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Physical Chemistry

Working Paper

Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States

Wenxin Hu, Pengfei Li, Jia-Ning Wang, Yuanfei Xue, Yan Mo, Jun Zheng, Xiaoliang Pan, Yihan Shao, Ye Mei

Version 1 posted 29 July 2020

294

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Organic Chemistry

Working Paper

Catalytic asymmetric oxidative coupling between C(sp3)–H bonds and carboxylic acids

Xian-Ming Liu, Fu Li, Tongkun Wang, Ling Dai, Yin Yang, Neng-Quan Jiang, Li-Yuan Xue, Jing-Yuan Liu, Xiao-Song Xue, Li-Jun Xiao, Qi-Lin Zhou

Version 1 posted 13 August 2024

859

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1

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Inorganic Chemistry

Working Paper

Controlled Synthesis of Cluster Mimics of Nitrogenase FeMo-cofactor

Yun-Yu Xu, Xue-Lian Jiang, Jia-Lu Chai, Shu-Juan Qiu, Juan He, Gan Xu, Jia Wei, Qiu-Xiang Yu, Hong-Ying Zhang, Yue Li, Xiao-Wen Zhang, Guo-Liang Cao, Yong Li, Yun-Shu Cui, Cong-Qiao Xu, Jun Li, Xu-Dong Chen

Version 1 posted 26 September 2024

697

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Theoretical and Computational Chemistry

Working Paper

Crucial Effect of Surface Oxygen Species on CO2 Electroreduction Performance in Ti@Cu Single Atom Alloys

Xue-long Zhang, Zhi-jun Wu, Wei Zhang, Fu-li Sun, Cun-biao Lin, Wen-xian Chen, Gui-lin Zhuang

Version 1 posted 22 December 2023

99

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Organic Chemistry

Working Paper

Template Synthesis to Solve the Unreachable Ortho C-H Func-tionalization Reaction of Iodobenzene

Bo-Sheng Zhang, Wan-Yuan Jia, Yi-Ming Wang, Svenja Warratz, Ze-Qiang Zhang, Xue-Ya Gou, Yong-Min Liang, Xi-Cun Wang, Zheng-Jun Quan, Lutz Ackermann

Version 1 posted 08 May 2023

824

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Norm-Conserving 4f-in-core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides

Jun-Bo Lu, Xue-Lian Jiang, Han-Shi Hu, Jun Li

Version 1 posted 13 September 2022

577

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Theoretical and Computational Chemistry

Working Paper

Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

Yuanfei Xue, Jia-Ning Wang, Wenxin Hu, Jun Zheng, Yongle Li, Xiaoliang Pan, Yan Mo, Yihan Shao, Lu Wang, Ye Mei

Version 1 posted 02 August 2021

314

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Polymer Science

Working Paper

Weldable and Closed-loop Recyclable Monolithic Dynamic Covalent Polymer Aerogels

Xinhai Zhang, Jun Zhao, Kai Liu, Guangfeng Li, Dong Zhao, Zhaoming Zhao, Junjun Wan, Xue Yang, Ruixue Bai, Yongming Wang, Wei Zhang, Xuzhou Yan

Version 2 posted 12 August 2021

708

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Analytical Chemistry

Working Paper

RT-Tranformer: Retention Time Prediction for Metabolite Annotation to Assist in Metabolite Identification

jun xue, Bingyi Wang, Weihua li

Version 2 posted 27 March 2023

533

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1

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Energy

Working Paper

Coupling Anionic Oxygen Redox with Selenium for Stable High-voltage Sodium Layered Oxide Cathodes

Zhichen Xue, Neha Bothra, Dechao Meng, Guangxia Feng, Yuqi Li, Tony Cui, Hongchang Hao, Sang-jun Lee, Yijin Liu, Michal Bajdich, Jagjit Nanda, Xueli Zheng

Version 1 posted 04 October 2024

131

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13 results in jun xue in Authors: jun xue

Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States

Catalytic asymmetric oxidative coupling between C(sp3)–H bonds and carboxylic acids

Controlled Synthesis of Cluster Mimics of Nitrogenase FeMo-cofactor

Crucial Effect of Surface Oxygen Species on CO2 Electroreduction Performance in Ti@Cu Single Atom Alloys

Template Synthesis to Solve the Unreachable Ortho C-H Func-tionalization Reaction of Iodobenzene

Norm-Conserving 4f-in-core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides

Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

Weldable and Closed-loop Recyclable Monolithic Dynamic Covalent Polymer Aerogels

RT-Tranformer: Retention Time Prediction for Metabolite Annotation to Assist in Metabolite Identification

Coupling Anionic Oxygen Redox with Selenium for Stable High-voltage Sodium Layered Oxide Cathodes

13 results in Authors: jun xue