Article
Materials Science, Multidisciplinary
Sheng Zhu, Yuechao Wang, Jinshu Zhang, Jian Sheng, Feng Yang, Meng Wang, Jiangfeng Ni, Hong Jiang, Yan Li
Summary: By studying the structure-property correlation of KxMnO2, researchers have found that the pseudocapacitive performance can be improved by tuning its structure. They have designed a K0.25MnO2 material with high capacitance and desirable rate capability. Operando Raman spectroscopy confirms that the structural evolution of [MnO6] octahedron is responsible for its superior pseudocapacitive behavior.
ENERGY & ENVIRONMENTAL MATERIALS
(2023)
Article
Engineering, Environmental
Ding Ling Gao, Wei Wei Lin, Qiao Jing Lin, Fei Fei Dai, Yan Xue Xue, Jian Hua Chen, Yu Xiang Liu, Yang Huang, Qian Yang
Summary: In this study, Cu2+ was doped into ZnAl hydrotalcite to enhance its phosphate adsorption capacity. The Cu2+ doping increased the inter-layer spacing and specific surface area of the adsorbent. The optimal doping amount was found to be 1% of the total metal molarity. The resulting ZnAlCu layered trimetallic oxide exhibited significantly improved phosphate adsorption performance compared to ZnAl hydrotalcite and ZnAlCu ternary hydrotalcite.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Physical
Matus Mihalik, Kornel Csach, Viktor Kavecansky, Marian Mihalik
Summary: The NdMn1-xFexO2.90(5) compounds undergo first order reversible orthorhombic-orthorhombic structural phase transition from a high temperature O phase to low temperature O' phase after heat treatment in Ar. Iron shifts the transition to lower temperatures. The presence of oxygen vacancy clusters may be responsible for the stronger anomalies at the O to O' phase transition.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Multidisciplinary Sciences
Chenyang Yu, Hai Xu, Yujiao Gong, Ruyi Chen, Zengyu Hui, Xi Zhao, Yue Sun, Qiang Chen, Jinyuan Zhou, Wenxin Ji, Gengzhi Sun, Wei Huang
Summary: This study successfully constructed fiber electrodes embedded with nanosized amorphous molybdenum trioxide featuring oxygen vacancies, demonstrating superior energy storage performance and stability.
Article
Chemistry, Physical
Ines Sanchez-Movellan, Miguel Moreno, Jose Antonio Aramburu, Pablo Garcia-Fernandez
Summary: A characteristic of undoped high-temperature layered copper oxide superconductors is their strong in-plane antiferromagnetic coupling. First-principles simulations show that the fluorides in the parent tetragonal phase are also antiferromagnetic and the antiferromagnetic-to-ferromagnetic transition is only triggered with a large enough distortion. The application of an epitaxial strain allows controlling the difference in energy between the ferromagnetic and antiferromagnetic states.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Shan-Nan Du, Dan Su, Ze-Yu Ruan, Ying-Qian Zhou, Wei Deng, Wei-Xiong Zhang, Young Sun, Jun-Liang Liu, Ming-Liang Tong
Summary: Introducing magnetic switchability into artificial molecular machines allows for precise control of magnetism via external stimuli. A field-induced Co-II single-molecule magnet was found to exhibit reversible Jahn-Teller distortion and thermal conformational motion, leading to a single-crystal-to-single-crystal phase transition. Additionally, ON/OFF negative magnetodielectric effects were observed in the high-/low-temperature phase, indicating stronger spin-lattice interaction in the high-temperature phase.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Min Li, Lin Zhang, Mingyue Wang, Xiaojing Meng, Penghui Shao, Liming Yang, Chun Zhao, Nianshou Cheng, Haichao Wang
Summary: A novel amidoxime nanofiber (AO-Nanofiber) with p-t conjugated structure was fabricated and used to capture cupric tartrate (Cu-TA). The adsorption capacity of Cu-TA by AO-Nanofiber was 198.4 mg/g at an equilibrium time of 40 min, and remained stable after 10 adsorption-desorption cycles. The capture mechanism of Cu-TA by AO-Nanofiber was validated through experiments and characterization techniques.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Physical
Li Wang, Ben Ma, Yiran Teng, Wansheng Ruan, Gangya Cheng, Xinyu Zhang, Zhihui Li, Zhian Li, Chengyue Han, Alex Ibhadon, Fei Teng
Summary: Compared with traditional the Haber-Bosch process, photocatalytic ammonia production has attracted attention due to its advantages of low energy consumption and sustainability. This study focuses on the photocatalytic nitrogen reduction reaction (NRR) on MoO3.0.55H2O and α-MoO3. Structure analysis shows that MoO3.0.55H2O has distorted octahedrons, leading to the formation of Lewis acid active sites that favors N2 adsorption and activation. XPS confirms the formation of more Mo5+ as Lewis acid active sites in MoO3.0.55H2O. MoO3.0.55H2O exhibits higher charge separation and transfer efficiency, and thermodynamically favored N2 adsorption. Under visible light irradiation, MoO3.0.55H2O achieves a higher ammonia production rate compared to α-MoO3.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Physical
Yan Wan, Jinlong Jiao, Gaoting Lin, Yan Wu, Xiaoming Wang, Ranran Zhang, Qiyang Sun, Wei Tong, Guohua Wang, Qingyong Ren, Jinfeng Zhu, Binru Zhao, Meng Zhang, Minnan Chen, Jonas Weissenrieder, Xin Yao, Jie Ma
Summary: The orbital effect on the anomalous magnetism and evolution of single crystals with low La doping has been studied. It is found that substituting Y3+ by La3+ increases the degeneracy of the yz/zx orbitals and decreases the Jahn-Teller distortion, weakening the G-type orbital ordering phase. Furthermore, the substituting decreases the magnetism entropy, indicating the shrinking of the t2g and eg orbital hybridization, destabilizing the C-type antiferromagnetic ordering phase.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Inorganic & Nuclear
M. Monajjemi
Summary: The study explores the structural characteristics of B-n (-/+,0) clusters under the influence of Jahn-Teller and pseudo Jahn-Teller effects, predicting some clusters to exhibit aromaticity while others demonstrate anti-aromaticity. Aromaticity or anti-aromaticity of the clusters can be determined based on the 4n + 2 (or 4n) electron counting rule.
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Artem L. L. Khoroshilov, Kirill M. M. Krasikov, Andrey N. N. Azarevich, Alexey V. V. Bogach, Vladimir V. V. Glushkov, Vladimir N. N. Krasnorussky, Valery V. V. Voronov, Natalya Y. Y. Shitsevalova, Volodymyr B. B. Filipov, Slavomir Gabani, Karol Flachbart, Nikolay E. E. Sluchanko
Summary: The charge transport in the paramagnetic phase of Ho0.8Lu0.2B12 was studied, revealing the existence of an anomalous Hall effect due to the instability of the fcc lattice and the electronic structure. The Hall effect was observed in four mono-domain single crystals of Ho0.8Lu0.2B12 with different crystal axis orientations. An intrinsic anisotropic positive Hall resistivity was found at low temperatures, along with a negative Hall resistivity at high magnetic fields. The anomalies in the resistivity tensor components were explained as the formation of fluctuating charge chains in the structure, with intrinsic and extrinsic mechanisms contributing to the Hall effect. Additionally, a ferromagnetic contribution from magnetic polarization of 5d states was observed in the Hall signal.
Article
Physics, Condensed Matter
Xiaoxu Bao, Juyi Wang, Xianfeng Wu, Chunyan He, Hao Luo, Qiligeer Bai, Vrhn Bao, Yulong Bai, Junjie Liu, Shifeng Zhao
Summary: This study investigates the magnetic properties and magnetocaloric effects of polycrystalline Bi0.3xLaxCa0.7MnO3 (x = 0, 0.1, 0.2) ceramics, using Raman active modes and phonons to detect charge disorder and local structure distortion. The large magnetocaloric effect is explained by Jahn-Teller distortion and valence perturbations induced by La doping. The study also reveals a connection between complex magnetic phase transition and magnetic entropy in doped manganites, attributed to the temperature-dependent competition between orbital order and charge order.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Multidisciplinary
Chen Sun, Qing Ni, Meng Li, Zheng Sun, Xuanyi Yuan, Lei Li, Kuangyu Wang, Haibo Jin, Yongjie Zhao
Summary: This study demonstrates a stable manganese-based phosphate cathode for high-performance sodium-ion batteries, achieving high capacity retention and cycling stability through structural control and redox reactions.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Engineering, Electrical & Electronic
M. Hisamatsu, S. Fujieda, S. Seino, T. Nakagawa, T. A. Yamamoto
Summary: The study found that controlling both the Cu concentration and annealing temperatures during the synthesis of CuxCo1-xFe2O4 is crucial for achieving significant coercivity. A decrease in annealing temperature resulted in enhanced tetragonal distortion and reduced crystallite size, leading to the highest coercivity of 2100 Oe in the sample synthesized at T-a = 1073 K.
IEEE TRANSACTIONS ON MAGNETICS
(2021)
Article
Chemistry, Physical
Renier Arabolla Rodriguez, Marlene Gonzalez Montiel, Nelcy Della Santina Mohallem, Yodalgis Mosqueda Laffita, Luciano Andrey Montoro, Manuel Avila Santos, Hector Leon Ramirez, Eduardo L. Perez-Cappe
Summary: Reducing particle size has a positive impact on the electrochemical properties of LiMn2O4 by decreasing Jahn-Teller (JT) distortion and improving Li+ insertion, especially in the 3 V plateau.
SOLID STATE IONICS
(2021)
Editorial Material
Biochemistry & Molecular Biology
Shina Caroline Lynn Kamerlin
Editorial Material
Chemistry, Physical
Etienne Derat, Shina Caroline Lynn Kamerlin
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Correction
Chemistry, Multidisciplinary
Rory M. Crean, Michal Biler, Marina Corbella, Ana R. Calixto, Marc W. van der Kamp, Alvan C. Hengge, Shina C. L. Kamerlin
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Martin Pfeiffer, Rory M. Crean, Catia Moreira, Antonietta Parracino, Gustav Oberdorfer, Lothar Brecker, Friedrich Hammerschmidt, Shina Caroline Lynn Kamerlin, Bernd Nidetzky
Summary: The cooperative interplay between functional devices in enzyme catalysis is important for understanding the efficiency of natural enzymes and enzyme design. This study investigates the functional interconnectedness of the catalytic nucleophile in an acid phosphatase and provides evidence for the cooperative interplay between nucleophilic and general-acid catalytic groups. The results show that the cooperative nature of enzymatic catalysis distinguishes it from the corresponding reaction in solution.
Article
Multidisciplinary Sciences
Victor Taleb, Qinghua Liao, Yoshiki Narimatsu, Ana Garcia-Garcia, Ismael Companon, Rafael Junqueira Borges, Andres Manuel Gonzalez-Ramirez, Francisco Corzana, Henrik Clausen, Carme Rovira, Ramon Hurtado-Guerrero
Summary: This study provides molecular insights into the interaction between mucinase AM0627 and O-glycans in gut bacteria. The enzyme specifically cleaves bis-T O-glycopeptides by recognizing both the sugar moieties and the peptide sequence. Structural comparison reveals a conserved residue responsible for the common activity of AM0627 and another mucinase with bis-T/Tn substrates.
NATURE COMMUNICATIONS
(2022)
Editorial Material
Biochemistry & Molecular Biology
Catherine Musselman, Voula Kanelis, Sophie Lecomte, Birgit Strodel
BIOPHYSICAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Raphael J. Eberle, Marc Sevenich, Ian Gering, Lara Scharbert, Birgit Strodel, Nils A. . Lakomek, Karoline Santur, Jeannine Mohrlueder, Monika A. . Coronado, Dieter Willbold
Summary: A novel and efficient next-generation sequencing (NGS) supported phage display selection strategy was used to identify a set of peptide ligands that inhibit the SARS-CoV-2 3CL protease. These ligands have the potential to be lead compounds for therapeutic development and address limitations associated with current L-peptide inhibitors.
ACS CHEMICAL BIOLOGY
(2023)
Editorial Material
Biochemistry & Molecular Biology
Shina Caroline Lynn Kamerlin
Editorial Material
Biochemistry & Molecular Biology
Adrian J. Mulholland, Shina Caroline Lynn Kamerlin
Summary: Is there a possibility of scientific collaboration between the UK and EU in the future?
Article
Chemistry, Physical
Rory M. Crean, Joanna S. G. Slusky, Peter M. Kasson, Shina Caroline Lynn Kamerlin
Summary: The simulation datasets of proteins contain information about how non-covalent interactions regulate the conformation and function of proteins. It would be valuable to be able to automatically process these datasets to identify non-covalent interactions associated with specific conformational changes. The Key Interactions Finder (KIF) is an open-source Python package that allows users to identify and rank non-covalent interactions relevant to a conformational change of interest.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Correction
Chemistry, Multidisciplinary
Marina Corbella, Gaspar P. Pinto, Shina C. L. Kamerlin
NATURE REVIEWS CHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Marina Corbella, Gaspar P. Pinto, Shina C. L. Kamerlin
Summary: In the early 2000s, Tawfik proposed the 'New View' on enzyme evolution, emphasizing the role of conformational plasticity in expanding functional diversity. This concept is gaining support as more evidence emerges on the importance of conformational dynamics in enzyme evolution. Over the years, manipulating protein loop dynamics has been shown to be successful in altering protein function. This review focuses on the critical role of flexible loops in regulating enzyme activity and discusses the implications for engineering.
NATURE REVIEWS CHEMISTRY
(2023)
Editorial Material
Biochemistry & Molecular Biology
M. G. Finn, Shina Caroline Lynn Kamerlin
Article
Chemistry, Multidisciplinary
Alessandro Crnjar, Aransa Grinen, Shina C. L. Kamerlin, Cesar A. Ramirez-Sarmiento
Summary: PET is a common plastic in packaging industry and contributes to environmental pollution. IsPETase enzyme has optimal activity at 30-35°C and inserting its unique residues S214/I218 into other PET hydrolases enhances activity and decreases optimal conditions.
ACS ORGANIC & INORGANIC AU
(2023)
Article
Chemistry, Multidisciplinary
Batuhan Kav, Birgit Strodel
Summary: Simulating the amyloid aggregation process with atomic detail is challenging due to the difficulty in parametrizing a force field that accurately represents all protein states. In this study, the consideration of electronic polarizability was tested to improve the description of different states of A beta(16-22). Surprisingly, the CHARMM Drude polarizable force field performed worse than its unpolarizable counterpart CHARMM36m. The sources for this failure of the Drude model are discussed.
