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6 results in Authors: Weijie Hua

Neutral and Dicationic [5]helicene-embedded Cycloparaphenylene Nanohoops with Möbius Topology and Local/In-Plane Aromaticity

Huiji Yang, Shengzhu Guo, Weijie Guo, Lin Liu, Xiaoyu Liu, Jing He, Yanqing Fan, Zhe Lian, Xiaonan Li, Shu Huang, Xuebo Chen, Ying Wang, Hua Jiang

Version 2 posted 29 October 2024

895

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Physical Chemistry

Working Paper

Deciphering the Cu(I):O2 to Cu(II):O2- Transition along the Binding Pathway through Computational Transient X-ray Absorption Spectra

Sheng-Yu Wang, Jun-Rong Zhang, Guoyan Ge, Weijie Hua

Version 1 posted 10 January 2025

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Theoretical and Computational Chemistry

Working Paper

On the Core Hole Effect to Valence Excitations: Tracking and Visualizing the Same Excitation in XPS Shake-Up and UV-Absorption Spectra

Jun-Rong Zhang, Sheng-Yu Wang, Weijie Hua

Version 1 posted 05 April 2024

166

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Theoretical and Computational Chemistry

Working Paper

Tracing Ultrafast Photo-Dissociation Pathways in Phenol: Transient X-ray Absorption Signatures

Guoyan Ge, Sheng-Yu Wang, Weijie Hua

Version 1 posted 29 May 2024

499

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Physical Chemistry

Working Paper

Interpreting the antibonding nature between Cu and O$_2$ in two copper enzyme models from computational X-ray absorption spectra at the Cu L$_{2,3}$-edge

Sheng-Yu Wang, Jun-Rong Zhang, Meiyuan Guo, Weijie Hua

Version 1 posted 30 May 2023

160

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Physical Chemistry

Working Paper

Mapping Hydrogen Positions along the Proton Transfer Pathway in an Organic Crystal by Computational X-ray Spectra

Guoyan Ge, Jun-Rong Zhang, Sheng-Yu Wang, Minrui Wei, Yongfei Ji, Sai Duan, Kiyoshi Ueda, Weijie Hua

Version 1 posted 01 February 2024

161

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6 results in Weijie Hua in Authors: Weijie Hua

Neutral and Dicationic [5]helicene-embedded Cycloparaphenylene Nanohoops with Möbius Topology and Local/In-Plane Aromaticity

Deciphering the Cu(I):O2 to Cu(II):O2- Transition along the Binding Pathway through Computational Transient X-ray Absorption Spectra

On the Core Hole Effect to Valence Excitations: Tracking and Visualizing the Same Excitation in XPS Shake-Up and UV-Absorption Spectra

Tracing Ultrafast Photo-Dissociation Pathways in Phenol: Transient X-ray Absorption Signatures

Interpreting the antibonding nature between Cu and O$_2$ in two copper enzyme models from computational X-ray absorption spectra at the Cu L$_{2,3}$-edge

Mapping Hydrogen Positions along the Proton Transfer Pathway in an Organic Crystal by Computational X-ray Spectra

6 results in Authors: Weijie Hua