bluuebunny/crossref_metadata_2025 huggingface dataset:
SrO-layer insertion in Ruddlesden–Popper Sn-based perovskite enables efficient CO2 electroreduction towards formate
Authors: Zhao Jing , Zhang Peng , Li Lulu , Yuan Tenghui , Gao Hui , Zhang Gong , Wang Tuo , Zhao Zhi-Jian , Gong Jinlong
Published: July 2022

This paper describes how the insertion of a SrO-layer in Ruddlesden–Popper Sr2SnO4 perovskite electrocatalysts promotes CO2 reduction towards formate via *OCHO intermediate. A faradaic efficiency of 83.7% and stability for over 24 h were obtained.
Adaptive coordination assemblies based on a flexible tetraazacyclododecane ligand for promoting carbon dioxide fixation
Authors: Li Shaochuan , Liu Caiping , Chen Qihui , Jiang Feilong , Yuan Daqiang , Sun Qing-Fu , Hong Maochun
Published: July 2022

A series of coordination hosts were prepared and their applications in CO2fixation were studied.
Sensing of COVID-19 spike protein in nasopharyngeal samples using a portable surface plasmon resonance diagnostic system
Authors: Saada Hiba , Pagneux Quentin , Wei James , Live Ludovic , Roussel Alain , Dogliani Alexis , Die Morini Lycia , Engelmann Ilka , Alidjinou Enagnon Kazali , Rolland Anne Sophie , Faure Emmanuel , Poissy Julien , Labreuche Julien , Lee Gil , Li Peng , Curran Gerard , Jawhari Anass , Yunda Jhonny A. , Melinte Sorin , Legay Axel , Gala Jean-Luc , Devos David , Boukherroub Rabah , Szunerits Sabine
Published: July 2022

Rapid, yet sensitive and accurate testing concepts are critical in the control of spreading viral diseases.
Anion exchange membrane water electrolysis using Aemion™ membranes and nickel electrodes
Authors: Khataee Amirreza , Shirole Anuja , Jannasch Patric , Krüger Andries , Cornell Ann
Published: July 2022

Anion exchange membrane water electrolysis (AEMWE) is a potentially low-cost and sustainable technology for hydrogen production that combines the advantages of proton exchange membrane and traditional alkaline water electrolysis systems.
Improving poly(arylene piperidinium) anion exchange membranes by monomer design
Authors: Pan Dong , Bakvand Pegah Mansouri , Pham Thanh Huong , Jannasch Patric
Published: July 2022

Poly(arylene alkylene piperidinium)s show greatly improved alkaline stability and ion conductivity in comparison to current state of the art poly(arylene piperidinium)s.
Recent advances of non-lithium metal anode materials for solid-state lithium-ion batteries
Authors: Liu Chuanbang , Sun Jichang , Zheng Penglun , Jiang Lan , Liu Huaiyin , Chai Jingchao , Liu Quanyi , Liu Zhihong , Zheng Yun , Rui Xianhong
Published: July 2022

This review, for the first time, systematically summarizes the application of C, Si, Sn, Bi, metal hydrides and lithium titanate as anode materials in solid-state lithium batteries.
Enhanced oxygen evolution catalyzed by in situ formed Fe-doped Ni oxyhydroxides in carbon nanotubes
Authors: Chen Dandan , Sun Qiuhong , Han Cheng , Guo Yuanyuan , Huang Qi , Goddard William A. , Qian Jinjie
Published: July 2022

In this work, rod-like NiOF-1 is synthesized and converted into hollow NiOF-1-Fe with etching effect. After pyrolysis, FeNi3 particles within in situ formed carbon nanotubes on hollow carbon nanorods are proposed as an efficient OER electrocatalyst.
A dual-functional interlayer for Li–S batteries using carbon fiber film cladded electron-deficient Li2B4O7
Authors: Dai Xin , Zou Kunyang , Jing Weitao , Xu Peng , Sun Junjie , Guo Shengwu , Tan Qiang , Liu Yongning , Zhou Tengfei , Chen Yuanzhen
Published: July 2022

An Li2B4O7 cladded carbon nanofiber membrane has been designed as an interlayer for Li–S batteries. Due to abundant electronic deficiencies [BO3] in Li2B4O7, the enhanced electrochemical performance of Li–S batteries was achieved.
Vitamin K3 inhibits FtsZ assembly, disrupts the Z-ring in Streptococcus pneumoniae and displays anti-pneumococcal activity
Authors: Pushpakaran Athira , Battaje Rachana Rao , Panda Dulal
Published: July 2022

The respiratory pathogen, Streptococcus pneumoniae has acquired multiple-drug resistance over the years. An attractive strategy to combat pneumococcal infection is to target cell division to inhibit the proliferation of S. pneumoniae. This work presents Vitamin K3 as a potential anti-pneumococcal drug that targets FtsZ, the master coordinator of bacterial cell division. Vitamin K3 strongly inhibited S. pneumoniae proliferation with a minimum inhibitory concentration (MIC) and a minimum bactericidal concentration (MBC) of 6 μg/ml. Vitamin K3 disrupted the Z-ring localization in both S. pneumoniae and Bacillus subtilis within 30 min of treatment, while the membrane integrity and nucleoid segregation remain unchanged. Several complementary experiments showed that Vitamin K3 inhibits the assembly of purified S. pneumoniae FtsZ (SpnFtsZ) and induces conformational changes in the protein. Interestingly, Vitamin K3 interfered with GTP binding onto FtsZ and increased the GTPase activity of FtsZ polymers. The intrinsic tryptophan fluorescence of SpnFtsZ revealed that Vitamin K3 delays the nucleation of FtsZ polymers and reduces the rate of polymerization. In the presence of a non-hydrolyzable analog of GTP, Vitamin K3 did not show inhibition of FtsZ polymerization. These results indicated that Vitamin K3 induces conformational changes in FtsZ that increase GTP hydrolysis and thereby, destabilize the FtsZ polymers. Together, our data provide evidence that Vitamin K3 derives its potent anti-pneumococcal activity by inhibiting FtsZ assembly.
Analysis for magnetic field disturbance of modular multilevel converter based high voltage direct current (MMC‐HVDC) converter valve
Authors: Qi Lei , Wang Muxue , Zhang Xiangyu , Shen Hong , Wang Hongyu , Jiao Chongqing
Published: July 2022

The standardised design and operational reliability enhancement of the flexible DC converter valve are impending with the construction of high shares of renewables and power electronics power system. A power frequency magnetic field calculation model able to obtain the electromagnetic disturbance at the submodule (SM) drive board during normal operation of a flexible DC converter valve is presented. Hundreds of SMs with complex structures in a converter valve tower are simplified by the equivalent to the line current to fulfil calculation accuracy requirements. In addition, a random function is employed to simulate the non‐sequential switching process of the SMs. By comparing the calculated results with the measured data obtained from the SM equivalent operation experiment of 2200 V/2150 A, the validity of the calculation model is confirmed. According to the final calculations, the influence of non‐sequential switching cannot be ignored when recognising the time‐domain distribution features of the power frequency magnetic field of the drive board. However, engineering design can be guided only by the power frequency magnetic field intensity of the drive board calculated based on SM’s full removal in the valve tower.
Performance evaluation of software‐defined wide area network based on queueing theory
Authors: Ibrahim Hussein Samaa Adel , Zaki Fayez Wanis , Ashour Mohammed M.
Published: July 2022

Software‐defined wide area network (SD‐WAN) is part of wider technologies of software‐defined networking (SDN). SDN is one of the pivotal network management approaches that abstracts the underlying network infrastructure away from its applications. SDN allows for the centralisation of network intelligence. That allows higher network automation, the simplification of operations, the provisioning, the monitoring, and the troubleshooting. These days, data volume that enterprises and users make is growing rapidly and continuously. As a result, wide area networks are growing increasingly and they are becoming very complicated to manage and monitor using traditional tools. So, many enterprises are interested in developing SD‐WAN and benefiting from its advantages. To achieve this goal, a proposed model for the SD‐WAN network will be presented based on the queueing theory; then, the proposed model will be analysed using the Quasi‐birth–death approach to evaluate traffic behaviour of a proposed queueing model for Poisson distribution in the SD‐WAN. Moreover, it compares Poisson to phase type distribution via calculating some parameters that influence traffic behaviour of those distributions in the SD‐WAN. The analysis results indicate that the proposed queueing model displays a more accurate SD‐WAN controller performance than the existing ones.
Benchmarking the ab initio hydrogen equation of state for the interior structure of Jupiter
Authors: Mazevet S. , Licari A. , Soubiran F.
Published: July 2022

Context. Juno can currently measure Jupiter’s gravitational moments to unprecedented accuracy, and models for the interior structure of the planet are thus being put to the test. While equations of state (EOSs) based on first principles or ab initio simulations are available and used for the two most abundant elements constituting the envelope, hydrogen and helium, significant discrepancies remain regarding the predictions of the inner structure of Jupiter. The differences are severe enough to clutter the analysis of Juno’s data and even cast doubts on the usefulness of these computationally expensive EOSs for the modeling of the interior of Jupiter and exoplanets at large.

Aims. Using our newly developed EOSs for hydrogen and helium, we asses the ab initio EOSs currently available and establish their efficiency at predicting the interior structure of Jupiter in a two-layer model. We paid particular attention to the calculation of the total entropy for hydrogen. It is required to calculate the convective H–He envelope but is a derived quantity from ab initio simulations.

Methods. The ab initio EOSs used in this work are based on a parameterization of the ab initio simulation points using a functional form of the Helmholtz free energy. The current paper carries on from our previous, recently published work. Compared to previous ab initio EOSs available, the approach used here provides an independent means of calculating the entropy that was recently pointed out as deficient in some ab initio results.

Results. By adjusting our free energy parameterization to reproduce previous ab initio EOS behavior, we identify the source of the disagreement previously reported for the interior structure of Jupiter. We further point to areas where care should be taken when building EOSs for the modeling of giant planets. This concerns the interpolation between the ab initio results and the physical models used to cover the low-density range, as well as the interpolation of the ab initio simulation results at high densities. This sensitivity falls well within the uncertainties of the ab initio simulations. This suggests that hydrogen EOSs should be carefully benchmarked using a simple planetary model before being used in the more advanced planetary models needed to interpret the Juno data. We finally provide an updated version of our recently published ab initio hydrogen EOS.
The Effect of Natural Aromatase Blocker on the Growth Comb and Body Weight of Layer Chicken
Authors: Fitrawan Yuneldi Rizki , Mona Airin Claude , Saragih Hendry T. S. , Astuti Pudji
Published: July 2022

The aim of this research is to evaluate the effect of Anadara granosa shell powder as a natural aromatase blocker (NAB) and zinc sulfate (ZnSO4) on the growth of the length comb, width comb, and body weight (BW) of layer chicken. This study used 45 DOC of layer’s chickens with 3 treatments and 15 replications, those are; control (T0), clamshell powder Anadara granosa as NAB 0.036 mg/40 g BW (T1), and ZnSO4 0.018 mg / 40 g BW (T2). This treatment was given for 35 days. The data on the growth of length comb, width comb, and BW are measured weekly. The data collected was analyzed using one-way ANOVA at the 95% confidence level with the assistance of SPSS. The results of statistical analysis of the length and width of the comb in the same column showed that T0 was not significantly different (p>0.05) from other treatments. The statistical analysis shows that the length and width of the layer’s chicken comb in the same row at T0, T1 and T2 were significantly different (p<0.05). The results of statistical analysis of the BW in the same column showed that T1 was significantly different (p<0.05) from other treatments. It can be concluded that additional NAB 0.036 mg/40 g BW can increase the body weight of male layer chicken after treatment of 35 days. The administration of NAB and ZnSO4 could not increase the growth of the length and width of layer chicken combs. The growth in length and width of layer chicken combs is very fast in the starter phase.
Chlorogenic Acid Ameliorates Liver Function in Association with Bax Downregulation, P53 Downregulation and Bcl-2 Upregulation in Diabetic Wistar Rat
Authors: Setyaningsih Mayang , Meliala Andreanyta , Cempaka Rita , Arfian Nur
Published: July 2022

Hyperglycemia in Diabetes mellitus (DM) induces oxidative stress and mitochondrial disruptions in the liver, thereby triggering apoptosis through Bcl-2 family signaling. Excessive apoptosis leads to liver dysfunction. Chlorogenic acid (CGA) was elucidated in this study in preventing liver dysfunction as a progression of DM. The diabetic model was conducted in Wistar rats, divided into six groups. Blood examinations were done to measure the levels of blood glucose, SGOT, and SGPT. The liver was harvested for analysis of SOD2, Bax, and Bcl-2 mRNA. A paraffin section was used for p53 immunostaining. Liver dysfunction occurred in the DM 2 months group indicated by higher levels of SGPT and SGOT, higher expression of Bax, and lower expression of Bcl-2 compared to the control group. Giving CGA 12.5 mg/kgBW ameliorated blood glucose and liver enzyme levels, which were associated with lower expression of Bax, lower signaling of p53, and higher expression of Bcl-2 compared to DM 2 months group. Administration of CGA did not affect SOD2 expression in diabetic rats. CGA may attenuate liver dysfunction in diabetic rats through downregulation of Bax and p53, and upregulation of Bcl-2 signaling.
Model of Behavioral Change of Dental Health Social Workers on Community Dental Health Effort Program (UKGM): a qualitative study
Authors: Sutomo Bambang , Sutisna Sulaeman Endang , Akhyar Muhammad , Ratna Devi Sakuntalawati LV
Published: July 2022

Objectives: to analyze behavioral changes in dental health social workers at the Community Dental Health Effort Program (UKGM) in Semarang Regency, Central Java, Indonesia. Background: The dental health social workers are driving figures in the community, are expected to be able to play a role and provide examples in behavioral change in the field of dental health. Design and Methods: This research is a qualitative study with a phenomenological approach. The sampling method was purposive sampling from urban and rural areas. As a participant is : 5 people as dental health social workers from urban areas and 5 people from rural areas, 1 person in charge of the program at the district health office, 2 people from dental health workers at Public Health Center. Data analysis was carried out by holistic analysis of all cases. Results: The level of perceived susceptibility is quite good, the perception of the severity of dental and oral disease has been positive, there are no perceived barriers, there are benefits that are felt after doing self-care, the level of confidence after doing self-care is relatively good. Conclusion: the behavior of dental health social workers in self-care in the field of dental health is not optimal.
Infektion mit dem felinen Leukämievirus – der Weg zur Diagnose
Authors: Giselbrecht Juliana , Bergmann Michèle , Hofmann-Lehmann Regina , Hartmann Katrin
Published: July 2022

Die Infektion mit dem felinen Leukämievirus (FeLV) kommt bei Katzen weltweit vor. Der Verlauf einer Infektion kann unterschiedlich sein und sich über die Zeit verändern. Die komplexe Pathogenese, die Verfügbarkeit vieler verschiedener Testverfahren und die Interpretation der Testergebnisse stellen Tierärzte oftmals vor eine Herausforderung. Katzen mit einer progressiven Infektion (persistierend p27-Antigen-positiv) scheiden FeLV vorwiegend über den Speichel aus und gelten daher als Ansteckungsquelle für andere nicht infizierte Katzen. Schwieriger zu erkennen sind Katzen mit einer regressiven Infektion, da sie mit herkömmlichen Schnelltests (p27-Antigentest) in der Regel nicht erfasst werden und unerkannt bleiben. Dennoch sind diese Katzen FeLV-Träger (Provirus-positiv) und bei Schwächung des Immunsystems kann es zu einer Reaktivierung der Infektion und FeLV-assoziierten klinischen Symptomen kommen. Abortiv infizierte Katzen sind zu keinem Zeitpunkt virämisch, scheiden kein Virus aus und entwickeln keine klinischen Symptome. Eine abortive Infektion kann nur durch den Nachweis von Antikörpern im Blut diagnostiziert werden. Ein neuer Schnelltest zum Nachweis von Antikörpern gegen FeLV-p15E-Antigen wurde kürzlich auf dem europäischen Markt eingeführt und wird gerade evaluiert.
Die Implementierung klinischer Ethikberatung an einer Klinik für Psychiatrie und Psychotherapie
Authors: Wollenburg Lisa Marie , Sarropoulos Andreas , Schweitzer Felizitas , Pollmächer Thomas
Published: July 2022

Ziel der Studie Am Fallbeispiel einer großen deutschen Klinik für Psychiatrie und Psychotherapie soll die Einführung einer klinischen Ethikberatung wissenschaftlich begleitet und die Ergebnisse in die Implementierung integriert werden.

Methodik Als Datengrundlage wurden Mitarbeiterbefragungen zu unterschiedlichen Messzeitpunkten vor und nach der Einführung herangezogen. Die Daten wurden sowohl mithilfe deskriptiver statistischer Methoden ausgewertet als auch inferenzstatistisch auf ihre Signifikanz überprüft.

Ergebnisse Schon vor der Einführung hielt der Großteil der Mitarbeitenden klinische Ethikberatung für bedeutsam. Im Vergleich der beiden Befragungen zeigte sich, dass die eigene Teilnahme an einer Ethikberatung deren Bewertung in eine positive Richtung signifikant beeinflusste.

Schlussfolgerung Die Einbeziehung und Beteiligung der Mitarbeitenden bei der Implementierung einer Ethikberatung hat einen bedeutsamen Einfluss auf die Akzeptanz und Bewertung dieser Prozesse.
Computational and In Vitro Approaches to Elucidate the Anti-cancer Effects of Arnica montana in Hormone-Dependent Breast Cancer
Authors: Basu Nilanjana , Narad Priyanka , Guptasarma Manni Luthra , Tandon Chanderdeep , Das Bhudev Chandra , Tandon Simran
Published: July 2022

Background Breast cancer is the most common cancer in women worldwide. Use of homeopathic medicines for the treatment of cancers has increased in the last several years. Arnica montana is an anti-inflammatory homeopathic medicine used in traumatic conditions and because of this property we performed investigations for its potential as a chemotherapeutic agent against breast cancer.

Methods An ethanolic extract of Arnica montana (mother tincture, MT), prepared according to the Homoeopathic Pharmacopoeia of India, was characterized by gas chromatography–mass spectroscopy (GC–MS), followed by computational (in silico) analysis using molecular docking, to identify specific compounds that can bind and modulate the activity of key proteins involved in breast cancer survival and progression. To validate the in silico findings, in a controlled experiment breast cancer cells (MCF7) were treated in vitro with Arnica montana and the cytotoxic effects assessed by flowcytometry, fluorescence microscopy, scratch assay, clonogenic potential and gene expression analysis.

Results Phytochemical characterization of ethanolic extract of Arn MT by GC–MS allowed identification of several compounds. Caryophyllene oxide and 7-hydroxycadalene were selected for molecular docking studies, based on their potential drug-like properties. These compounds displayed selective binding affinity to some of the recognized target proteins of breast cancer, which included estrogen receptor alpha (ERα), progesterone receptor (PR), epidermal growth factor receptor (EGFR), mTOR (mechanistic target of rapamycin) and E-cadherin. In vitro studies revealed induction of apoptosis in MCF7 cells following treatment with Arn MT. Furthermore, treatment with Arn MT revealed its ability to inhibit migration and colony forming abilities of the cancer cells.

Conclusion Considering the apoptotic and anti-migratory effects of Arnica montana in breast cancer cells in vitro, there is a need for this medicine to be further validated in an in vivo model.
Bidirectional Endoscopy—A Trend for Future in COVID Era
Authors: Balekuduru Avinash Bhat , Sahu Manoj Kumar , Bongu Shruti Sagar , Satyal Ashish , Devarasetty Shashank , Matta Rakesh , Reddy Yeruva Poulina Deepthi
Published: July 2022

Background and Study Aims In the coronavirus disease 2019 (COVID-19) pandemic, patients undergoing esophagogastroduodenoscopy (EGD) and colonoscopy on the same day (bidirectional endoscopy [BDE]) have increased. The aims of the study were to compare the procedure times, benefits, and safety of same-day BDE and conventional serial endoscopic examination (SEE).

Patients and Methods All the patients undergoing evaluation with either BDE or SEE were prospectively enrolled at Ramaiah Medical College and Hospitals, Bangalore, from 1st December 2020 to 31st May 2021. EGD was immediately followed by colonoscopy in BDE. In SEE, EGD was followed by colonoscopy in 1 or 2 days. Clinical data and results were collected and evaluated.

Results Two hundred consecutive patients who consented for BDE were enrolled in the study. The mean ± standard deviation (range) age of the patients was 45 ± 14.5 (22–60) years. Majority (124 [62%]) were men. The outcome measures of Boston Bowel Preparation Scale with the excellent/good preparation score and polyp detection rate were similar in both groups (p = 0.4). The total procedure time was significantly higher in the SEE group than in the BDE (p < 0.001). There were no adverse events noted in the study. The overall patient experience and satisfaction were higher in BDE than in SEE without any difference in the quality of the procedures (p < 0.001). Patients with weight loss and anemia were more likely to have a positive test result than the patients with abdominal pain and diarrhea.

Conclusions In conclusion, same-day BDE is advised for patients with anemia and weight loss which can reduce the number of hospital visits and improve patient satisfaction in COVID times.
Accidental Low-Velocity Penetrating Brain Injury by Glass Marble
Authors: Woo Xiangling , Yap Nelson Kok Bing , Toh Teck Hock , Yiek Siew Hong
Published: July 2022

Penetrating brain injury from marble is rare. Marbles, commonly known as “guli” among locals, is a popular children's traditional game in Malaysia. This study discusses two cases of intracranial marble injury, both accidentally shot by children with home-made air guns during the period of Movement Control Order with one elderly patient who passed away. While the diagnosis was uneventful, the management was not straightforward. Strategies of prehospital, operative, postoperative management, and rehabilitation are discussed, including prognostic factors. Because of its rarity, the management of such injuries is complex and nonstandardized.
Meningothelial Hamartoma Overlying a Prior Craniotomy: A Case Report and Review of Literature
Authors: Unadkat Prashin , Vitkovski Taisia , Zaidi Raza , Eisenberg Mark
Published: July 2022

Meningothelial hamartomas are benign lesions of the scalp with a handful of case reports published. Usually thought to be congenital lesions, they have, on occasion, been seen in older adults. In this report, we describe the first ever reported case of a patient diagnosed with a meningothelial hamartoma overlying a prior craniotomy performed two decades prior. We also briefly describe the literature surrounding these rare lesions, as well as their management and differential diagnosis.
Knives in Third Space
Authors: Mukkada Roy J. , Mathew Pradeep G.
Published: July 2022

Endoscopic mucosal resection (EMR) has always been done with a snare. The maximum diameter of the snare is usually 2 cm and the largest lesion that can be removed in one piece is usually maximum of 2 cm. In EMR, after the elevation of the submucosa, snares are used for the resection of the mucosal lesion; however, for endoscopic submucosal dissection (ESD), special knives are required, which have various uses in different areas of the gastrointestinal tract. ESD knives have developed and evolved over the past 30 years allowing it to be performed safely. It allows very precise cutting of the mucosa as well as dissection of the submucosal tissue planes. This review discusses some of the more commonly used knives.
Cancers and Benign Processes on 68Ga PSMA PET-CT Imaging Other than Prostate Cancer
Authors: Ozcan Pinar Pelin , Serdengectı Mustafa , Koc Zehra Pinar , Balcı Yüksel , Tek Mesut , Bozlu Murat , Akbay Erdem , Erçolak Vehbi
Published: July 2022

Background Imaging plays an important role in the evaluation of prostate cancer patients. In recent years, much attention has been focused on gallium 68 prostate-specific membrane antigen positron emission tomography-computed tomography (68Ga PSMA PET-CT) in prostate cancer patients and has been widely used for staging, restaging, and therapy response for these patients. The aim of this study was to report 68Ga PSMA PET-CT in other cancers and benign processes incidentally detected on 68Ga PSMA PET-CT in patients with prostate cancer.

Materials and Methods A total of 600 68Ga PSMA PET-CT scans were performed for initial staging, restaging, detection of suspected recurrence, and therapy response in prostate cancer patients between December 2018 and June 2020. A total of 38 patients with histopathologically proven prostate cancer were included in the current study with other malignancies and benign processes. Mainly histopathology in most of cases and clinical and radiological follow-up in few cases after PET/CT scanning served as the standard of reference.

Results A total of 38 patients (age range: 52–85 years; mean age: 68.6) with prostate cancer final histopathology results were included in the study. A total of 51 lesion sites were evaluated in 38 patients. Forty-one lesion regions of these 51 regions were based on histopathological diagnosis, whereas 10 of them were based on clinical follow-up and conventional radiological follow-up as differential criteria. Thirty of 51 lesion regions were evaluated as malignant and 21 were benign lesions. The most common 68Ga PSMA ligand avid malignancy was lung adenocarcinoma (6/38).

Conclusions Prostate-specific membrane antigen (PSMA) is a cell surface glycoprotein and mainly expressed in prostate epithelium. 68Ga PSMA PET-CT imaging is very sensitive and specific imaging modality in prostate cancer patients. However, other malignancies and some benign processes may also have 68Ga PSMA ligand avidity and some prostate cancer metastases may imitate other malignancies.
Evaluation of Newborns Diagnosed with COVID-19: A Single-Center Experience
Authors: Aydoğan Seda , Zenciroglu Aysegul , Çitli Rumeysa , Dilli Dilek , Özdem Suna
Published: July 2022

Objective The causative agent of the severe acute respiratory syndrome is a new type of coronavirus infection called coronavirus disease-2019 (COVID-19) which has spread around the world. COVID-19 is thought to rarely affect infants, so pandemic planning focuses on adults. This study aimed to share our 1-year experience with COVID-19-positive newborns in a tertiary neonatal intensive care unit (NICU).

Study Design Hospitalized newborns after a reverse transcription polymerase chain reaction (RT-PCR) for COVID-19 were evaluated in this retrospective, cohort study between March 2020 and March 2021. The clinical course, laboratory tests, imaging studies, and outcomes of affected newborns were collected from medical records.

Results Eleven COVID-19-diagnosed newborns were analyzed in our study. Four (36.6%) patients had contact with a COVID-19-positive individual in their families. The main symptoms were fever (81.8%), hypoxemia (63.6%), and tachypnea (63.6%). Bacterial coinfection was identified in two newborns. Aortic coarctation was detected as an accompanied disease by a newborn who was referred to our hospital with a suspicion of congenital heart disease and two patients had a bacterial coinfection. We did not detect any cases of neonatal multisystem inflammatory syndrome. All patients were discharged in good health. None of the newborns had any complications and repeated infection with another variant during the first-year follow-up.

Conclusion Contrary to popular belief, newborns are a sensitive age group for COVID-19 and need a high rate of hospitalization. Congenital heart diseases and coinfections should not be overlooked in COVID-19-infected newborns. The acquired immunity due to COVID-19 infection protects newborns from recurrent COVID-19 infections in their first year of life. The absence of COVID-19-positive individual in the family in most cases suggests that PCR-negative adults may also play a role in the transmission of the disease.

Key Points
Interaction of divalent cations and amino acids in bulk water: Molecular simulations with neural network potentials
Authors: Zhang Qi , Zhu Tong
Published: July 2022

Understanding the interaction mechanism between divalent metal ions with amino acids is of great significance to understand the interaction between metal ions with proteins. In this study, the interaction mechanisms of Mg2+, Ca2+, and Zn2+ with amino acid side chain analogs in water were systematically studied by combining neural network potential energy surface, molecular dynamics simulation and umbrella sampling. The calculated potential mean forces not only reveal the binding process of each ion and amino acid, the most stable coordination structure, but also show the difference between different ions. In addition, we also use the neural network based potential of mean force as a standard to benchmark classical force fields, which is also meaningful for the development of force fields targeting metal ions.
Rotationally resolved spectrum of the A2 A″-X2 A″ band of 1-indanyl radical
Authors: Yu Chunting , Xiao Zengjun , Chu Wangyou , Zhang Qiang , Chen Yang , Zhao Dongfeng
Published: July 2022

The rotationally resolved spectrum of the A2 A″-X2 A″ 000 band of jet-cooled 1-indanyl near 473 nm is recorded by laser induced fluorescence with a spectral resolution of ~0.014 cm−1. Accurate spectroscopic constants for both A2A″ and X2 A″ states of 1-indanyl are determined from rotational analysis of the experimental spectrum. These indicative spectroscopic parameters are applied to test the calculated structure of 1-indanyl. The calculations show good agreements with the experimental data. Based on the computational molecular orbitals and spin densities for 1-indanyl, the delocalization of unpaired pπ electron that stabilizes the 1-indanyl radical is discussed.
Comparison study of structural thermostability of SiO2 supported Au@Pt and Au@Pd core-shell nanoparticles
Authors: Zhang Xiaohui , Guan Qiaoqiao , Sun Mei , Lu Junling
Published: July 2022

Bimetallic nanoparticle (NP) catalysts have attracted long-standing attentions for their wide applications in a broad range of chemical reactions. Their catalytic performance tightly relies on the structure of bimetallic NPs. Atomiclevel understanding of their structural thermostability is of great importance for developing advanced bimetallic catalysts with high stability. Here we precisely fabricated Au@Ptand Au@Pd core-shell catalysts on a SiO2 support with an identical Au core size of ∼5.1 nm and a similar shell thickness of ∼2 monolayers via selective atomic layer deposition. Spectroscopic characterizations were employed to compare their structural thermostability at elevated temperatures in a hydrogen reducing atmosphere. We revealed that the Au@Pt/SiO2 core-shell catalyst exhibited a considerably higher structural thermostability against atom inter-diffusion to alloys than that of Au@Pd/SiO2. Meanwhile, these two catalysts both preserved the particle size without any visible aggregation even after reduction at 550°C. Higher structural thermostability of Au@Pt/SiO2 core-shell catalyst might mainly stem from the distinctly higher melting point of Pt shell and their relatively smaller Au-Pt lattice mismatch. Such direct comparison of the structural thermostability of two different core-shell catalysts but with identical structures provides a valuable insight into the nature of thermodynamic behavior of bimetallic NPs at elevated temperatures.
Tracking electronic band alignment across 2D bridge-channel MoS2 during charge transport
Authors: Raturi Mamta , Kundu Anirban , Rani Renu , Saini Jyoti , Hazra Kiran S.
Published: July 2022

Commanding charge carrier diffusion in semiconducting channels requires the precise and realistic experimental realization of electronic energy band alignments at the interfaces and within the channels. We have demonstrated a non-contact and direct way to accurately probe the energy band bending at nanoscale spatial precision on MoS2 flakes laid on gold electrodes by mapping the surface potential landscape at non-equilibrium conditions during carrier injection. By systematically varying the charge carrier injection, the contrast gradient in surface potential profiles is studied along the MoS2 channel. Corresponding interfacial parameters, such as surface electric field (ξ), built-in potential (Ψbi), and space charge density (σ), are experimentally determined.
Decay of quantum conditional mutual information for purely generated finitely correlated states
Authors: Svetlichnyy Pavel , Kennedy T. A. B.
Published: July 2022

The connection between quantum state recovery and quantum conditional mutual information (QCMI) is studied for the class of purely generated finitely correlated states (pgFCSs) of one-dimensional quantum spin chains. For a tripartition of the chain into two subsystems separated by a buffer region, it is shown that a pgFCS is an approximate quantum Markov chain (QMC) and, stronger, may be approximated by a quantum Markov chain in trace distance, with an error exponentially small in the buffer size. This implies that (1) a locally corrupted state can be approximately recovered by action of a quantum channel on the buffer system, and (2) QCMI is exponentially small in the size of the buffer region. Bounds on the exponential decay rate of QCMI and examples of quantum recovery channels are presented.
Calibration of micro-channel plate detector in a Thomson spectrometer for protons and carbon ions with energies below 1 MeV
Authors: Varmazyar Parvin , Singh Prashant K. , Elekes Zoltan , Halasz Zoltan , Nagy Bence , Son Joon-Gon , Csontos Janos , Mohacsi Arpad , Nelissen Kwinten , Somoskői Tamas , Szabo Rita E. , Toth Szabolcs , Ter-Avetisyan Sargis , Osvay Karoly
Published: July 2022

The calibration of an ion detection system was carried out for protons and carbon ions from a few tens of keV up to about 1 MeV energies. A Thomson spectrometer deflecting the particle beam accelerated from a laser plasma creates the ion spectra on a phosphor screen behind a micro-channel plate (MCP), which are recorded by a camera. During calibration, the ion spectra simultaneously hit the slotted CR-39 track detector installed in front of the MCP and, passing through the adjacent CR-39 stripes, the MCP. The calibration provides the ratio of the interpolated values between two consecutive stripes of the camera signal and the total number of particles recorded on the corresponding stripe of CR-39. The efficiency of proton detection by CR-39 was also measured in a conventional accelerator beam and found to drop by 20% below 100 keV.
Thermodynamic investigation of phase transformation in Sn anode for magnesium batteries
Authors: Vincent Smobin , Kleiven David , Garcia Lastra Juan Maria , Chang Jin Hyun
Published: July 2022

Metallic Mg anodes are incompatible with conventional electrolytes, such as Mg(BF4)2 or Mg(ClO4)2, due to the formation of a passivation layer that blocks the transport of Mg ions, thus limiting the selection of electrolytes and cathodes. Alloying anode materials for Mg batteries, such as Sn and its intermetallics, have recently been proposed as a new class of anode materials for Mg-ion batteries to address the issues of incompatibility with the conventional electrolytes. However, the large changes in the volume of the Mg–Sn alloy during cycling lead to poor Coulombic efficiency and rapid capacity degradation. The underlying reasons for how the structural changes hamper electrochemical performance remain unclear. In this work, we perform a theoretical study of the Mg–Sn alloys to have a deeper insight into the alloying process and the phase transformation in the Sn anode. This work is the first in-depth computational study that combines density functional theory and cluster expansion to investigate the phase transition process in the Mg–Sn system that includes Mg2Sn, α-Sn, and β-Sn structures. We considered three possible routes for the transformation pathway from Mg2Sn to β-Sn: Mg2Sn → α-Sn → β-Sn, Mg2Sn → β-Sn, and Mg2Sn → amorphous phase → β-Sn. Our study shows that the transformation of Sn between its α- and β-phases hinders the alloying process. This hindrance, together with the amorphization of the alloy, is revealed to be the key factor to understand the poor electrochemical performance of the Mg–Sn alloy.
Analysis of chemical bonding of the ground and low-lying states of Mo2 and of Mo2Clx complexes, x = 2–10
Authors: Depastas Teo , Androutsopoulos Alexandros , Tzeli Demeter
Published: July 2022

In this study, we perform accurate calculations via multireference configuration interaction and coupled cluster methodologies on the dimolybdenum molecule in conjunction with complete series of correlation and weighted core correlation consistent basis sets up to quintuple size. The bonding, the dissociation energies, and the spectroscopic parameters of the seven states that correlate with the ground state products are calculated. The ground state has a sextuple chemical bond, and each of the calculated excited states has one less bond than the previous state. The calculated values for the ground X1Σg+ state of Mo2 have been extrapolated to the complete basis set limits. Our final values, re = 1.9324 Å and De (D0) = 4.502 ± 0.007(4.471 ± 0.009) eV, are in excellent agreement with the experimental values of re = 1.929, 1.938(9) Å and D0 = 4.476(10) eV. Mo2 in the Σg+13 state is a weakly bound dimer, forming 5s⋯5pz bonds, with De = 0.120 eV at re = 3.53 Å. All calculated excited states (except Σg+13) have a highly multireference character (C0 = 0.25–0.55). The ordering of the molecular bonding orbitals changes as the spin is increased from quintet to septet state resulting in a change in energy separation ΔS,S−1 of the calculated states. The quite low bond dissociation energy of the ground state is due to the splitting of the molecular bonding orbitals in two groups differing in energy by ∼3 eV. Finally, the bond breaking of Mo2, as the multiplicity of spin is increased, is analyzed in parallel with the Mo–Mo bond breaking in a series of Mo2Clx complexes when x is increased. Physical insight into the nature of the sextuple bond and its low dissociation energy is provided.
Wavefunction embedding for molecular polaritons
Authors: Pavošević Fabijan , Rubio Angel
Published: July 2022

Polaritonic chemistry relies on the strong light–matter interaction phenomena for altering the chemical reaction rates inside optical cavities. To explain and understand these processes, the development of reliable theoretical models is essential. While computationally efficient quantum electrodynamics self-consistent field (QED-SCF) methods, such as quantum electrodynamics density functional theory, need accurate functionals, quantum electrodynamics coupled cluster (QED-CC) methods provide a systematic increase in accuracy but at much greater cost. To overcome this computational bottleneck, herein we introduce and develop the QED-CC-in-QED-SCF projection-based embedding method that inherits all the favorable properties from the two worlds: computational efficiency and accuracy. The performance of the embedding method is assessed by studying some prototypical but relevant reactions, such as methyl transfer reaction, proton transfer reaction, and protonation reaction, in a complex environment. The results obtained with the new embedding method are in excellent agreement with more expensive QED-CC results. The analysis performed on these reactions indicates that the electron–photon correlation effects are local in nature and that only a small region should be treated at the QED-CC level for capturing important effects due to cavity. This work sets the stage for future developments of polaritonic quantum chemistry methods and will serve as a guideline for the development of other polaritonic embedding models.
Relativistic and QED corrections to one-bond indirect nuclear spin–spin couplings in X22+ and X32+ ions (X = Zn, Cd, Hg)
Authors: Colombo Jofré Mariano T. , Kozioł Karol , Aucar I. Agustín , Gaul Konstantin , Berger Robert , Aucar Gustavo A.
Published: July 2022

The indirect spin–spin coupling tensor, J, between mercury nuclei in systems containing this element can be of the order of a few kHz and one of the largest measured. We analyzed the physics behind the electronic mechanisms that contribute to the one- and two-bond couplings nJHg–Hg (n = 1, 2). For doing so, we performed calculations for J-couplings in the ionized X22+ and X32+ linear molecules (X = Zn, Cd, Hg) within polarization propagator theory using the random phase approximation and the pure zeroth-order approximation with Dirac–Hartree–Fock and Dirac–Kohn–Sham orbitals, both at four-component and zeroth-order regular approximation levels. We show that the “paramagnetic-like” mechanism contributes more than 99.98% to the total isotropic value of the coupling tensor. By analyzing the molecular and atomic orbitals involved in the total value of the response function, we find that the s-type valence atomic orbitals have a predominant role in the description of the coupling. This fact allows us to develop an effective model from which quantum electrodynamics (QED) effects on J-couplings in the aforementioned ions can be estimated. Those effects were found to be within the interval (0.7; 1.7)% of the total relativistic effect on isotropic one-bond 1J coupling, though ranging those corrections between the interval (−0.4; −0.2)% in Zn-containing ions, to (−1.2; −0.8)% in Hg-containing ions, of the total isotropic coupling constant in the studied systems. The estimated QED corrections show a visible dependence on the nuclear charge Z of each atom X in the form of a power-law proportional to ZX5.
Thin film dynamics using lattice Boltzmann method: Role of aspect ratio and surface wettability gradient
Authors: Singh Garima , Tiwari Naveen
Published: July 2022

This study investigates the possibility of solving film problems using the phase-field lattice Boltzmann method (LBM). The mesoscopic nature of fluid interface makes the lattice Boltzmann method (LBM) a suitable tool to model two-phase systems. Experimental and theoretical observations for a film spreading on an inclined plane have been reproduced using LBM, justifying the use of LBM in film problems. We present a detailed analysis of the effect of the aspect ratio (the ratio of the film thickness far away from the contact point to the characteristic length), viscosity ratio, and surface wettability gradient. The study of the effect of the aspect ratio confirms that the dimensionless height of the tip of the ridge approaches unity exponentially as we move toward the thick film where lubrication approximation no longer holds. The ridge completely vanishes at a critical value of the aspect ratio (εc). εc is found to be independent of the advancing contact angle, and increasing the aspect ratio beyond εc results in fluid protrusion ahead of the contact point. The film is more prone to instability in a more viscous surrounding where free-surface assumption is not valid. Furthermore, the study of the effect of the chemically induced wettability gradient on the solid substrate reveals that the contact point velocity and the interfacial profile depend on the local surface wettability.
Prediction of contact resistance between copper blocks under cyclic load based on deep learning algorithm
Authors: Feng Zeyang , Yan Jiangtao , Gao Yuanwen
Published: July 2022

This paper establishes a data-driven Neural Network (NN) framework. The contact resistance of T2 copper blocks with different roughnesses is predicted by deep learning at room temperature and cyclic loading. The contact resistance problem can be regarded as a regression problem of mapping the high-dimensional array space of multiple variables to the contact resistance. This paper measures the contact resistance of copper blocks with different surface roughnesses under loading and unloading states and obtains the original dataset required by the algorithm. The data characteristics include three surface topography parameters, number of cyclic loads, loading and unloading conditions, and load magnitude, with the data labeled contact resistance. This paper compares the results of the NN model and Holm model results to verify the NN model’s effectiveness. The comparison results show that the prediction results of the NN are consistent with the predictions of the Holm model. After training and debugging, the root mean square error of the multiple hidden layers neural network test set is 6.81%, showing a good prediction effect. In conclusion, the deep learning algorithm provides a new way for fast and accurate prediction of the relationship between T2 copper blocks and contact resistance under cyclic loading times and unloading states.
Motion of skyrmioniums with negligible deformation in synthetic antiferromagnets
Authors: Yu Ziyang , Gong Bin , Wei Chenhuinan , Wang Rui , Xiong Lun , You Long , Zhang Yue , Liang Shiheng , Lu Zhihong , Xiong Rui
Published: July 2022

A skyrmionium is a magnetic texture composed of two skyrmions with opposite winding numbers (Q) and different sizes. Compared to a skyrmion, a skyrmionium can move at a higher velocity. However, a moving skyrmionium may still deform because of the local skyrmion Hall effect resulting from the two skyrmions with opposite Q. In this study, we propose a skyrmionium motion with negligible deformation in a synthetic antiferromagnetic (AFM) medium, composed of a free ferromagnetic (FM) layer with a skyrmionium and a pinned FM layer with uniform magnetization. The suppression of the skyrmionium deformation is due to the enhanced coupling between the inner and outer skyrmion under interlayer AFM coupling. This study paves the way for the development of devices with high stability, high processing speed, and small sizes.