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Physical Chemistry

Working Paper

Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data

Yudong Qiu, Paul S. Nerenberg, Teresa Head-Gordon, Lee-Ping Wang

Version 1 posted 23 April 2019

882

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Theoretical and Computational Chemistry

Working Paper

Data-driven analysis of the number of Lennard-Jones types needed in a force field

Michael Schauperl, Sophie Kantonen, Lee-Ping Wang, Michael Gilson

Version 1 posted 22 May 2020

595

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Catalysis

Working Paper

Hydrogenolysis cleavage of Csp2-Csp3 bond over a metal-free NbOPO4 catalyst

Hao Zhou, Lu Chen, Yong Guo, Xiaohui Liu, Xin-Ping Wu, Xue-Qing Gong, Yanqin Wang

Version 1 posted 14 December 2021

248

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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

270

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Materials Chemistry

Working Paper

Bright, photostable, and long-circulating NIR-II nanoparticles for wholeprocess monitoring and evaluation of renal transplantation

Rongyuan Zhang, Ping Shen, Yu Xiong, Tianjing Wu, Gang Wang, Yucheng Wang, Liping Zhang, Han Yang, Wei He, Jian Du, Xuedong Wei, Siwei Zhang, Zijie Qiu, Weijie Zhang, Zheng Zhao, Ben Zhong Tang

Version 1 posted 02 March 2023

260

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Theoretical and Computational Chemistry

Working Paper

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

Chris Ringrose, Joshua Horton, Lee-Ping Wang, Daniel Cole

Version 1 posted 21 December 2021

457

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Physical Chemistry

Working Paper

Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics

Lee-Ping Wang, Chenchen Song

Version 2 posted 18 July 2019

766

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Theoretical and Computational Chemistry

Working Paper

Optimized Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters Based on Liquid-State Data

Sophie Kantonen, Hari S. Muddana, Niel M. Henriksen, Lee-Ping Wang, Michael Gilson

Version 1 posted 29 July 2019

732

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Force Field Partial Charges with Restrained Electrostatic Potential 2 (RESP2)

Michael Schauperl, Paul Nerenberg, Hyesu Jang, Lee-Ping Wang, Christopher I. Bayly, David Mobley, Michael Gilson

Version 1 posted 31 October 2019

1,379

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3

Citations

Biological and Medicinal Chemistry

Working Paper

Blood-brain barrier-penetrative fluorescent anticancer agents triggering paraptosis and ferroptosis for glioblastoma therapy

Jiefei Wang, Mingyue Cao, Lulu Han, Ping Shangguan, Yisheng Liu, Yong Zhong, Chaoyue Chen, Gaoyang Wang, Xiaoyu Chen, Ming Lin, Mengya Lu, Zhengqun Luo, Mu He, Herman H. Y. Sung, Guangle Niu, Jacky W. Y. Lam, Bingyang Shi, Ben Zhong Tang

Version 1 posted 08 March 2024

1,117

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Refine Search

36 results in Ping Wang in Authors: Ping Wang

Systematic Optimization of Water Models Using Liquid/Vapor Surface Tension Data

Data-driven analysis of the number of Lennard-Jones types needed in a force field

Hydrogenolysis cleavage of Csp2-Csp3 bond over a metal-free NbOPO4 catalyst

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

Bright, photostable, and long-circulating NIR-II nanoparticles for wholeprocess monitoring and evaluation of renal transplantation

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics

Optimized Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters Based on Liquid-State Data

Force Field Partial Charges with Restrained Electrostatic Potential 2 (RESP2)

Blood-brain barrier-penetrative fluorescent anticancer agents triggering paraptosis and ferroptosis for glioblastoma therapy

36 results in Authors: Ping Wang