , Orlev A , Belman D , Alpert E A , Steinmetz Y , Wolak A , Glikson M , Gottlieb S , Butnaru A 
Published: October 2021

Abstract

Background
The association between COVID-19 infection and the cardiovascular system has been well described. Strict precautions limit the use of formal echocardiography in this setting. Information on the importance of the utilization of a hand-held point-of-care cardiac ultrasound (POCCUS) for cardiac evaluation in these patients is scarce.

Objective
To investigate the utilization of hand-held echocardiography in COVID-19 hospitalized patients and the association between cardiac pathologies and outcomes.

Methods
Consecutive patients diagnosed with COVID-19 underwent POCCUS evaluation using a hand-held ultrasound within 24 hours of admission at our institute, throughout March-May 2020. According to the POCCUS results, the patients were divided into two groups: 'Normal' and 'Abnormal' (including left or right ventricular dysfunction or enlargement, or moderate/severe valvular regurgitation/stenosis).

Results
Among 102 patients, 26 (25.5%) had an abnormal POCCUS study. They were older, with more co-morbidities, cardiovascular disease history, chronic medical therapy, and more severe presenting symptoms, as compared to the group with a normal echocardiography exam. Individual and composite endpoints (advanced ventilatory support, acute decompensated heart failure, shock, or death) are presented in Table 1. Multivariate logistic regression analysis adjusting for pertinent variables revealed that abnormal echocardiography at presentation was independently associated with the composite endpoint OR=4.63 (95% CI 1.51–14.15, p=0.007).

Conclusions
Abnormal echocardiography results in COVID-19 infection settings are associated with a higher burden of medical comorbidities and independently predict major adverse endpoints. Hand-held POCCUS at presentation can be utilized as an important tool for risk stratification for hospitalized COVID-19 patients.

Funding Acknowledgement
Type of funding sources: Private hospital(s). Main funding source(s): SZMC Scientific