Article
Biochemistry & Molecular Biology
Yue-Ju Yang, Shi-Xiong Li, De-Liang Chen, Zheng-Wen Long
Summary: This theoretical research investigates the structural evolution, electronic properties, and photoelectron spectra of selenium-doped boron clusters SeBn0/- (n = 3-16) using particle swarm optimization (CALYPSO) software and density functional theory calculations. The results show that the lowest energy structures of SeBn0/- (n = 3-16) clusters tend to be quasi-planar or planar. The addition of a Se atom modifies and improves some of the pure boron cluster structures. The research enriches the geometrical structures of small doped boron clusters and provides insights for boron-based nanomaterials.
Article
Multidisciplinary Sciences
Min Zhang, Wei-Ping Jia, Ting Zhang, Bin-Bin Pei, Jia Xu, Xinxin Tian, Hai-Gang Lu, Si-Dian Li
Summary: Boron and boron-based nanoclusters exhibit unique structural and bonding patterns, including core-shell borafullerene and borospherene nanoclusters. These clusters possess superatomic electronic configurations and spherical aromaticity, resulting in extra stability.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Inorganic & Nuclear
Lijuan Yan
Summary: This article reports a new geometric structure of spherical trihedral metallo-borospherene and predicts a highly stable spherical trihedral metallo-borospherene based on theoretical calculations. Detailed analysis and simulations are provided.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Hyun Wook Choi, Wei-Jia Chen, G. Stephen Kocheril, Dao-Fu Yuan, Lai-Sheng Wang
Summary: In this study, the structures and chemical bonding of two Bi-doped boron clusters were investigated using experimental and theoretical methods. It was found that both clusters adopt a planar structure with the Bi atom bonded to the periphery of the cluster. Chemical bonding analysis revealed the presence of sigma and pi double-aromaticity in the boron clusters.
Article
Chemistry, Physical
Jiarui Li, Rui Wang, Wanrong Huang, Yu Zhu, Boon K. Teo, Zhigang Wang
Summary: This work presents a series of endohedral metallofullerene superatoms [Mg@ C20]n, with n = 4, 2, 0, -2, and -4. The study reveals that Mg donates most of its 3s electrons to the C20 shell, resulting in the ionic states of Mg2+@[C20]n-2. Calculations show that the superatomic electronic configuration of these clusters is 1S21P61D101F4-n. The interaction between Mg2+ ion and [C20]n-2 is predominantly ionic in nature. Ultraviolet-visible spectra offer a theoretical basis for identifying these clusters. This research aims to promote the synthesis of these smallest superatomic systems.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Bo Jin, Zai-Ran Wang
Summary: Global minima with planar tetracoordinate carbon and nitrogen atoms are stabilized by multicentric bonds. The unusual anti-aromaticity is due to the prevention of full electron delocalization in the CBe4/NBe4 skeleton by strong localized Be-Be bonds. These binary mono-anions are expected to be experimentally realized in the gas phase.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Xuewen Zhang, Longfei Li, Zeyu Wu, Huajie Zhu, Yaoming Xie, Henry F. Schaefer
Summary: Recent experimental studies have allowed for isomer-selective identification of picolyl radicals and their congeners, with theoretical ionization potentials showing good agreement with experimental results. Rules for predicting vertical ionization potentials and relative energies have been proposed, indicating higher E-VIE values for radicals with a larger percentage of SOMO orbitals on atoms with greater electronegativities. The structures of isomers are highly dependent on heteroatoms, with variations in C-C bond distances and bonding patterns noted as heteroatoms become heavier.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Organic
Lin-Bao Zhang, Zuowei Xie
Summary: A highly efficient Ir-catalyzed regioselective cage B(4)-H acylmethylation of o-carboranyl acids using sulfoxonium ylides as alkylating regents has been developed, leading to the preparation of a large class of B(4)-acylmethylated o-carboranes in good to excellent yields with a broad substrate scope under redox neutral conditions.
Article
Chemistry, Multidisciplinary
Kyungsup Lee, Jordan L. Harper, Tae Hyeon Kim, Hee Chan Noh, Dongwook Kim, Paul Ha-Yeon Cheong, Phil Ho Lee
Summary: Regiodivergent transition metal-catalyzed B(4)- and C(1)-selenylation reactions of o-carboranes have been demonstrated, with Ru(ii)-catalysis selectively generating B(4)-selenylated o-carboranes and Pd(ii) catalysis exclusively providing C(1)-selenylated o-carboranes. DFT studies revealed the contrasting mechanisms of these reactions.
Article
Chemistry, Multidisciplinary
Jacob M. Garcia, Scott G. Sayres
Summary: Excited state lifetimes of neutral Cr2On clusters were measured using femtosecond pump-probe spectroscopy. Results show that dynamics of excited states are correlated with changes in the electronic structure of the clusters with increasing oxidation. The study reveals the phenomenon of long-lived response in clusters with significant d-electron character, as well as the gradual transition from semiconductor to metallic behavior at the molecular level.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Organic
Chanyoung Maeng, Gi Hoon Ko, Heejin Yang, Sang Hoon Han, Gi Uk Han, Hee Chan Noh, Kyungsup Lee, Dongwook Kim, Phil Ho Lee
Summary: A transition-metal-free synthetic method for o-carborane-fused pyrazoles has been developed, allowing twofold C-N bond formation under extremely mild conditions and high functional group tolerance. This method involves sequential diazotization and cyclization reactions in one pot using B(4)-acylmethyl or B(3,5)-diacylmethyl o-carborane and 2-azido-1,3-dimethylimidazolinium hexafluorophosphate (ADMP) in the presence of DBU in acetonitrile.
Article
Chemistry, Multidisciplinary
Jie Zhang, Zuowei Xie
Summary: o-Carboryne is a useful synthon for the synthesis of carborane-functionalized molecules, undergoing efficient cycloaddition reactions with various conjugated enynes. The reaction generates carborane-fused tricyclic compounds in moderate to high yields, providing a convenient strategy for the construction of complex carborane-functionalized molecules.
Review
Materials Science, Ceramics
Si-Ying Zhong, Shao-Yi Wu, Jia-Xing Guo, Gao-Qiang Shen, Xiao-Yu Li, Kai-Lai Xu
Summary: This article investigates the properties of BiPdn clusters using density functional theory and finds that BiPd12 cluster has higher symmetry, stability, and potentially high catalytic activity for the electrochemical reduction of NO.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2022)
Article
Chemistry, Multidisciplinary
Zhibing Liang, Lifang Lin, Yuanwei Liang, Yi Wang
Summary: Compared to the rich chemistry of lighter polypnictides, there is limited knowledge about polybismuthides. In this study, two transition metal polybismuthides, {Bi-4[Rh(COD)](4)}(2-) (1) and {Bi-3[Rh(COD)](3)}(2), were isolated and characterized. These findings demonstrate an efficient approach to obtain novel Zintl anions by introducing ligated transition metals.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Anton S. Pozdeev, Wei-Jia Chen, Maksim Kulichenko, Hyun Wook Choi, Alexander I. Boldyrev, Lai-Sheng Wang
Summary: Researchers have discovered that copper-boron binary clusters have unique covalent bonding structures, which are determined by the high stability of the appropriate-sized boron chain structures in this range. In larger boron chain structures, it is expected that ionic bonding between copper and boron will occur.
SOLID STATE SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
F. Y. Han, Q. Shi, C. Zheng, M. Z. Li, H. Feng, C. J. Zhang, S. Z. Zhang, X. Y. Fan, X. F. Niu, J. C. Han, T. Wang
Summary: In this study, a Mg-Zn-Al-Ca alloy was processed using forward extrusion and post ECAP method. The evolution of microstructure and mechanical properties of the alloy was systematically investigated. The results showed that the decreased-temperature ECAP processing led to significant grain refinement and the production of substructures in the alloy. The alloy achieved a minimum average grain size of 1.04 μm after specific passes of ECAP at certain temperatures. Furthermore, the texture type of the alloy changed after ECAP deformation. The Mg-5Zn-2Al-1Ca alloy exhibited excellent mechanical properties after the last passes of ECAP, with strength increase contributed by grain boundary strengthening, texture strengthening, and Orowan strengthening effect.
JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE
(2023)
Article
Automation & Control Systems
Song Zhang, Jianeng Lin, Yugen You, Ningbo Yu, Jianda Han
Summary: This study proposes a strategy called CorrCA-RFG which uses correlated components analysis and random forest regressor to achieve accurate motion estimation from surface electromyogram (sEMG) signals. The proposed method outperforms three other methods in terms of estimation performance, demonstrating the effectiveness of extracting user-independent sEMG features for robust motion estimation.
MEASUREMENT & CONTROL
(2023)
Article
Materials Science, Multidisciplinary
Yuyang Cao, Shiqiang Wei, Quan Zhou, Pengjun Zhang, Changda Wang, Kefu Zhu, Wenjie Xu, Xin Guo, Xiya Yang, Yixiu Wang, Xiaojun Wu, Shuangming Chen, Li Song
Summary: Transition metal carbides or nitrides, known as MXenes, are promising two-dimensional materials for energy conversion and storage. The surface chemistry of MXenes can be tuned to influence their physicochemical properties. In this study, Ti2NT (x) MXene with -Cl and -O terminations was obtained through copper chloride molten salt etching at a low temperature. The surface terminations were found to affect the lithium-ion storage performance.
Article
Biochemistry & Molecular Biology
Jingjing Liu, Yuduo Wu, Hairui Sun, Xiaowei Liu, Xiaoyan Gu, Ye Zhang, Ying Zhao, Jiancheng Han, Yihua He
Summary: This study investigated the association between prenatal placental DNA methylation and congenital heart disease (CHD). Through differential methylation analysis, several genes and pathways related to heart development and disease were identified. These findings suggest that placental tissue's DNA methylation level is closely associated with fetal CHD.
MOLECULAR GENETICS AND GENOMICS
(2023)
Article
Chemistry, Physical
G. Stephen Kocheril, Han-Wen Gao, Lai-Sheng Wang
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Anton S. Pozdeev, Wei-Jia Chen, Hyun Wook Choi, Maksim Kulichenko, Dao-Fu Yuan, Alexander I. Boldyrev, Lai-Sheng Wang
Summary: Copper is capable of mediating the formation of bilayer borophenes. Copper-boron binary clusters are used to investigate the interactions between copper and boron, which are crucial for understanding the growth mechanisms of borophenes on copper substrates. In this study, joint photoelectron spectroscopy and theoretical calculations were conducted on two di-copper-doped boron clusters, Cu2B3 (-) and Cu2B4 (-). Well-resolved photoelectron spectra were obtained, revealing the presence of low-lying isomers in both cases. Theoretical calculations showed that the global minimum structures of Cu2B3 (-) and Cu2B4 (-) have different arrangements of copper and boron atoms.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Obstetrics & Gynecology
Jian Zhuo, Yanchun Zhao, Jianjun Han, He Li, Ruiying Hao, Yan Yang, Luxian Dai, Ankang Sheng, Xiaohong Yang, Weiguang Liu
Summary: The expression of Rab10 in breast cancer is closely related to prognosis, indicating that it can be used as an effective clinical prognostic biomarker.
CLINICAL AND EXPERIMENTAL OBSTETRICS & GYNECOLOGY
(2023)
Article
Chemistry, Physical
Yue-Rou Zhang, Dao-Fu Yuan, Lai-Sheng Wang
Summary: Molecular anions with polar neutral cores can support highly diffused dipole-bound states below their detachment thresholds. Recent experimental advances have allowed the investigation of dipole-bound excited states at a new level. This Perspective describes recent progress in the investigation of dipole-bound states using an electrospray photoelectron spectroscopy apparatus equipped with a cryogenically cooled Paul trap.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Yue-Rou Zhang, Dao-Fu Yuan, Chen-Hui Qian, Guo-Zhu Zhu, Lai-Sheng Wang
Summary: Although the influence of molecular polarizability on the formation of dipole-bound states (DBSs) is not well understood, this study investigates the role of polarization interactions in the formation of DBSs using carbazolide as a model compound. The study utilizes cryogenic photodetachment spectroscopy and high-resolution photoelectron spectroscopy and reveals the presence of a polarization-assisted DBS, despite the carbazolyl neutral core having a dipole moment smaller than the critical value. The study also provides valuable information about the vibrational modes and electronic states of carbazolide.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Shouzhen Cao, Zongze Li, Jiafei Pu, Jianchao Han, Qi Dong, Mingdong Zhu
Summary: TiAl alloys are high-temperature structural materials. The Ti-46Al-8Nb-2.5V alloy exhibited phase transformations and texture evolution during hot compression and subsequent annealing at 900 degrees C. The volume fraction of the alpha(2) phase decreased, and the gamma -> alpha(2) phase transformation occurred during annealing.
Article
Multidisciplinary Sciences
Jian Zhuo, Jianjun Han, Yanchun Zhao, Ruiying Hao, Chong Shen, He Li, Luxian Dai, Ankang Sheng, Hanyu Yao, Xiaohong Yang, Weiguang Liu
Summary: The study provides insights into the role of RAB10 in breast cancer, showing its association with prognosis and its impact on cell proliferation, invasion, and immune cell infiltration. RAB10 may serve as a potential biomarker or molecular target for breast cancer.
SCIENTIFIC REPORTS
(2023)
Article
Environmental Sciences
Zhengyan Zhang, Erli Lyu, Zhe Min, Ang Zhang, Yue Yu, Max Q. -H. Meng
Summary: This paper proposes a semi-supervised point cloud registration method, which extracts features using a modified autoencoder, treats point clouds as probability distributions, and estimates correspondences using an augmented regression network. Extensive experiments validate the superior performance of the proposed method compared to other methods.
Article
Chemistry, Multidisciplinary
Boshi Tian, Ruixue Tian, Shaohua Liu, Yan Wang, Shili Gai, Ying Xie, Dan Yang, Fei He, Piaoping Yang, Jun Lin
Summary: This study constructed a biodegradable, porous Mn-doped ZnO nanocluster with enhanced piezoelectric effect through doping engineering, which has the potential application in inhibiting cancer cell growth and inducing ferroptosis. The results showed that lattice distortion and oxygen vacancy generation induced by Mn-doping play important roles in improving the catalytic efficiency.
ADVANCED MATERIALS
(2023)
Article
Physics, Nuclear
Xiang Chen, Li Li, Ying Cui, Junping Yang, Zhuxia Li, Yingxun Zhang
Summary: This study extends a method for reconstructing the impact parameter distributions in heavy ion collisions by using the Bayesian method and K-means clustering method. The reconstructed distributions provide insights into the correlation between multiplicity and transverse momentum at different centralities.
Article
Cardiac & Cardiovascular Systems
Xiaoxue Zhou, Tingyang Yang, Ye Zhang, Yanping Ruan, Jiancheng Han, Xiaowei Liu, Ying Zhao, Xiaoyan Gu, Tingting Liu, Hairui Wang, Yihua He
Summary: This study analyzed the quantitative data obtained from fetal echocardiography to achieve prenatal diagnosis of atrioventricular septal defects (AVSDs). Six variables obtained on the four-chamber view were found to have high diagnostic value, with atrial to ventricular length ratio in end-diastole (AVLR-ED) and its Q score being the most convenient and accurate.
CONGENITAL HEART DISEASE
(2023)
