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Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

junjie yang, Zheng Pei, Jingheng Deng, Qin Wu, Yuezhi Mao, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Version 1 posted 24 August 2020

368

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Theoretical and Computational Chemistry

Working Paper

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

Zheng Pei, junjie yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Version 1 posted 24 August 2020

498

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Biological and Medicinal Chemistry

Working Paper

Network Representation Learning-Based Drug Mechanism Discovery and Anti-Inflammatory Response Against COVID-19

Wang Xiaoqi, Bin Xin, Zhijian Xu, Kenli LI, Fei Li, Wu Zhong, Weihong Tan, Shaoliang Peng

Version 3 posted 18 January 2021

1,444

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Theoretical and Computational Chemistry

Working Paper

The Synergetic and Multifaceted Nature of Carbon-Carbon Rotation Reveals the Origin of Stability for Bulky Alkane Dimers

Shubin Liu, Xinjie Wan, Xin He, Meng Li, Bin Wang, Chunying Rong

Version 1 posted 03 January 2022

152

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Materials Chemistry

Working Paper

An integrated ROS booster: Hydrogen sulfide-donating nanoclusters designed for multi-mode breast cancer treatment

Zixin Wang, Yuxuan Ge, Jiaqi Liu, Peiyunfeng Shi, Ruiyang Xue, Bin Hao, Yin Wang

Version 1 posted 06 December 2023

92

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Analytical Chemistry

Working Paper

Prediction of Protein B-factor Profiles based on Bidirectional Long Short-Term Memory Network

Qianqian Wang, Xiongjie Xiao, Zhiwei Miao, Xu Zhang, Bin Jiang, Maili Liu

Version 1 posted 14 September 2023

260

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Catalysis

Working Paper

Design principle of carbon supported single atom catalyst – interplay between d-band periodicity and local hybridization

Zhengda He, Jingyang Wang, Bin Ouyang

Version 1 posted 22 August 2023

239

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Catalysis

Working Paper

beta-Silicon Effect Enables Metal-Free Site-Selective Intermolecular Allylic C−H Amination

Shuang Lin, Yuan Liu, Kun-Yu Gao, Zhi-Hao Chen, Jiasheng Qian, Xiao-Bin Liu, Qingjiang Li, Honggen Wang

Version 1 posted 08 March 2024

462

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Energy

Working Paper

Computational investigation of MAX as intercalation host for rechargeable aluminum-ion battery

Lin Wang, Jingyang Wang, Bin Ouyang

Version 1 posted 16 August 2023

163

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Analytical Chemistry

Working Paper

An Efficient Approach for Obtaining Small and Macro-molecular 1H NMR Spectra Based on Neural Network

xiongjie xiao, Qianqian Wang, Xin Chai, Xu Zhang, Bin Jiang, Maili Liu

Version 1 posted 23 January 2024

161

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61 results in Bin Wang in Authors: Bin Wang

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

Network Representation Learning-Based Drug Mechanism Discovery and Anti-Inflammatory Response Against COVID-19

The Synergetic and Multifaceted Nature of Carbon-Carbon Rotation Reveals the Origin of Stability for Bulky Alkane Dimers

An integrated ROS booster: Hydrogen sulfide-donating nanoclusters designed for multi-mode breast cancer treatment

Prediction of Protein B-factor Profiles based on Bidirectional Long Short-Term Memory Network

Design principle of carbon supported single atom catalyst – interplay between d-band periodicity and local hybridization

beta-Silicon Effect Enables Metal-Free Site-Selective Intermolecular Allylic C−H Amination

Computational investigation of MAX as intercalation host for rechargeable aluminum-ion battery

An Efficient Approach for Obtaining Small and Macro-molecular 1H NMR Spectra Based on Neural Network

61 results in Authors: Bin Wang