Article
Biochemistry & Molecular Biology
Igor Ivanov, Alejandro Cruz, Alexander Zhuravlev, Almerinda Di Venere, Eleonora Nicolai, Sabine Stehling, Jose M. Lluch, Angels Gonzalez-Lafont, Hartmut Kuhn
Summary: Recent data suggests that ALOXs may function in a dynamic monomer-dimer equilibrium with subtle structural differences. Experimental observations reveal that different conformers with distinct electrophoretic mobilities may impact the enzymatic properties.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Multidisciplinary
Yuan Li, Dandan Wang, Wuxian Peng, Li Jiang, Xiaojiang Yu, Damien Thompson, Christian A. Nijhuis
Summary: This paper describes large positive cooperative effects in the tunneling rates across molecular junctions of mixed self-assembled monolayers (SAMs). By gradually diluting one type of molecule in the mixed SAM, it was found that the cooperative effect is only significant in the coherent tunneling regime. Density functional theory (DFT) analysis showed that these cooperative effects are caused by Fc-X van der Waals interactions, with varying strengths depending on the X group. These strong cooperative effects significantly alter the operation of a molecular diode, highlighting the importance of considering cooperative effects, driven by van der Waals interactions, in the rational design of electronic devices working at the tunneling regime.
Article
Materials Science, Multidisciplinary
S. Ta Ho, V. Nam Do
Summary: This study investigates the mechanisms driving optical activity and quantum transport in twisted bilayer graphene systems. The study finds that optical activity results from spatial dispersion, making it inadequate to consider the system purely two-dimensional. The transfer matrix method is utilized to describe the propagation of electromagnetic waves through multilayer systems, and an effective continuum model is used to analyze the formation of electron states in the bilayer systems and the correlation of transverse and longitudinal motions of electrons in the two graphene layers. The chiral structure of atomic lattices leads to a finite drag component of the optical conductivity tensor, contributing to optical activity, and the twisted bilayer graphene exhibits a quantum conductivity value proportional to e2/h at the intrinsic Fermi energy.
Article
Chemistry, Physical
Ushio Matsumoto, Takafumi Ogawa, Craig A. J. Fisher, Satoshi Kitaoka, Isao Tanaka
Summary: A mapping approach based on Voronoi-Dirichlet partition was developed to analyze time-series data of local structural units in pyrochlore Y2Ti2O7, revealing defect states and oxide-ion migration mechanisms. The study found split vacancies to be energetically favorable at low temperatures, with a cooperative mechanism for oxide-ion migration. This cooperative mechanism had a lower energy barrier compared to a stepwise mechanism, suggesting its potential importance in enabling oxide-ion transport in Y2Ti2O7.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Fabian Dietrich, Markus Becherer, Daniel Bellaire, Paulina Martinez-Rodriguez, Markus Gerhards
Summary: Cationic cobalt and cobalt-nickel alloy clusters with ethanol attached are investigated using IR photodissociation spectroscopy and theoretical calculations. Frequency shifts and structural changes are observed according to cluster size and composition, and clusters with an uneven number of nickel atoms show evidence for C-O cleavage of the ethanol molecule.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Polymer Science
Geehwan Kwon, Minseong Kim, Woo Hyuk Jung, Suebin Park, Thi-Thanh Huynh Tam, Seung-Hwan Oh, Soo-Hyung Choi, Dong June Ahn, Sang-Ho Lee, Byeong-Su Kim
Summary: Hydrogen bonding plays a significant role in the design of functional polymeric materials. This study presents the design and synthesis of poly(glycidoxy acetic acid) (PGA) with precise control of cooperative H-bonding in polymer chains, demonstrating its superior self-association and adhesion properties compared to conventional poly(ethylene oxide) and poly(acrylic acid). Molecular dynamics simulations reveal the crucial role of H-bonding interactions in the properties of PGA, suggesting its potential applicability in biological and biomedical fields.
Article
Chemistry, Physical
Ryuhei Sato, Kazuto Akagi, Shigeyuki Takagi, Kartik Sau, Kazuaki Kisu, Hao Li, Shin-ichi Orimo
Summary: Topological data analysis based on persistent homology is applied to the molecular dynamics simulation of the AgI a-phase to analyze the ion migration mechanism effectively. The persistence diagrams of a-AgI record the shape and size of the ring structures in the atomic configurations, clearly showing the emergence of four-membered rings formed by two Ag and two I ions at high temperatures, which are common structures during the Ag ion migration. The potential energy change due to the deformation of the four-membered ring agrees well with the activation energy calculated from the conductivity Arrhenius plot, and the concerted motion of two Ag ions via the four-membered ring is successfully extracted from molecular dynamics simulations, providing new insight into the specific mechanism of the concerted motion.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Applied
Inge Groen, Van Tuong Pham, Naemi Leo, Alain Marty, Luis E. Hueso, Felix Casanova
Summary: This study addresses spurious Hall effects in FM/HM T-shaped nanostructures, with a focus on the planar Hall effect and anomalous Hall effect in Co50Fe50/Pt nanostructures. The planar Hall effect does not alter the spin Hall signal, while the anomalous Hall effect adds to the spin Hall signal. Proper device design can minimize the shunting effect and make the anomalous Hall effect insignificant.
PHYSICAL REVIEW APPLIED
(2021)
Article
Chemistry, Physical
Yuichi Sakuda, Taito Murakami, Maxim Avdeev, Kotaro Fujii, Yuta Yasui, James R. Hester, Masato Hagihala, Yoichi Ikeda, Yusuke Nambu, Masatomo Yashima
Summary: In this study, a new hexagonal perovskite-related oxide Ba7Nb3.8Mo1.2O20.1 with high oxide-ion and proton conductivity, as well as high chemical and electrical stability, was reported. The ion diffusion mechanism of this material was found to be based on the formation and breaking of dimers, resulting in high oxide-ion conduction. Additionally, proton conduction was achieved through proton migration in the hexagonal close-packed structure layers.
CHEMISTRY OF MATERIALS
(2023)
Article
Multidisciplinary Sciences
Chris E. Mohn, Marcin Krynski, Walter Kob, Neil L. Allan
Summary: The study reveals that fluoride diffusion is highly collective, forming dynamic Frenkel defects and collective chains.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2021)
Review
Chemistry, Inorganic & Nuclear
Tianyou Chen, Meishuang Qiu, Yan Peng, Changfeng Yi, Zushun Xu
Summary: Immobilized cooperative catalysts offer economic and environmental advantages, but the immobilization of functional groups may weaken synergistic effects. To overcome this limitation, engineering synergistic effects has become an important direction. In this review, the preparation of immobilized cooperative catalysts is addressed, and various engineering approaches to optimize synergistic effects are discussed.
COORDINATION CHEMISTRY REVIEWS
(2023)
Review
Medicine, General & Internal
Xin-Yue Wang, Liu-Jie Ren, You-Zhou Xie, Yao-Yao Fu, Ya-Ying Zhu, Chen-Long Li, Tian-Yu Zhang
Summary: The use of bone conduction devices (BCDs) in patients with unilateral conductive hearing loss (UCHL) is a subject of controversy. A systematic review of 21 studies found that BCDs significantly improved hearing thresholds and speech recognition abilities in UCHL patients, while sound localization results varied greatly among individuals. Subjective questionnaires indicated a overall positive impact of BCDs on the daily life of UCHL patients.
JOURNAL OF CLINICAL MEDICINE
(2023)
Article
Chemistry, Physical
Ramananda Maity, Bernhard S. Birenheide, Frank Breher, Biprajit Sarkar
Summary: The field of multimetallic catalysis is rapidly developing, with different metals working cooperatively to catalyze organic transformations more efficiently and yield desired products. Multimetallic complexes demonstrate clear enhancement of catalytic outcomes compared to mononuclear counterparts in catalysis.
Article
Multidisciplinary Sciences
Liangxiao Tan, Jun-Hao Zhou, Jian-Ke Sun, Jiayin Yuan
Summary: The construction of hierarchically nanoporous composite for high-performance catalytic application is challenging. In this work, a series of host-in-host ionic porous materials are crafted, which exhibit amplified catalytic activity and can immobilize co-catalysts for tandem reactions.
NATURE COMMUNICATIONS
(2022)
Article
Physics, Applied
Qiankun Li, Shun Wang, Jinshuo Xue, Ziwen Zhou, Yiqi Hu, Zhou Zhou, Zhijian Feng, Qingyu Yan, Yiqing Yu, Yuyan Weng, Rujun Tang, Xiaodong Su, Fengang Zheng, Liang Fang, Lu You
Summary: Metal thio(seleno)phosphates are a class of layered compounds with diverse physical properties and potential applications. In this study, the electronic transport characteristics of a quaternary selenophosphate, AgBiP2Se6, were actively manipulated by accumulating or removing mobile Ag+ ions at the metal-semiconductor interface. This manipulation effectively modulated the Schottky barrier and produced switchable diode-like behavior. Furthermore, the superior photoelectric response of AgBiP2Se6 allowed for the incorporation of induced rectifying transport.
PHYSICAL REVIEW APPLIED
(2023)