Search Results - "Hua, Weijie"

Synergistic degradation of Orange G in water via water surface plasma assisted with β-Bi2O3/CaFe2O4 by Hua, Weijie, Kang, Yong

“…A coupling method of water surface plasma (WSP) with β -Bi 2 O 3 /CaFe 2 O 4 composite was applied to promote the elimination of aqueous Orange G (OG). The…”
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Simulating temperature and tautomeric effects for vibrationally resolved XPS of biomolecules: Combining time-dependent and time-independent approaches to fingerprint carbonyl groups by Wei, Minrui, Zuo, Junxiang, Tian, Guangjun, Hua, Weijie

“…Carbonyl groups (C=O) play crucial roles in the photophysics and photochemistry of biological systems. O1s x-ray photoelectron spectroscopy allows for targeted…”
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A QM/MM Study on the X‑ray Spectra of Organic Proton Transfer Crystals of Isonicotinamides by Ge, Guoyan, Zhang, Jun-Rong, Wang, Sheng-Yu, Wei, Minrui, Hua, Weijie

“…Proton transfer (PT) in organic crystals creates localized charges and strong hydrogen bonding (HB), making the self-consistent field (SCF) calculation of…”
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Transient X‑ray Absorption Spectral Fingerprints of the S1 Dark State in Uracil by Hua, Weijie, Mukamel, Shaul, Luo, Yi

“…Low-lying dark nπ* states play an important role in many photophysical and photochemical processes of organic chromophores. Transient X-ray absorption…”
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An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules by Hua, Shugui, Hua, Weijie, Li, Shuhua

“…An efficient implementation of the generalized energy-based fragmentation (GEBF) approach (Li, W.; Li, S.; Jiang, Y. J Phys. Chem. A 2007, 111, 2193) for…”
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Effects of structural variations to x-ray absorption spectra of g-C3N4: Insight from DFT and TDDFT simulations by Zhang, Jun-Rong, Wang, Sheng-Yu, Wei, Minrui, Fu, Qiang, Hua, Weijie

“…X-ray absorption spectroscopy (XAS) is widely employed for structure characterization of graphitic carbon nitride (g-C3N4) and its composites. Nevertheless,…”
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A Large Protonated Water Cluster H+(H2O)27 in a 3D Metal−Organic Framework by Wei, Meilin, He, Cheng, Hua, Weijie, Duan, Chunying, Li, Shuhua, Meng, Qingjin

“…A large protonated water cluster, H+(H2O)27, has been trapped and stabilized within the well-modulated cavity of a 3D metal−organic framework formed by…”
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Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene by Fronzoni, Giovanna, Baseggio, Oscar, Stener, Mauro, Hua, Weijie, Tian, Guangjun, Luo, Yi, Apicella, Barbara, Alfé, Michela, de Simone, Monica, Kivimäki, Antti, Coreno, Marcello

“…We performed a combined experimental and theoretical study of the C1s Near-Edge X-ray Absorption Fine-Structure (NEXAFS) spectroscopy and X-ray Photoelectron…”
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Manipulating spatial alignment of donor and acceptor in host–guest MOF for TADF by Liu, Xiao-Ting, Hua, Weijie, Nie, Hong-Xiang, Chen, Mingxing, Chang, Ze, Bu, Xian-He

“…Abstract Thermally activated delayed fluorescence (TADF) was achieved when electron-rich triphenylene (Tpl) donors were confined to a cage-based porous…”
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An approach for the preparation of highly sensitive electrochemical impedimetric immunosensors for the detection of illicit drugs by Yang, Ya, Pan, Jinyin, Hua, Weijie, Tu, Yifeng

“…•Highly sensitive immunosensor for detection of morphine and methamphetamine.•Electrochemical impedance as readout signal.•Self-assembly modified Au electrode…”
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Strain effect on the orientation-dependent harmonic spectrum of monolayer aluminum nitride by Wang, ZiWen, Jiang, ShiCheng, Yuan, GuangLu, Wu, Tong, Li, Cheng, Qian, Chen, Jin, Cheng, Yu, Chao, Hua, WeiJie, Lu, RuiFeng

“…In this study, we theoretically investigate the strain effect on the orientation-dependent high-order harmonic generation (HHG) of monolayer aluminum nitride…”
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Study of double core hole excitations in molecules by X-ray double-quantum-coherence signals: a multi-configuration simulation by Hua, Weijie, Bennett, Kochise, Zhang, Yu, Luo, Yi, Mukamel, Shaul

“…The multi-configurational self-consistent field method is employed to simulate the two-dimensional all-X-ray double-quantum-coherence (XDQC) spectroscopy, a…”
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Optimal Dispatching of Distribution Network Considering System Flexibility and User Thermal Comfort by Zhou, Buxiang, Zhang, Yuanhong, Zang, Tianlei, Hua, Weijie

“…To solve the problem that the uncertainty of distributed generation output seriously affects the safe and stable operation of distribution network, heat load,…”
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Global Impact and Balancing Act: Deciphering the Effect of Fluorination on B 1s Binding Energies in Fluorinated h‑BN Nanosheets by Xiao, Yang, Zhang, Jun-Rong, Wang, Sheng-Yu, Hua, Weijie

“…X-ray photoelectron spectroscopy (XPS) is an important characterization tool in the pursuit of controllable fluorination of two-dimensional hexagonal boron…”
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Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach by Hua, Weijie, Fang, Tao, Li, Wei, Yu, Jian-Guo, Li, Shuhua

“…The generalized energy-based fragmentation (GEBF) approach (Li, W.; Li, S.; Jiang, Y. J. Phys. Chem. A 2007, 111, 2193) is extended for geometry optimizations…”
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Mechanistic Insight on the Diels–Alder Reaction Catalyzed by a Self-Assembled Molecular Capsule by Xu, Lina, Hua, Weijie, Hua, Shugui, Li, Jun, Li, Shuhua

“…We combined Monte Carlo simulations and density functional theory calculations to study the mechanism of the Diels–Alder reaction of p-quinone and…”
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Monitoring conical intersections in the ring opening of furan by attosecond stimulated X-ray Raman spectroscopy by Hua, Weijie, Oesterling, Sven, Biggs, Jason D, Zhang, Yu, Ando, Hideo, de Vivie-Riedle, Regina, Fingerhut, Benjamin P, Mukamel, Shaul

“…Attosecond X-ray pulses are short enough to capture snapshots of molecules undergoing nonadiabatic electron and nuclear dynamics at conical intersections…”
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The role of transition dipole phase in atomic attosecond transient absorption from the multi-level model by Yuan, Guanglu, Jiang, Shicheng, Wang, Ziwen, Hua, Weijie, Yu, Chao, Jin, Cheng, Lu, Ruifeng

“…Based on a multilevel model considering enough bound electronic states of atoms, we theoretically study the role of the transition dipole phase (TDP) in the…”
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Effects of domain size on x-ray absorption spectra of boron nitride doped graphenes by Li, Xin, Hua, Weijie, Wang, Bo-Yao, Pong, Way-Faung, Glans, Per-Anders, Guo, Jinghua, Luo, Yi

“…Doping is an efficient way to open the zero band gap of graphene. The control of the dopant domain size allows us to tailor the electronic structure and the…”
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Theoretical Study of Core Excitations of Fullerene-Based Polymer Solar Cell Acceptors by Song, Xiuneng, Hua, Weijie, Ma, Yong, Wang, Chuankui, Luo, Yi

“…First-principles simulations for the C K-edge X-ray photoelectron (XPS) and near-edge X-ray fine-structure (NEXAFS) spectra of representative polymer solar…”
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