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Theoretical and Computational Chemistry

Working Paper

Towards Efficient and Unified Treatment of Static and Dynamic Correlations in Generalized Kohn-Sham Density Functional Theory

Yizhen Wang, Zihan Lin, Runhai Ouyang, Bin Jiang, Igor Ying Zhang, Xin Xu

Version 2 posted 12 June 2024

410

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Materials Chemistry

Working Paper

The Impact of Domain Knowledge on Universal Machine Learning Models

Lin Wang, Tanjin He, Bin Ouyang

Version 1 posted 05 August 2024

488

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Catalysis

Working Paper

Engineering of Saccharomyces pastorianus Old Yellow Enzyme 1 for the Synthesis of Pharmacologically Active (S)-Profen Derivatives

Guigao Liu, Shang Li, Qinghua Shi, Hengyu Li, Jiyang Guo, Jingping Ouyang, Xian Jia, Lihan Zhang, Song You, Bin Qin

Version 1 posted 31 August 2020

629

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Materials Chemistry

Working Paper

Identifying Practical DFT Functional for Predicting 0D and 1D Organic Metal Halide Hybrids

Yufang He, Md Sazedul Islam, Jarek Viera, Hanwei Gao, Jianwei Sun, Biwu Ma, Bin Ouyang

Version 1 posted 31 July 2024

155

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Catalysis

Working Paper

Charting the Electronic Structure for Discovering Low-cost Intermetallic Catalysts

Zhengda He, Bin Ouyang

Version 1 posted 10 May 2024

218

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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

231

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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

146

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7 results in Bin Ouyang in Authors: Bin Ouyang

Towards Efficient and Unified Treatment of Static and Dynamic Correlations in Generalized Kohn-Sham Density Functional Theory

The Impact of Domain Knowledge on Universal Machine Learning Models

Engineering of Saccharomyces pastorianus Old Yellow Enzyme 1 for the Synthesis of Pharmacologically Active (S)-Profen Derivatives

Identifying Practical DFT Functional for Predicting 0D and 1D Organic Metal Halide Hybrids

Charting the Electronic Structure for Discovering Low-cost Intermetallic Catalysts

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

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

7 results in Authors: Bin Ouyang