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In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back

Abdulrahman Aldossary, Jorge Arturo Campos-Gonzalez-Angulo, Sergio Pablo-Garcia, Shi Xuan Leong, Ella Miray Rajaonson, Luca Thiede, Gary Tom, Andrew Wang, Davide Avagliano, Alan Aspuru-Guzik

Version 2 posted 02 May 2024

1,898

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Inorganic Chemistry

Working Paper

A 9-Connected Zirconium-Based Metal-Organic Framework for Ammonia Capture

Yongwei Chen, Xuan Zhang, Kaikai Ma, Zhijie Chen, Xingjie Wang, Julia Knapp, Selim Alayoglu, Fenfen Wang, Qibin Xia, Zhong Li, Timur Islamoglu, Omar Farha

Version 1 posted 06 August 2019

962

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Materials Science

Working Paper

Three-Dimensional Printing of Proteinaceous Structures by Aqueous Solvent-Directed Molecular Assembly

Xuan Mu, Yu Wang, Chengchen Guo, Yamin Li, Shengjie Ling, Wenwen Huang, Peggy Cebe, Huan-Hsuan Hsu, Fabio De Ferrari, Xiaocheng Jiang, Qiaobing Xu, Alessandra Balduini, Fiorenzo G. Omenetto, David L. Kaplan

Version 1 posted 03 June 2019

648

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Inorganic Chemistry

Working Paper

Orthogonal Synthesis of Highly Porous Zr-MOFs Assembled from Simple Building Blocks for Oxygen Storage

Jiafei Lyu, Xuan Zhang, Zhijie Chen, Ryther Anderson, Xingjie Wang, Megan C. Wasson, Peng Bai, Xianghai Guo, Timur Islamoglu, Diego Gómez-Gualdrón, Omar K. Farha

Version 1 posted 13 August 2019

1,010

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Theoretical and Computational Chemistry

Working Paper

A Very Deep Graph Convolutional Network for 13C NMR Chemical Shift Calculation with Density Functional Theory Level Performance for Structure Assignment

Wen-Jing Ai, Jing Li, Dongsheng Cao, Shao Liu, Yi-Yun Yuan, Yan Li, Gui-Shan Tan, Kang-Ping Xu, Xia Yu, Fenghua Kang, Zhen-Xing Zou, Wen-Xuan Wang

Version 2 posted 05 June 2023

354

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Theoretical and Computational Chemistry

Working Paper

[4Fe-4S]-mediated proton-coupled electron transfer enables the efficient degradation of chloroalkenes by reductive dehalogenases

Xuan Zhang, Zikuan Wang, Zhen Li, Sason Shaik, Binju Wang

Version 1 posted 30 November 2022

286

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Materials Chemistry

Working Paper

A soft, adhesive self-healing naked-eye strain/stress visualization patch

Zhi Zhao, Junjie Liu, Mengfei Wu, Xuan Yao, Haibin Wang, Xuemei Liu, Zhibin He, Xiaoyan Song

Version 1 posted 31 July 2023

327

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Chemical Engineering and Industrial Chemistry

Working Paper

The Sooting Behavior of Lactones as Sustainable Fuels

Zhanhong Xiang, Mehmet Acikel, Collin Hansen, Ga-Un Jeong, Seonah Kim, Charles McEnally, Raúl Pérez-Soto, Lisa Pfefferle, David Wang, Vivian Whoriskey, Yuan Xuan

Version 1 posted 08 July 2024

64

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1

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Biological and Medicinal Chemistry

Working Paper

Metabolomics reveals a unique CYP3A-mediated C(sp3)-C(sp2) bond cleavage via ipso-addition reaction in drug metabolism

Feng Li, Xuan Qin, Yong Wang, Kevin Mackenzie, Qiuji Ye, John M. Hakenjos, Jin Wang, Mingxing Teng, Lei Guo, Zhi Tan, Damian W. Young

Version 1 posted 05 June 2023

281

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2

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Materials Science

Working Paper

Metal Bond Strength Regulation Enables Large-scale Synthesis of Intermetallic Nanocrystals for Practical Fuel Cells

Jiashun Liang, Yangyang Wan, Houfu Lv, Xuan Liu, Fan Lv, Shenzhou Li, Jia Xu, Zhi Deng, Junyi Liu, Siyang Zhang, Yingjun Sun, Gang Lu, Jiantao Han, Guoxiong Wang, Yunhui Huang, Shaojun Guo, Qing Li

Version 2 posted 31 January 2023

911

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Refine Search

16 results in Xuan wang in Authors: Xuan wang

In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back

A 9-Connected Zirconium-Based Metal-Organic Framework for Ammonia Capture

Three-Dimensional Printing of Proteinaceous Structures by Aqueous Solvent-Directed Molecular Assembly

Orthogonal Synthesis of Highly Porous Zr-MOFs Assembled from Simple Building Blocks for Oxygen Storage

A Very Deep Graph Convolutional Network for 13C NMR Chemical Shift Calculation with Density Functional Theory Level Performance for Structure Assignment

[4Fe-4S]-mediated proton-coupled electron transfer enables the efficient degradation of chloroalkenes by reductive dehalogenases

A soft, adhesive self-healing naked-eye strain/stress visualization patch

The Sooting Behavior of Lactones as Sustainable Fuels

Metabolomics reveals a unique CYP3A-mediated C(sp3)-C(sp2) bond cleavage via ipso-addition reaction in drug metabolism

Metal Bond Strength Regulation Enables Large-scale Synthesis of Intermetallic Nanocrystals for Practical Fuel Cells

16 results in Authors: Xuan wang