Article
Crystallography
Glenda Y. Ruelas-Alvarez, A. Jaquelin Cardenas-Valenzuela, Luis L. Galaviz-Moreno, Adriana Cruz-Enriquez, Jose J. Campos-Gaxiola, Herbert Hopfl, Jesus Baldenebro-Lopez, Eva C. Vargas-Olvera, Valentin Miranda-Soto, Blanca A. Garcia Grajeda, Daniel Glossman-Mitnik
Summary: Experimental results show that the combination of 8-Hydroxyquinolin-5-sulfonic acid with pyridineboronic acids gives rise to zwitterionic monoboron complexes with unique luminescence properties, linked by hydrogen bonds in the solid state.
Article
Multidisciplinary Sciences
Daniel T. Sneed, G. Alexander Smith, John S. C. Kearney, Christian Childs, Changyong Park, Keith V. Lawler, Ashkan Salamat, Dean Smith
Summary: In this study, SnO2 was analyzed using a combination of synchrotron X-ray diffraction and X-ray absorption spectroscopy across a pressure range of 0 to 82.9 GPa. By utilizing thermal annealing with a CO2 laser, access to all known high-density polymorphs of SnO2 was achieved and their crystallographic information was reported. The metastability of the post-rutile α-PbO2 and PdF2 structures in SnO2 was investigated through experiments and PW-DFT simulations, revealing a complex energetic landscape and suggesting a significant dependence on the pressure-temperature pathway taken in the experiment.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2023)
Article
Materials Science, Ceramics
Kimbal T. Lu, Yingjie Zhang, Tao Wei, Inna Karatchevtseva, Zhaoming Zhang, Rongkun Zheng
Summary: We report the flux crystal growth and subsequent structural and spectroscopic studies of a new Ba-2[(UO2)(2)Ti2O8] flux crystal. The layered crystal structure and potential as a hexavalent uranium waste form were confirmed, making it a promising candidate for the immobilization of uranium-rich radioactive wastes.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Review
Biochemistry & Molecular Biology
Monica Barron-Gonzalez, Alexia V. Montes-Aparicio, M. Emilio Cuevas-Galindo, Sandra Orozco-Suarez, Rafael Barrientos, Alberto Alatorre, Enrique Querejeta, Jose G. Trujillo-Ferrara, Eunice D. Farfan-Garcia, Marvin A. Soriano-Ursua
Summary: Boron-containing compounds have effects on neurons, which have been inferred by boron deprivation or addition. These compounds can modify neuronal behavior by interacting with ionic channels, G-protein coupled receptors, or other receptors, and can also modulate inflammation or oxidative processes. Recent observations suggest that synthesized boron-containing compounds have attractive potency, efficacy, and long-term action on neuronal receptors or processes related to neurodegenerative diseases. Therefore, the application of these compounds as drugs for treating specific targets in neurodegenerative diseases is being expanded.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Vanessa Tabernero, M. Teresa Munoz, Miguel Palenzuela, Rosa M. Gomila, Antonio Frontera, Marta E. G. Mosquera
Summary: This communication presents the synthesis and X-ray characterization of a novel mononuclear aluminium compound with an intramolecular sigma-hole triel bonding interaction. It is compared with a previously reported dinuclear aluminium compound, where the aluminium atoms participate in two concurrent sigma-hole triel bonding interactions. This behavior has not been described in the literature before.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Leendert van Dalsen, Luke Smithers, Coilin Boland, Dietmar Weichert, Martin Caffrey
Summary: Monoolein, also known as 9.9 MAG, is commonly used for crystallizing membrane proteins, but not suitable for all proteins. A new monoacylglycerol, 9.8 MAG, has been introduced and shown to be compatible with cholesterol, supporting the crystallization and structure determination of benchmark proteins. This new monoacylglycerol can optimize the structure determination of a broader range of membrane proteins.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Multidisciplinary
Wei Xu, Danjun Guo, Abdol Ghaffar Ebadi, Mohsen Toughani, Esmail Vessally
Summary: This article describes the achievements in the field of using organoboron compounds as reagents in the carboxylation reactions of organometallic compounds, and their applications in CO2 utilization, which is a rapidly growing research area.
JOURNAL OF CO2 UTILIZATION
(2021)
Article
Chemistry, Multidisciplinary
Timothy A. Strobel, Li Zhu, Piotr A. Gunka, Gustav M. Borstad, Michael Guerette
Summary: A carbon-boron clathrate with composition 2 La@B6C6 (LaB3C3) has been reported, which crystallizes in the cubic bipartite sodalite structure, with La atoms encapsulated within cages composed of alternating carbon and boron atoms. Due to the covalent nature of the B-C bonding and balanced electron count, La3+[B3C3](3-) shows improved pressure stability and exhibits semiconductor properties with an indirect band gap predicted near 1.3 eV. This study opens up possibilities for a large family of boron-stabilized, carbon-based clathrates with varied physical properties.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Inorganic & Nuclear
Liuzhong Yuan, Yujia Liu, Wenting Sun, Kaiqi Ye, Chuandong Dou, Yue Wang
Summary: Incorporation of heteroatoms into polyarenes has been proven to be an effective method to modify their structures and properties. In this study, P=O-containing dibenzopentaarene isomers (5a and 5b) were designed and synthesized, and their structures and properties were investigated alongside dibenzopentaarenes containing Si and B heterocycles (3 and 4). The incorporation of heterocycles greatly influenced the molecular and packing structures, as well as the electronic structures and properties of the polyarenes.
DALTON TRANSACTIONS
(2022)
Review
Chemistry, Physical
Haocheng Zhang, Junying Zhang, Xilong Gao, Lan Wen, Wuxin Li, Dewei Zhao
Summary: Supercapacitors offer advantages such as high capacity, power density, and charging/discharging speed, making them widely used in electronics, aerospace, and vehicles. However, their low energy density limits large-scale applications, necessitating the development of high energy density supercapacitors. Research on materials and structures is crucial for improving supercapacitor performance.
Article
Mathematics, Applied
Michele Coti Zelati, Tarek M. Elgindi, Klaus Widmayer
Summary: We study the behavior of solutions to the incompressible 2d Euler equations near two canonical shear flows with critical points, the Kolmogorov and Poiseuille flows, and find new stationary states that are arbitrarily close to the Kolmogorov flow on the square torus T-2. We show that the linearized description of the set of steady states near the Kolmogorov flow on T-2 does not correspond to its true nonlinear structure. Additionally, we demonstrate that both the Poiseuille and Kolmogorov flows exhibit an enhanced rate of dissipation in the related Navier-Stokes settings.
ARCHIVE FOR RATIONAL MECHANICS AND ANALYSIS
(2023)
Article
Chemistry, Inorganic & Nuclear
Bi Ming-Yue, Wen Yi-Hang, Zhang Hai-Xia, Zhang Jian
Summary: Two new boron imidazolate frameworks were successfully synthesized by mixing ligands under solvothermal conditions, and characterized by various analytical methods. The solid-state luminescent properties of these crystals were also investigated in this study.
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
(2021)
Article
Engineering, Environmental
Qikai Shentu, Zenglong Wu, Wenkai Song, Shiyuan Pan, Zhenyang Zhou, Weiyang Lv, Changsheng Song, Yuyuan Yao
Summary: Carbon-doped boron nitride (C-BN) catalyst synthesized through one-step pyrolysis method exhibited excellent activity for bisphenol A removal even at low temperature. The remarkable performance of C-BN was attributed to the B-N-C moieties, which promoted the generation of superoxide radicals.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Weiyin Chen, John Tianci Li, Chang Ge, Zhe Yuan, Wala A. Algozeeb, Paul A. Advincula, Guanhui Gao, Jinhang Chen, Kexin Ling, Chi Hun Choi, Emily A. McHugh, Kevin M. Wyss, Duy Xuan Luong, Zhe Wang, Yimo Han, James M. Tour
Summary: A new method for synthesizing turbostratic structures in 2D materials through flash Joule heating and ultrafast cooling process is reported. This method allows for large-scale synthesis of turbostratic materials with improved dispersion and corrosion resistance.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Wanxing Lin, Shi-Dong Liang, Jiesen Li, Dao-Xin Yao
Summary: A novel family of two-dimensional IV-V compounds with good dynamical stability and unique electronic properties has been proposed, which can be used in fields such as photovoltaic devices and thermoelectric materials.
Review
Chemistry, Multidisciplinary
Alex Zunger, Oleksandr Malyi
Summary: Doping mobile carriers into ordinary semiconductors is crucial in electronic and optoelectronic revolutions, while the emergence of quantum materials with unique quantum interactions has drawn attention. The atomistic electronic structure theory of doping has recently been extended and applied to quantum materials.
Review
Physics, Applied
Oleksandr I. Malyi, Alex Zunger
APPLIED PHYSICS REVIEWS
(2020)
Article
Materials Science, Multidisciplinary
Lin-Ding Yuan, Zhi Wang, Jun-Wei Luo, Alex Zunger
Summary: This study elucidates the spin splitting induced by antiferromagnets (AFM) that does not rely on symmetry breaking or spin-orbit coupling (SOC), providing a broader material base for spin manipulation.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Xin-Gang Zhao, Zhi Wang, Oleksandr I. Malyi, Alex Zunger
Summary: The study compares the electronic structure features of oxide and halide perovskites, finding that they adopt different energy-lowering symmetry-breaking modes and that static distortions lead to changes in band gap. Thermal-induced distortions in oxide perovskites may result in a band gap redshift, while both intrinsic and thermal distortions contribute to a band gap blueshift in halide perovskites, with the intrinsic effect being dominant. Static distortions in octahedral tilting lead to the emergence of a distinct direct band gap component in oxide perovskites, providing insights for designing target electronic properties.
Article
Chemistry, Multidisciplinary
Fernando P. Sabino, Alex Zunger, Gustavo M. Dalpian
Summary: This study investigates the doping limitations and asymmetry in inorganic halide perovskites, particularly finding an intrinsic bottleneck in n-type doping in Iodide HP's. While shallow level dopants satisfying DP-(i) are present in Br and Cl-based HP's, DP-(ii) is only satisfied for holes and DP-(iii) fails for both holes and electrons, indicating a fundamental mechanism for the doping limitations in this class of semiconductors.
MATERIALS HORIZONS
(2022)
Article
Materials Science, Multidisciplinary
Oleksandr Malyi, Julien Varignon, Alex Zunger
Summary: The instability of stoichiometric NdNiO2 and the effect of hydrogen impurities on its properties are studied. Hydrogenation is found to reduce the instability of NdNiO2, and the hydrogenated form is predicted to be a wide gap insulator.
Article
Physics, Multidisciplinary
Oktay Aktas, Moussa Kangama, Gan Linyu, Gustau Catalan, Xiangdong Ding, Alex Zunger, Ekhard K. H. Salje
Summary: The translation discusses the phenomenon of symmetry breaking in composite phases and the measurement methods. Experimental studies have shown that the effective piezoelectric modulus in unpoled ferroelectric phases is similar to that of paraelectric phases, with extremely low values of symmetry-forbidden piezoelectric effect ranging from approximately 1 to 10^(-5) pm/V, making it detectable through resonant piezoelectric spectroscopy.
PHYSICAL REVIEW RESEARCH
(2021)
Article
Materials Science, Multidisciplinary
Carlos Mera Acosta, Linding Yuan, Gustavo M. Dalpian, Alex Zunger
Summary: This paper provides a full classification of linear-in-k spin texture patterns based on the relationship between crystallographic point group symmetry and wave vector point group symmetry. Surprising observations, such as the presence of spin-momentum locking effect in polar compounds without external electric fields, were made. The findings suggest that compounds with multiple spin textures near band edges could have potential applications in spin-valleytronics through the control of spin texture in different valleys.
Article
Materials Science, Multidisciplinary
Lin-Ding Yuan, Zhi Wang, Jun-Wei Luo, Alex Zunger
Summary: Recent studies indicate that nonrelativistic antiferromagnetic ordering may lead to momentum-dependent spin splitting similar to the Rashba effect, without requiring relativistic spin-orbit coupling. By constructing model Hamiltonians, researchers have been able to investigate the variations in spin splitting under constant chemistry conditions. This shift in paradigm allows for a deeper understanding of the underlying factors influencing spin splitting in diverse compounds.
Article
Materials Science, Multidisciplinary
Zhi Wang, Oleksandr Malyi, Xingang Zhao, Alex Zunger
Summary: This study explores the mass enhancement phenomenon in various oxides by analyzing the contributions of different symmetry-broken structures. It finds that energy-lowering symmetry-broken spin effects and structural effects already manifest mass enhancement in d-electron perovskites and p-electron perovskites. The choice between symmetry-restricted dynamic approach and symmetry-broken mean-field approach reflects a trade-off between computational efficiency and accurately capturing strong electronic correlation.
Article
Materials Science, Multidisciplinary
Zhi Wang, Xin-Gang Zhao, Robert Koch, Simon J. L. Billinge, Alex Zunger
Article
Materials Science, Multidisciplinary
Pu Huang, Zhiguo Xia, Xiaoqing Gao, James M. Rondinelli, Xiuwen Zhang, Han Zhang, Kenneth R. Poeppelmeier, Alex Zunger
Article
Materials Science, Multidisciplinary
Carlos Mera Acosta, Adalberto Fazzio, Gustavo M. Dalpian, Alex Zunger
Article
Materials Science, Multidisciplinary
Carlos Mera Acosta, Elton Ogoshi, Adalberto Fazzio, Gustavo M. Dalpian, Alex Zunger
Article
Materials Science, Multidisciplinary
Lin-Ding Yuan, Zhi Wang, Jun-Wei Luo, Emmanuel Rashba, Alex Zunger
