bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Role of Computational Chemistry in Discovering and Understanding Organic Photocatalysts for Renewable Fuel Synthesis
Authors: Prentice Andrew W. , Zwijnenburg Martijn A. 
Published: June 2021

In this review the role computational chemistry plays in helping to rationalize the ability of organic materials, such as conjugated polymers, to drive photocatalytic water splitting and CO2 reduction, and the discovery of new organic photocatalysts, is reviewed. The ways in which organic photocatalysts differ from their inorganic counterparts, the mechanism by which such materials, when illuminated, reduce protons or CO2 and oxidize water or sacrificial donors, and how this can be studied using computational methods, as well as the high‐throughput virtual screening of organic materials as photocatalysts, are discussed. Finally, the current opportunities and challenges associated with studying photocatalysts computationally, are examined.
Transparent Power‐Generating Windows Based on Solar‐Thermal‐Electric Conversion
Authors: Zhang Qihao , Huang Aibin , Ai Xin , Liao Jincheng , Song Qingfeng , Reith Heiko , Cao Xun , Fang Yueping , Schierning Gabi , Nielsch Kornelius , Bai Shengqiang , Chen Lidong 
Published: June 2021

AbstractIntegrating transparent solar‐harvesting systems into windows can provide renewable on‐site energy supply without altering building aesthetics or imposing further design constraints. Transparent photovoltaics have shown great potential, but the increased transparency comes at the expense of reduced power‐conversion efficiency. Here, a new technology that overcomes this limitation by combining solar‐thermal‐electric conversion with a material's wavelength‐selective absorption is presented. A wavelength‐selective film consisting of Cs0.33WO3 and resin facilitates high visible‐light transmittance (up to 88%) and outstanding ultraviolet and infrared absorbance, thereby converting absorbed light into heat without sacrificing transparency. A prototype that couples the film with thermoelectric power generation produces an extraordinary output voltage of ≈4 V within an area of 0.01 m2 exposed to sunshine. Further optimization design and experimental verification demonstrate high conversion efficiency comparable to state‐of‐the‐art transparent photovoltaics, enriching the library of on‐site energy‐saving and transparent power generation.
Clinical outcomes after 4.5 years of eliglustat therapy for Gaucher disease type 1: Phase 3 ENGAGE trial final results
Authors: Mistry Pramod K. , Lukina Elena , Ben Turkia Hadhami , Shankar Suma P. , Baris Feldman Hagit , Ghosn Marwan , Mehta Atul , Packman Seymour , Lau Heather , Petakov Milan , Assouline Sarit , Balwani Manisha , Danda Sumita , Hadjiev Evgueniy , Ortega Andres , Foster Meredith C. , Gaemers Sebastiaan J. M. , Peterschmitt M. Judith 
Published: June 2021

AbstractEliglustat, an oral substrate reduction therapy, is approved for eligible adults with Gaucher disease type 1. In the Phase 3 ENGAGE trial of previously untreated adults with Gaucher disease type 1, eliglustat‐treated patients had statistically significant improvements in organ volumes and hematologic parameters compared with placebo in the 9‐month primary analysis. We report final outcomes by time on eliglustat among all patients who participated in the ENGAGE trial and extension. No patient deteriorated clinically or withdrew due to adverse events; 39/40 patients entered the open‐label extension period and 34/40 (85%) remained in the trial until completion or switching to commercial eliglustat after its approval (2.3–6 years). Clinically meaningful improvements in Gaucher disease manifestations were seen in all patients concomitant with reductions in pathological lipid substrate levels (glucosylceramide and glucosylsphingosine). Among patients with 4.5 years of eliglustat exposure, mean spleen volume decreased by 66% (from 17.1 to 5.8 multiples of normal [MN], n = 13), mean liver volume decreased by 23% (from 1.5 to 1.1 MN, n = 13), mean hemoglobin increased 1.4 g/dl (from 11.9 to 13.4 g/dl, n = 12), mean platelet count increased by 87% (from 67.6 to 122.6 × 109/L, n = 12), median chitotriosidase decreased by 82% (from 13 394 to 2312 nmol/h/ml, n = 11), median glucosylceramide decreased by 79% (from 11.5 to 2.4 μg/ml, n = 11), median glucosylsphingosine decreased by 84% (from 518.5 to 72.1 ng/ml, n = 10), and mean spine T‐score increased from −1.07 (osteopenia) to −0.53 (normal) (n = 9). The magnitude of improvement in Gaucher disease manifestations and biomarkers over time was similar among the full trial cohort. Eliglustat was well‐tolerated and led to clinically significant improvements in previously untreated patients with Gaucher disease type 1 during 4.5 years of treatment.
Nonlethal presentations of CYP26B1‐related skeletal anomalies and multiple synostoses syndrome
Authors: Grand Katheryn , Skraban Cara M. , Cohen Jennifer L. , Dowsett Leah , Mazzola Sarah , Tarpinian Jennifer , Bedoukian Emma , Nesbitt Addie , Denenberg Beth , Lulis Lauren , Santani Avni , Zackai Elaine H. , Deardorff Matthew A. 
Published: June 2021

AbstractRetinoic acid exposures as well as defects in the retinoic acid‐degrading enzyme CYP26B1 have teratogenic effects on both limb and craniofacial skeleton. An initial report of four individuals described a syndrome of fetal and infantile lethality with craniosynostosis and skeletal anomalies caused by homozygous pathogenic missense variants in CYP26B1. In contrast, a 22‐year‐old female was reported with a homozygous missense pathogenic variant in CYP26B1 with complex multisuture craniosynostosis and intellectual disability, suggesting that in some cases, biallelic pathogenic variants of CYP26B1 may be compatible with life. Here we describe four additional living individuals from two families with compound heterozygous pathogenic missense variants in CYP26B1. Structural assessment of these additional missense variants places them further from the catalytic site and supports a model consistent with milder nonlethal disease. In addition to previously reported findings of multisuture craniosynostosis, conductive hearing loss, joint contractures, long slender fingers, camptodactly, broad fingertips, and developmental delay/intellectual disability, skeletal imaging in our cases also revealed gracile long bones, gracile ribs, radioulnar synostosis, and carpal and/or tarsal fusions. These individuals broaden the phenotypic range of biallelic pathogenic variants in CYPB26B1 and most significantly clarify that mortality can range from perinatal lethality to survival into adulthood.
Viewing VictorMcKusick's legacy through the lens of his bibliography
Authors: Rasmussen Sonja A. , Pomputius Ariel , Amberger Joanna S. , Hamosh Ada 
Published: June 2021

AbstractVictor McKusick's contributions to the field of medical genetics are legendary and include his contributions as a mentor, as creator ofMendelian Inheritance in Man(now Online Mendelian Inheritance in Man [OMIM®]), and as a leader in the field of medical genetics. McKusick's full bibliography includes 772 publications. Here we review the 453 papers authored by McKusick and indexed in PubMed, from his earliest paper published in theNew England Journal of Medicinein 1949 to his last paper published inAmerican Journal of Medical Genetics Part Ain 2008. This review of his bibliography chronicles McKusick's evolution from an internist and cardiologist with an interest in genetics to an esteemed leader in the growing field of medical genetics. Review of his bibliography also provides a historical perspective of the development of the discipline of medical genetics. This field came into its own during his lifetime, transitioning from the study of interesting cases and families used to codify basic medical genetics principles to an accredited medical specialty that is expected to transform healthcare. Along the way, he helped to unite the fields of medical and human genetics to focus on mapping the human genome, culminating in completion of the Human Genome Project. This review confirms the critical role played by Victor McKusick as the founding father of medical genetics.
DUAL‐energy computed tomography findings in a case of COVID‐19
Authors: Okano Hiromu , Furuya Ryosuke , Mishima Sena , Shimada Kosuke , Umeda Sayo , Michishita Takahiro , Minami Sakura , Suzuki Naoya , Hayakawa Sho , Otsuka Tsuyoshi , Miyazaki Hiroshi 
Published: June 2021

BackgroundCOVID‐19 pneumonia has lesions with a decreased blood flow. Dual‐energy computed tomography is suitable to elucidate the pathogenesis of COVID‐19 pneumonia because it highlights the blood flow changes in organs. We report the dual‐energy computed tomography findings of a successfully treated case of COVID‐19 pneumonia.Case PresentationAn obese 49‐year‐old man with COVID‐19 pneumonia was transferred from another hospital on day 11 after onset of illness. Although he was hypoxemic (PaO2/FiO2 = 100), tracheal intubation was not performed after anticipating difficulty in weaning from mechanical ventilation. Prone position therapy and nasal high flow therapy were administered, and the patient was discharged after his condition improved. Dual‐energy computed tomography was performed three times during hospitalization, and it revealed improvement in the blood flow defect, unlike plain computed tomography that did not show much improvement.ConclusionDual‐energy computed tomography can assess perfusion in COVID‐19 pneumonia in real time and may be able to predict its severity.
Pinecone particles filled polybenzoxazine composites: Thermomechanical and mechanical properties
Authors: Nawaz Imran Rab , Wang Ting , Gorar Athar Ali Khan , Soomro Adnan Ghani , Sami Syed Kamran , Shah Ahmer Hussain , Wang Jun , Liu Wen‐Bin , Sultan Syed Haseeb , Babar Aijaz Ahmed , Dayo Abdul Qadeer 
Published: June 2021

AbstractIn the current study, 1 wt%, NaOH treated pine cone (ATPC) particles composites with bisphenol‐A aniline based benzoxazine (BA‐a) matrix were prepared by isothermal compression method. Ultimate impacts of ATPC reinforcement on the thermomechanical, tensile, flexural, and impact properties of the composites were studied by using a dynamic mechanical analyzer (DMA), a Universal testing machine, and a Tinius‐Olsen impact device, respectively. The thermal stability of ATPC particles was remarkably increased, TGA confirmed that particles will not be degraded during the curing. The DMA results of 30 wt% ATPC reinforced composites confirmed that the glass transition temperature, storage modulus, and loss modulus were 22°C, 2510, and 250 MPa higher than the neat matrix, respectively. In addition, the impact strength of the 30 wt% ATPC reinforced composites was nearly 3 times higher than the neat matrix, which confirmed that the matrix's brittleness is reduced, similar observation was confirmed by the Brostow and coworkers empirical model. Moreover, a gradual rise in the tensile and flexural properties was also recorded. We can easily conclude from the studied parameters that the ATPC particles can be used as a sustainable agro‐waste in polymeric composites.
Multiscale investigation on molecular structure and mechanical properties of thermal‐treated rigid polyurethane foam under high temperature
Authors: He Yannan , Qiu Dacheng , Yu Zhiqiang 
Published: June 2021

AbstractIn order to study the relationship between the molecular structure and mechanical properties of rigid polyurethane foam (RPUF) during the mechanical and chemical failure process, the variation of the molecular structure and mechanical properties of RPUF treated in temperature range of 323–473 K were characterized by both theoretical and experimental methods. The molecular structure stability of RPUF varied with thermal treatment temperature was characterized by density functional theory method. The mechanical properties of base material of RPUF were simulated by means of molecular dynamics (MD) simulation. Then the related parameters obtained from the MD simulation were assigned into a representative volume element model of RPUF for the finite element analysis. The results indicated that the vibrational frequencies of isocyanate groups and amino acid ester groups in RPUF molecule increased while the molecular orbital energy gap of RPUF decreased with the increase of treatment temperature. It indicated that the RPUF molecule had high chemical reactivity at high temperature. The results of the multiscale simulation of mechanical properties showed that the defects and voids in RPUF generated under high temperature would grow with the increase of thermal treatment temperature, which intensified the stress concentration in RPUF and decreased the tensile properties of RPUF.
Meso‐substituted boron‐dipyrromethene compounds: synthesis, tunable solid‐state emission, and application in blue‐driven LEDs
Authors: Liu Hao , Su Huan , Chen Zhiyuan , Zhu Senqiang , Liu Rui , Zhu Hongjun 
Published: June 2021

AbstractIn this work, we depict the synthesis and characterization of a series of meso‐substituted boron‐dipyrromethene (BODIPY) compounds. Their optical and electrochemical properties were investigated systematically. All these compounds exhibited intense absorption bands in the ultraviolet (UV) and visible regions, which arise from the π–π* transitions based on their BODIPY core segments. By comparing electron‐withdrawing substituents and electron‐donating substituents, we found that these compounds exhibited some similar photophysical properties but exhibited different fluorescence in the solid state. All compounds were highly emissive in dichloromethane at room temperature (λem = 512–523 nm, ΦPL > 0.9). When these compounds were applied in blue‐driven light‐emitting diodes (LEDs) as light‐emitting materials, the devices showed luminescence efficiency ranging from 1.09 to 34.13 lm/W. Their luminescence and electrochemical properties could be used for understanding the structure–property relationship of BODIPY compounds and developing functional fluorescent materials.
Environmental transparency and investors' risk perception: Cross‐country evidence on multinational corporations' sustainability practices and cost of equity
Authors: Yu Ellen Pei‐yi , Tanda Alessandra , Luu Bac Van , Chai Dominic H. 
Published: June 2021

AbstractWe explore whether a greater amount of environmental disclosure can reduce a firm's ex ante cost of equity. This could occur because the quantity of environmental information changes investors' risk perception of the company, thereby influencing its ex ante cost of equity. Our study is a cross‐country analysis of 1481 multinational corporations (MNCs) across 43 countries and territories from 2013 to 2019. Firstly, we measure investors' risk perception as a firm's ex ante cost of equity by employing five different valuation models, all based on equity analysts' forecasted data. We then investigate whether large quantities of environmental information disclosed by an MNC affect its ex ante cost of equity. We find evidence that investors price the amount of environmental disclosure. More environmental disclosure decreases a firm's ex ante cost of equity because it lessens investors' information asymmetry. However, this relationship is non‐linear. Once the amount of environmental disclosure data exceeds a certain threshold level, a firm's ex ante cost of equity will rise again. Our empirical results also suggest that non‐financial factors at the country level play a role in shaping how investors perceive a firm's riskiness. Locating the firm in a country with better environmental performance and a higher score of the human development index can reduce investors' risk perception and result in a lower ex ante cost of equity. A policy implication of our findings is that a global standardised and effective corporate sustainability reporting is needed to provide investors a more holistic view for evaluating the riskiness of their investments.
Endodontic and Periodontal Treatment of Complete Buccal Root and Apex Exposition: A Challenging Case Report With 17 Months Follow‐Up
Authors: Kahn Sérgio , Dias Alexandra Tavares , Nobre Vitor , de Oliveira Larissa Zarjitsky , Fernandes Gustavo Vicentis de Oliveira 
Published: June 2021

IntroductionThis case report demonstrated a challenging clinical case addressed within a multidisciplinary approach to achieve its maintenance, even though had a poor prognosis. It was associated with the endodontic treatment with mucogingival techniques, including periodontal microsurgery and connective tissue graft.Case PresentationA patient presented a deep gingival recession with the apex‐exposed non‐vital tooth with interproximal bone loss (RT2) and without mobility. The treatment involved an initial endodontic approach and periodontal therapy (scaling and root planing), microsurgical techniques with coronally advanced flap, root preparation with PrefGel (24% EDTA), enamel matrix derivatives (Emdogain), and connective tissue graft. As a clinical result, it was verified an increase of keratinized tissue width and gingival thickness, and root coverage (RC), reaching good esthetics and a stable result after 17 months.ConclusionThe correct diagnosis and technique selection may affect directly the outcome, especially in challenging cases. Even though there was a poor prognosis, an adequate treatment plan, patient cooperation, and technique mastery help to achieve a high level of RC, esthetic recovering, and successful outcome.
Key Factors During the Milling Stage of the Seed‐assisted and Solvent‐free Synthesis of MFI and Catalytic Behavior in the Alkylation of Phenol with Tert‐butyl Alcohol
Authors: Tatiana García‐Sánchez Julieth , Darío Mora‐Vergara Iván , Molina‐Velasco Daniel Ricardo , Antonio Henao‐Martínez José , Gabriel Baldovino‐Medrano Víctor 
Published: June 2021

AbstractThe mechanochemical synthesis of zeolites reduces the generation of liquid residues and gaseous pollutants. Herein, MFI zeolites were synthesized by a seed‐assisted mechanochemical pathway. The effect of different synthesis variables, the Na2O/SiO2 and H2O/SiO2 molar ratios and the milling time and speed, and their interactions on physicochemical properties and catalytic performance on alkylation of phenol with tert‐butyl alcohol were studied. Results showed that the Na2O/SiO2 molar ratio may direct the synthesis to the preferential production of MOR instead of MFI. Also, the milling time and speed and their interaction, i. e., (milling time)×(milling speed), impacted the texture of MFI. Meanwhile, the triple interaction, (milling time)×(milling speed)×(H2O/SiO2 molar ratio), changed the concentration of Lewis acid sites. These effects were rationalized by considering that sodium can act as a structure directing agent during the mechanochemical synthesis of MFI while also promoting the incorporation of aluminum to its structure. Meanwhile, milling time and speed were non‐linearly correlated to the milling energy required for forming the aluminosilicate precursor that crystallizes during the hydrothermal stage of the process. Overall, all the mechanochemically synthesized zeolites were less crystalline than both the seed and a sol‐gel synthesized MFI. The catalytic behavior of the mechanochemical MFI was positively correlated with both the density of acid sites and with the concentration of Brønsted sites.
Five Novel Pterocarpan Derivatives from Sophora flavescens
Authors: Lu Kai‐Zhou , Feng Zi‐Ming , Yuan Xiang , Yang Ya‐Nan , Jiang Jian‐Shuang , Zhang Xu , Zhang Pei‐Cheng 
Published: June 2021

Main observation and conclusionFive novel pterocarpan derivatives (1—5) and three known pterocarpans were isolated from the roots of Sophora flavescens Ait. Their structures were elucidated based on extensive spectroscopic data (UV, IR, 1D and 2D NMR, and HR‐ESI‐MS). Notably, compounds 1—5 were the first reported natural products, which possess unique pterocarpan‐glucose‐long chain aliphatic acid structures. The kinds of aliphatic acids were determined by comparison with authentic aliphatic acids using HPLC‐ELSD analysis after acid hydrolysis. The absolute configurations of 1—5 were confirmed by analysis of their ECD spectra. All compounds were evaluated against lipopolysaccharide (LPS)‐induced TNF‐α production in RAW264.7 cells, and compound 1 showed significant inhibitory activity with inhibition rate of 86.22%, IC50 = 0.79 μmol/L (dexamethasone as positive control, inhibition rate of 71.38%).
Defibrillation threshold of internal cardioversion prior to ablation predicts atrial fibrillation recurrence
Authors: Sawasaki Kohei , Inden Yasuya , Hosoya Natsuko , Muto Masahiro , Murohara Toyoaki 
Published: June 2021

AbstractBackgroundMany studies have reported the predictors of atrial fibrillation (AF) recurrence after persistent AF (peAF) ablation. However, the correlation between the atrial defibrillation threshold (DFT) for internal cardioversion (IC) and AF recurrence rate is unknown. Here we investigated the relationship between the DFT prior to catheter ablation for peAF and AF recurrence.HypothesisDFT prior to ablation was the predictive factor for AF recurrence after peAF ablation.MethodsFrom June 2016 to May 2019, we enrolled 82 consecutive patients (mean age, 65.0 ± 12.4 years), including 45 with peAF and 37 with long‐standing peAF, at Hamamatsu Medical Center. To assess the DFT, we performed IC with gradually increasing energy prior to radiofrequency application.ResultsForty‐nine and 33 patients showed DFT values less than or equal to 10 J (group A) and greater than 10 J or unsuccessful defibrillation (group B). During the mean follow‐up duration of 20.5 ± 13.1 months, patients in group B showed significantly higher AF recurrence rates than those in group A after the ablation procedure (p = .017). Multivariate analysis revealed that DFT was the only predictive factor for AF recurrence (odds ratio, 1.07; 95% CI, 1.00–1.13, p = .047).ConclusionsThe DFT for IC was among the strongest prognostic factors in the peAF ablation procedure.