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700 results on '"Wang, Zhenling"'

2. Causes of death and treatment-related mortality in newly diagnosed childhood acute lymphoblastic leukemia treatment with Chinese Children’s Cancer Group study ALL-2015

Author

Liu, Kangkang, Shao, Jingbo, Cai, Jiaoyang, Tang, Jingyan, Shen, Shuhong, Xu, Fengling, Ren, Yuanyuan, Zhang, Aijun, Tian, Xin, Lu, Xiaoqian, Hu, Shaoyan, Hu, Qun, Jiang, Hua, Zhou, Fen, Liang, Changda, Leung, Alex Wing Kwan, Zhai, Xiaowen, Li, Chunfu, Fang, Yongjun, Wang, Zhenling, Wen, Lu, Yang, Hui, Wang, Ningling, and Jiang, Hui

Published
2023
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3. A linear surrogate for optimising functions of an orthogonal matrix with applications in wave function theory

Author

Wang, Zhenling and Head-Gordon, Martin

Subjects
Chemical Sciences, Physical Chemistry, Surrogate optimisation, orthogonal matrix, orbital localisation, generalised valence bond theory, Atomic, Molecular, Nuclear, Particle and Plasma Physics, Physical Chemistry (incl. Structural), Theoretical and Computational Chemistry, Chemical Physics, Physical chemistry, Theoretical and computational chemistry
Abstract

The technique of surrogate optimisation is to use a simpler function to approximate a complex function that is time-consuming to evaluate. We show that the maximum of a special type of surrogate function (Formula presented.) is at (Formula presented.), and that there is one and only one local maximum both in (Formula presented.) and (Formula presented.). This function (Formula presented.) has been found to be useful in various aspects of electronic structure theory, including proving the Carlson-Keller theorem, and localising orbitals. As one other example, we apply it here to optimise the ground state of molecules using the Generalised Valence Bond wavefunction.

Published
2023

4. Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller–Plesset theory

Author

Wang, Zhenling, Aldossary, Abdulrahman, and Head-Gordon, Martin

Subjects
Physical Sciences, Chemical Sciences, Atomic, Molecular and Optical Physics, Physical Chemistry, Engineering, Chemical Physics, Chemical sciences, Physical sciences
Abstract

Utilizing localized orbitals, local correlation theory can reduce the unphysically high system-size scaling of post-Hartree-Fock (post-HF) methods to linear scaling in insulating molecules. The sparsity of the four-index electron repulsion integral (ERI) tensor is central to achieving this reduction. For second-order Møller-Plesset theory (MP2), one of the simplest post-HF methods, only the (ia|jb) ERIs are needed, coupling occupied orbitals i, j and virtuals a, b. In this paper, we compare the numerical sparsity (called the "ragged list") and two other approaches revealing the low-rank sparsity of the ERI. The ragged list requires only one set of (localized) virtual orbitals, and we find that the orthogonal valence virtual-hard virtual set of virtuals originally proposed by Subotnik et al. gives the sparsest ERI tensor. To further compress the ERI tensor, the pair natural orbital (PNO) type representation uses different sets of virtual orbitals for different occupied orbital pairs, while the occupied-specific virtual (OSV) approach uses different virtuals for each occupied orbital. Our results indicate that while the low-rank PNO representation achieves significant rank reduction, it also requires more memory than the ragged list. The OSV approach requires similar memory to that of the ragged list, but it involves greater algorithmic complexity. An approximation (called the "fixed sparsity pattern") for solving the local MP2 equations using the numerically sparse ERI tensor is proposed and tested to be sufficiently accurate and to have highly controllable error. A low-scaling local MP2 algorithm based on the ragged list and the fixed sparsity pattern is therefore promising.

Published
2023

5. Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment

Author

Shen, Hengyuan, Wang, Zhenling, and Head-Gordon, Martin

Subjects
Affordable and Clean Energy, Theoretical and Computational Chemistry, Biochemistry and Cell Biology, Computer Software, Chemical Physics
Abstract

Energy decomposition analysis (EDA) is a useful tool for obtaining chemically meaningful insights into molecular interactions. The extended transition-state method with natural orbitals for chemical valence (ETS-NOCV) and the absolutely localized molecular orbital-based method with complementary occupied-virtual pairs (ALMO-COVP) are two successful EDA schemes. Working within ground-state generalized Kohn-Sham density functional theory (DFT), we extend these methods to perform EDA between any two electronic states that can be connected by a unitary transformation of density matrices. A direct proof that the NOCV eigenvalues are symmetric pairs is given, and we also prove that the charge and energy difference defined by ALMO are invariant under certain orbital rotations, allowing us to define COVPs. We point out that ETS is actually a 1-point quadrature to obtain the effective Fock matrix, and though it is reasonably accurate, it can be systematically further improved by adding more quadrature points. We explain why the calculated amount of transferred charge measured by ALMO-COVP is typically much smaller than that of ETS-NOCV and explain why the ALMO-COVP values should be preferred. While the two schemes are independent, ETS-NOCV and ALMO-COVP in fact give a very similar chemical picture for a variety of chemical interactions, including H-H+, the transition structure for the Diels-Alder reaction between ethene and butadiene, and two hydrogen-bonded complexes, H2O···F- and H2O···HF.

Published
2022

19. A chimeric adenovirus‐vectored vaccine based on Beta spike and Delta RBD confers a broad‐spectrum neutralization against Omicron‐included SARS‐CoV‐2 variants

Author

Hong, Weiqi, primary, Lei, Hong, additional, Peng, Dandan, additional, Huang, Yuhe, additional, He, Cai, additional, Yang, Jingyun, additional, Zhou, Yanan, additional, Liu, Jian, additional, Pan, Xiangyu, additional, Que, Haiying, additional, Alu, Aqu, additional, Chen, Li, additional, Ai, Jiayuan, additional, Qin, Furong, additional, Wang, Binhan, additional, Ao, Danyi, additional, Zeng, Zhen, additional, Hao, Ying, additional, Zhang, Yu, additional, Huang, Xiya, additional, Ye, Chunjun, additional, Fu, MinYang, additional, He, Xuemei, additional, Bi, Zhenfei, additional, Han, Xuejiao, additional, Luo, Min, additional, Hu, Hongbo, additional, Cheng, Wei, additional, Dong, Haohao, additional, Lei, Jian, additional, Chen, Lu, additional, Zhou, Xikun, additional, Wang, Wei, additional, Lu, Guangwen, additional, Shen, Guobo, additional, Yang, Li, additional, Yang, Jinliang, additional, Li, Jiong, additional, Wang, Zhenling, additional, Song, Xiangrong, additional, Sun, Qiangming, additional, Lu, Shuaiyao, additional, Wang, Youchun, additional, Cheng, Ping, additional, and Wei, Xiawei, additional

Published
2024
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24. A self-assembled trimeric protein vaccine induces protective immunity against Omicron variant

Author

He, Cai, Yang, Jingyun, Hong, Weiqi, Chen, Zimin, Peng, Dandan, Lei, Hong, Alu, Aqu, He, Xuemei, Bi, Zhenfei, Jiang, Xiaohua, Jia, Guowen, Yang, Yun, Zhou, Yanan, Yu, Wenhai, Tang, Cong, Huang, Qing, Yang, Mengli, Li, Bai, Li, Jingmei, Wang, Junbin, Que, Haiying, Chen, Li, Ren, Wenyan, Wan, Dandan, Li, Jiong, Wang, Wei, Shen, Guobo, Zhao, Zhiwei, Yang, Li, Yang, Jinliang, Wang, Zhenling, Su, Zhaoming, Wei, Yuquan, Cen, Xiaobo, Tanaka, Yoshimasa, Song, Xiangrong, Lu, Shuaiyao, Peng, Xiaozhong, Lu, Guangwen, and Wei, Xiawei

Published
2022
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25. Histones released by NETosis enhance the infectivity of SARS-CoV-2 by bridging the spike protein subunit 2 and sialic acid on host cells

Author

Hong, Weiqi, Yang, Jingyun, Zou, Jun, Bi, Zhenfei, He, Cai, Lei, Hong, He, Xuemei, Li, Xue, Alu, Aqu, Ren, Wenyan, Wang, Zeng, Jiang, Xiaohua, Zhong, Kunhong, Jia, Guowen, Yang, Yun, Yu, Wenhai, Huang, Qing, Yang, Mengli, Zhou, Yanan, Zhao, Yuan, Kuang, Dexuan, Wang, Junbin, Wang, Haixuan, Chen, Siyuan, Luo, Min, Zhang, Ziqi, Lu, Tianqi, Chen, Li, Que, Haiying, He, Zhiyao, Sun, Qiu, Wang, Wei, Shen, Guobo, Lu, Guangwen, Zhao, Zhiwei, Yang, Li, Yang, Jinliang, Wang, Zhenling, Li, Jiong, Song, Xiangrong, Dai, Lunzhi, Chen, Chong, Geng, Jia, Gou, Maling, Chen, Lu, Dong, Haohao, Peng, Yong, Huang, Canhua, Qian, Zhiyong, Cheng, Wei, Fan, Changfa, Wei, Yuquan, Su, Zhaoming, Tong, Aiping, Lu, Shuaiyao, Peng, Xiaozhong, and Wei, Xiawei

Published
2022
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31. Controlled Synthesis of Large-Area Oriented ZnO Nanoarrays.

Author

Lin, Haowei, Xing, Shibo, Jiang, Ao, Li, Mingxuan, Chen, Qing, Wang, Zhenling, Jiang, Lei, Li, Huiying, Wang, Jie, and Zhou, Chenchen

Subjects
SCANNING transmission electron microscopy, ZINC oxide, OPTOELECTRONIC devices
Abstract

Large-area oriented ZnO nanoarrays (including nanowire, nanorod, and nanotube) on ITO glass substrates are synthesized via the simple hydrothermal, electrodeposition, and electrochemical etching approach. The morphology of ZnO nanoarrays is controlled by adjusting the reaction temperature, reaction time, and current density. The scanning and transmission electron microscopy (SEM and TEM) results indicate the successful preparation of large-area oriented ZnO nanoarrays with different types, and the energy-dispersive X-microanalysis spectrum (EDS) and X-ray diffraction (XRD) results confirm that the composition of the obtained nanoarrays is ZnO. More importantly, the as-prepared ZnO nanotube arrays are observed with about a 40% increase in ultraviolet absorption intensity compared to the ZnO nanowire/nanorod arrays, due to having larger specific surface areas. The as-prepared different types of ZnO nanoarrays have great potential for applications in low-cost and high-performance optoelectronic devices. [ABSTRACT FROM AUTHOR]

Published
2024
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40. A two-dimensional cadmium-based metal–organic framework as an excellent probe: highly selective luminescent "turn on" detection of tetrahydrofuran and quantitative analysis of water.

Author

Qin, Bowen, Chen, Shuaiyu, Song, Guanghao, Sun, Wenzhe, Li, Wanting, Yue, Dan, Zhang, Bing, Li, Weidong, Ma, Qiang, and Wang, Zhenling

Subjects
METAL-organic frameworks, WATER analysis, TETRAHYDROFURAN, CADMIUM, QUANTITATIVE research, ORGANIC solvents
Abstract

The sensing of organic solvents and the determination of their water content are necessary conditions for ensuring environmental safety and organic solvent use. Herein, we selected a water-stable Cd-MOF, possessing 2D layers and amine groups, and optimized the synthesis conditions. The intensity of emission peaks gradually weakens with the increase in excitation wavelength in the range of 290–350 nm. The luminescent emission peaks exhibits a significant red shift with an increase in excitation wavelength at 355–400 nm. Tetrahydrofuran (THF) can significantly enhance the luminescent intensity of Cd-MOF compared to the others. Even in the presence of 5% volume fraction of other solvents, THF still shows a strong enhancement effect. These results confirm that this Cd-MOF can quickly and selectively detect THF through luminescent "turn on". Furthermore, the emission intensity of the Cd-MOF in THF gradually recedes with the increase in water, indicating its potential for the determination of water content of THF. The corresponding limit of detection is 0.14%, lower than that of some reported compounds. The interaction of THF and the amine groups of the ligand may lead to this specific enhancement of luminescence. In addition, the mixed matrix membrane with the functionality of MOF materials and the processability of polymers was synthesized, which can detect Fe3+, CrO42−, and Cr2O72− in water. [ABSTRACT FROM AUTHOR]

Published
2024
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46. A vaccine targeting the RBD of the S protein of SARS-CoV-2 induces protective immunity

Author

Yang, Jingyun, Wang, Wei, Chen, Zimin, Lu, Shuaiyao, Yang, Fanli, Bi, Zhenfei, Bao, Linlin, Mo, Fei, Li, Xue, Huang, Yong, Hong, Weiqi, Yang, Yun, Zhao, Yuan, Ye, Fei, Lin, Sheng, Deng, Wei, Chen, Hua, Lei, Hong, Zhang, Ziqi, Luo, Min, Gao, Hong, Zheng, Yue, Gong, Yanqiu, Jiang, Xiaohua, Xu, Yanfeng, Lv, Qi, Li, Dan, Wang, Manni, Li, Fengdi, Wang, Shunyi, Wang, Guanpeng, Yu, Pin, Qu, Yajin, Yang, Li, Deng, Hongxin, Tong, Aiping, Li, Jiong, Wang, Zhenling, Yang, Jinliang, Shen, Guobo, Zhao, Zhiwei, Li, Yuhua, Luo, Jingwen, Liu, Hongqi, Yu, Wenhai, Yang, Mengli, Xu, Jingwen, Wang, Junbin, Li, Haiyan, Wang, Haixuan, Kuang, Dexuan, Lin, Panpan, Hu, Zhengtao, Guo, Wei, Cheng, Wei, He, Yanlin, Song, Xiangrong, Chen, Chong, Xue, Zhihong, Yao, Shaohua, Chen, Lu, Ma, Xuelei, Chen, Siyuan, Gou, Maling, Huang, Weijin, Wang, Youchun, Fan, Changfa, Tian, Zhixin, Shi, Ming, Wang, Fu-Sheng, Dai, Lunzhi, Wu, Min, Li, Gen, Wang, Guangyu, Peng, Yong, Qian, Zhiyong, Huang, Canhua, Lau, Johnson Yiu-Nam, Yang, Zhenglin, Wei, Yuquan, Cen, Xiaobo, Peng, Xiaozhong, Qin, Chuan, Zhang, Kang, Lu, Guangwen, and Wei, Xiawei

Published
2020
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