Article
Chemistry, Multidisciplinary
Peng Wu, Shengheng Yan, Wenhan Fang, Binju Wang
Summary: Cluster-continuum model calculations were used to investigate the mechanism of water oxidation catalyzed by a mononuclear copper complex. The most favorable pathway involved the nucleophilic attack of OH- onto the L center dot+-Cu-II-OH- intermediate. A catalytic cycle for the mononuclear copper complex-catalyzed water oxidation was proposed based on the calculations.
Article
Biochemistry & Molecular Biology
Marian Mikolajczyk, Marek Cypryk, Bartlomiej Gostynski, Jakub Kowalczewski
Summary: The mechanisms of three selected identity substitution reactions at phosphorus and sulfur have been investigated using density functional theory (DFT). The results show that these reactions can occur via stepwise or synchronous mechanisms, and DFT method is useful in distinguishing between these mechanisms.
Article
Chemistry, Multidisciplinary
Nicolaj Inunnguaq Jessen, Joseph A. Izzo, Marek S. Modlinski, Giulio Bertuzzi, Karl Anker Jorgensen
Summary: The development of higher-order cycloadditions has been limited due to the need for highly conjugated and reactive pi-systems. Recent research shows that organocatalysis can be an efficient mediator to overcome these challenges. Computational studies have also found that the impact of benzofusions on higher-order cycloadditions can be explained by changes in energy barriers.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Ye-Guang Fang, Xiaojiao Li, Yurui Gao, Yan-Hong Cui, Joseph S. S. Francisco, Chongqin Zhu, Wei-Hai Fang
Summary: We present an efficient method based on an extension of metadynamics for exploring complex free energy landscapes. The method greatly improves the performance of the metadynamics approach and allows for efficient modeling of chemical systems with complex free energy landscapes.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Julie Heron, David Balcells
Summary: Copper-catalyzed azide-alkyne cycloaddition (CuAAC) is a versatile reaction in click chemistry, and this study using density functional theory (DFT) revealed a single concerted step mechanism for the reaction. The research also showed that the formation of 1,4-triazole isomer of the product is selective, highlighting the flexible nature of the bonding within the coordination sphere of the bimetallic core of the catalyst.
Article
Chemistry, Multidisciplinary
Bastian Zimmer, Thomas Auth, Konrad Koszinowski
Summary: Electrospray-ionization mass spectrometry is used to analyze the formation and fragmentation pathways of [Cu(R)(CF3)3] complexes in solution and in gas phase. Quantum chemical calculations explore the potential energy surfaces of these systems. Collisional activation results in the formation of [Cu(CF3)3]* and [Cu(CF3)2] product ions, with the former arising from R* loss and the latter from stepwise release of R* and CF3* radicals or concerted reductive elimination of RCF3. Gas-phase fragmentation experiments and quantum chemical calculations indicate that the preference for the stepwise reaction increases with the stability of R*.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Multidisciplinary Sciences
Yangang Pan, Jingyu Zhan, Yining Jiang, Di Xia, Simon Scheuring
Summary: In this study, the ATPase cycle of Bcs1 was characterized using high-speed atomic force microscopy. The results showed that the conformational changes in Bcs1 ATPase cycle occur in a concerted manner and involve energetically costly straightening of transmembrane helices, potentially driving rapid gate resealing.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Dinesh Acharya, Wei Chen, Jiamin Yuan, Zhiqiang Liu, Xianfeng Yi, Yao Xiao, Anmin Zheng
Summary: The study investigated benzene ethylation over zeolites and found that ZSM-5 is the optimal catalyst due to its lower free energy span and faster reaction kinetics. The preferential diffusion of ethylene in ZSM-5 suggests a diffusion-limited ethylation process, and pore confinement effect plays a role in catalyzing benzene ethylation.
Article
Chemistry, Physical
Srimanta Manna, Joannes Peters, Aitor Bermejo-Loïpez, Fahmi Himo, Jan-E. Backvall
Summary: The mechanism of dehydrogenation of amines catalyzed by (cyclopentadienone)iron carbonyl complexes was studied using KIE measurements, intermediate isolation, and density functional theory calculations. The intermediates of (cyclopentadienone)iron-amine were isolated and characterized, and the KIEs observed supported a stepwise dehydrogenation process. Density functional calculations confirmed a stepwise mechanism involving hydride transfer and proton transfer steps.
Article
Multidisciplinary Sciences
Yasuhiro Shimamoto, Tadahiro Fujitani, Eriko Uchiage, Hiroko Isoda, Ken-ichi Tominaga
Summary: This study developed a new synthetic strategy using solid acid catalysts to convert secoiridoid glucosides into unique dialdehydic compounds. The researchers successfully synthesized oleacein, a rare component of extra-virgin olive oil, from oleuropein in one step. The solid acid catalysts enabled the selective hydrolysis of methyl ester, leading to the formation of a tetrahedral intermediate. The synthetic procedure was not only applicable to other secoiridoid glucosides, but also suitable for scale-up reactions using oleuropein extracted from olive leaves as the starting material.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Physical
Lu Yang, Xiaojiang Hou, Kaiming Hou, Hongchang Shi, Lei Feng, Guoquan Suo, Xiaohui Ye, Li Zhang, Yanling Yang
Summary: This study investigates the effects of adding different catalysts to Mg-10 wt% Ni alloy on hydrogen production in simulated seawater, with the results showing that the addition of hollow SnO2 nanotubes and lamellar EG can improve hydrogen generation rates. The activity of catalysts on nucleation and growth of Mg(OH)(2) in the hydrolysis reaction stage influences hydrogen production performance.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Yuxuan Ye, Seoung-Tae Kim, Ryan P. King, Mu-Hyun Baik, Stephen L. Buchwald
Summary: Pd-catalyzed nucleophilic fluorination reactions are important for the synthesis of fluoroarenes and fluoroalkenes. However, the regioselectivity of these reactions is often poor, generating a mixture of difficult-to-separate regioisomeric products. In this study, the addition of a substoichiometric quantity of TESCF3 significantly improved the regioselectivity by diminishing the formation of LPd-cyclohexyne complexes through an unexpected dearomatization pathway involving nucleophilic attack from a trifluoromethyl anion (CF3-).
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Xinzhi Li, Xiangwei Ren, Hongli Wu, Wentao Zhao, Xiangyang Tang, Genping Huang
Summary: Density functional theory calculations revealed the mechanism of regio- and enantioselectivity in the copper-catalyzed borocyanation reaction. The electron-withdrawing aryl group at the C-1 atom makes the C-4 atom more electrophilic, leading to the experimentally observed exclusive 4,3-regioselectivity. The enantioselectivity is attributed to steric effects and pi-pi stacking interactions between the butadiene moiety and the ligand.
CHINESE CHEMICAL LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Man Li, Rong-Zhen Liao
Summary: Density functional theory calculations were used to elucidate the water oxidation mechanism catalyzed by polyanionic tetramanganese complex. Theoretical results showed that sequential proton-coupled electron transfer oxidations led to the formation of an oxygen radical, facilitating the formation of O-O bond. Subsequent oxidation reactions enabled the release of oxygen.
Article
Chemistry, Physical
Raquel J. Rama, Celia Maya, Francisco Molina, Ainara Nova, M. Carmen Nicasio
Summary: 2-Aminobiphenyl palladacycles are successful precatalysts for Pd-catalyzed cross-coupling reactions. This study investigates the mechanism of aryl amination reactions catalyzed by a cationic 2-aminobiphenyl palladacycle supported by a terphenyl phosphine ligand. The results show that the formation of an aryl carbazolyl Pd(II) complex reduces catalyst decomposition and can be considered as an alternative precatalyst in cross-coupling reactions.
Article
Metallurgy & Metallurgical Engineering
Guanqi Liu, Jianmin Han, Ying Li, Yuzhu Guo, Xiaodong Yu, Shenpo Yuan, Zhihua Nie, Chengwen Tan, Chuanbin Guo
Summary: This study investigates the effects of cyclic loading and corrosive environment on the corrosion of magnesium (Mg) alloys. The results show that a porous and weak inorganic product layer forms on the surface of the Mg alloy in simulated body fluid (SBF), which provides little protection against corrosion. In plasma, organic particles promote the formation of a more compact product layer that protects the Mg alloy. However, blood cells interfere with the formation of the organic product layer in whole blood, slightly accelerating corrosion. Cyclic loading damages the layer integrity and increases corrosion rates, but blood cells adsorbed on the Mg alloy surfaces form films that protect the Mg alloy substrate.
JOURNAL OF MAGNESIUM AND ALLOYS
(2023)
Article
Psychology, Educational
Jih-Yu Mao, Jincen Xiao, Xin Liu, Tao Qing, Hongling Xu
Summary: This research investigates the impact of coworker ideation levels on employee creativity, as well as the underlying mechanism and boundary conditions of this influence. The study finds that high coworker ideation levels enhance employees' creative self-efficacy and stimulate their ideation. Furthermore, this positive influence is strengthened by the quality of exchange between the focal employee and their coworkers.
CREATIVITY RESEARCH JOURNAL
(2023)
Article
Computer Science, Interdisciplinary Applications
Hao Peng, Ziyi Xie, Dandan Zhao, Ming Zhong, Jianmin Han, Wei Wang
Summary: This paper studies the robustness of interdependent hypergraph networks under different attack strategies and proposes a series of target attack strategies. The research results show that these attack strategies can significantly reduce the network's robustness and lead to network collapse.
INTERNATIONAL JOURNAL OF MODERN PHYSICS C
(2023)
Article
Plant Sciences
Ling Wang, Xue Zhang, Yujin Tang, Ting Zhao, Congbo Huang, Yan Li, Chaohong Zhang
Summary: The VviExo70B in grapevine plays a role in drought and salt stress tolerance through both ABA-dependent and ABA-independent pathways.
ENVIRONMENTAL AND EXPERIMENTAL BOTANY
(2023)
Article
Automation & Control Systems
Ang Zhang, Zhe Min, Zhengyan Zhang, Xing Yang, Max Q-H Meng
Summary: This article presents a novel, robust, and accurate 3D rigid point set registration method that incorporates high-dimensional point set alignment and anisotropic positional noise into the Bayesian coherent point drift framework. The proposed method utilizes normal vectors to enhance robustness and accuracy, and guarantees theoretical convergence by incorporating registration into the framework.
IEEE TRANSACTIONS ON AUTOMATION SCIENCE AND ENGINEERING
(2023)
Article
Orthopedics
Fei Guo, Shuaiying Jia, Qiyan Wang, Qinyu Liu, Mingquan Hu, Wenzhang Wang, Shijian Liu, Qiang Li, Bin Lu, Yeying Zheng
Summary: Patients with hypertension undergoing prone spine surgery are at risk of developing POCD, and intraoperative SstO2 is associated with POCD, while SctO2 shows no association with POCD.
ORTHOPAEDIC SURGERY
(2023)
Article
Orthopedics
Jiemei Gu, Hao Zhang, Qingyun Xue, Li Wang, Zhifeng Cheng, Yawei Zhang, Qifu Li, Lingqing Yuan, Yukun Li, Jin Dong, Yanan Huo, Xin Tang, Ling Hu, Xinjia Wang, Fei Hua, Lin Shen, Jinluo Cheng, Huimin Zhou, Youjia Xu, Tao Yang, Chuansuo Wang, Jin Xu, Jie Shen, Ying Zhang, Xiaomei Zhang, Dun Hong, Xiaoling Guan, Xinhua Xiao, Guang Wang, Yonghua Liu, Liujun Fu, Jianting Chen, Xigao Cheng, Yue Ding, Lijun Liu, Qi Yao, Xinchao Zhang, Lixin Li, Panjun Zhang, Chunying Deng, Chengyan Jiang, Li You, Kai Wang, Shimin Zhang, Jianzhong Xiao, Wei Liu, Xiaohong Du, Xianwen Shang, Tianrong Pan, Chen Lei, Shuren Guo, Zhenlin Zhang
Summary: This study assessed the efficacy, safety, pharmacokinetics, and immunogenicity of a denosumab biosimilar (LY06006) in Chinese postmenopausal women with osteoporosis. The results showed that LY06006 significantly increased bone mineral density and reduced bone resorption. The safety and tolerability of LY06006 were comparable to the reference drug Prolia(R).
JOURNAL OF ORTHOPAEDIC TRANSLATION
(2023)
Article
Cardiac & Cardiovascular Systems
Tong Yi, Xiaoyan Hao, Hairui Sun, Ye Zhang, Jiancheng Han, Xiaoyan Gu, Lin Sun, Xiaowei Liu, Ying Zhao, Yong Guo, Xiaoxue Zhou, Yihua He
Summary: CNV-seq and ES can provide valuable information for genetic evaluation of foetal CHDs. Nearly 1/3 of the foetal CHD cases were found to have genetic abnormalities. AVSD, LVOTO, and CTD were the most common CHD categories, and mutations in KMT2D, CHD7, and NOTCH1 were frequently observed.
Article
Engineering, Mechanical
Yu Wang, Pufeng Tang, Jianqiang Han, Peng Li
Summary: This study reveals the effect of prior fatigue damage on rock fracture and energy evolution characteristics, and confirms the impact of disturbed cycles on energy release and dissipation.
INTERNATIONAL JOURNAL OF FATIGUE
(2023)
Article
Chemistry, Physical
Shuzhi Zhang, Guangxu Zhao, Changjiang Zhang, Yuxing Guo, Jianchao Han
Summary: In this study, a high entropy alloy was used to braze the TiAl alloy, and the effect of brazing temperature on the microstructure and mechanical properties of the joints was investigated. It was found that the joint interfacial formed three different zones with symmetrical characteristics. The joints were primarily composed of intermetallic compound phases and high entropy solid solution phases. With the brazing temperature increased, the thickness of compound layers increased and the shear strength of the joint also increased.
Article
Engineering, Electrical & Electronic
Shengyao Jia, Chuanjun Zeng, Ge Shi, Chunbo Hong, Jianqiang Han, Yinshui Xia
Summary: In this work, a self-powered synchronous magnetic flux extraction (SP-SMFE) circuit is proposed for electromagnetic energy harvesting. It achieves the peak detection of the inductor current without an external power supply and maximizes the energy extraction from the electromagnetic transducer.
MICROELECTRONICS JOURNAL
(2023)
Article
Materials Science, Multidisciplinary
Sha Li, Zhibing Chu, Hailian Gui, Leifeng Tuo, Jianchao Han, Tao Wang, Qingxue Huang
Summary: The Mg/Al clad plate with excellent shape and a corrugated interface can be produced using the corrugated-flat rolling process. The study of the corrugated interface characteristics revealed that the intermetallic compounds (IMCs) layer at the interface breaks during the rolling process, resulting in a new bonding interface. This improves the tensile-shear strength of the interface. Additionally, the applied compressive stress during the rolling process improves the stress uniformity and refines the metal grains, leading to improved tensile properties.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Radiology, Nuclear Medicine & Medical Imaging
Cailing Pu, Xi Hu, Sangying Lv, Yan Wu, Feidan Yu, Wenchao Zhu, Lingjie Zhang, Jingle Fei, Chengbin He, Xiaoli Ling, Fuyan Wang, Hongjie Hu
Summary: The developed predictive model is able to identify patients with high risk of fibrosis in hypertrophic cardiomyopathy (HCM) through fusion of image and radiomic features, and screen out patients without fibrosis, avoiding unnecessary injection of contrast.
EUROPEAN RADIOLOGY
(2023)
Article
Chemistry, Applied
Wenzhe Li, Peixuan Wang, Beibei Chu, Xingguang Chen, Zhengcong Peng, Jiyang Chu, Rui Lin, Qianhui Gu, Jian Lu, Dianhui Wu
Summary: In this study, an electrochemical sensor based on carbon nanohorns@reduced graphene oxide coated by gold platinum core-shell nanoparticles was prepared for Carbendazim (CBZ) detection. The sensor exhibited a wider linear range, lower limit of detection, and satisfactory recovery rates in fruit and vegetable juice samples. It also demonstrated good anti-interference and repeatability, providing a simple and accurate method for CBZ quantification.
Article
Multidisciplinary Sciences
Afifa Khaled, Jian-Jun Han, Taher A. Ghaleb, Radman Mohamed
Summary: This paper proposes an improved method for brain segmentation using a 3D convolutional neural network model. The method includes multi-instance loss and Gabor filter banks. Evaluation results show that the model is more accurate and efficient in segmenting brain images than existing models.
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
(2023)
