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Biological and Medicinal Chemistry

Working Paper

iupacGPT: IUPAC-based large-scale molecular pre-trained model for property prediction and molecule generation

jiashun mao, jianmin wang, Kwang-Hwi Cho, Kyoung Tai No

Version 1 posted 15 May 2023

846

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2

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Physical Chemistry

Working Paper

Step-induced double-row pattern of interfacial water on rutile TiO2(110) at electrochemical conditions

Yan Sun, Cheng-Rong Wu, Feng Wang, Rui-Hao Bi, Yong-Bin Zhuang, Shuai Liu, Ming-Shu Chen, Kelvin H.-L. Zhang, Jia-Wei Yan, Bing-Wei Mao, Zhong-Qun Tian, Jun Cheng

Version 1 posted 19 May 2023

384

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Theoretical and Computational Chemistry

Working Paper

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

352

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1

Citations

Theoretical and Computational Chemistry

Working Paper

On the Entanglement of Chromophore and Solvent Orbitals

Xinwei Ji, Zheng Pei, Kim Ngan Huynh, Junjie Yang, Xiaoliang Pan, Binju Wang, Yuezhi Mao, Yihan Shao

Version 1 posted 08 October 2024

186

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Biological and Medicinal Chemistry

Working Paper

ABC of Kd Accuracy

Tong Ye Wang, Jean-Luc Rukundo, Zhiyuan Mao, Sergey N. Krylov

Version 1 posted 08 April 2024

209

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Catalysis

Working Paper

Allylic C‒H Alkylation of Internal and Terminal Alkenes with Alkenes by Rare-Earth Catalysts

Shunxi Dong, Shiyu Wang, Lichao Ning, Tao Mao, Yuqiao Zhou, Maoping Pu, Xiaoming Feng

Version 1 posted 04 July 2024

391

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Theoretical and Computational Chemistry

Working Paper

Towards an Understanding of Linear Scaling Relations Through Energy Decomposition Analysis

Jesse Di Censo, Chance Lander, Zheng Pei, Tien Le, G. T. Kusun Kalhara Gunasooriya, Bin Wang, Yuezhi Mao, Yihan Shao

Version 1 posted 15 October 2024

124

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Nanoscience

Working Paper

Tailored design of a water-based nanoreactor technology for producing processable sub-40 nm 3D COF nanoparticles at atmospheric conditions

Andrea Veciana, Gemma Llauradó-Capdevila, Alvaro Mayoral, Ramon Pons, David Rodríguez-San-Miguel, Lukas Hertle, Hao Ye, Minmin Mao, Semih Sevim, Alessandro Sorrenti, Bumjin Jang, Zuobin Wang, Xiang-Zhong Chen, Bradley J. Nelson, Roc Matheu, Carlos Franco, Salvador Pané, Josep Puigmartí-Luis

Version 1 posted 10 August 2023

429

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Theoretical and Computational Chemistry

Working Paper

Computing the relative affinity of chlorophylls 𝘢 and 𝘣 to light-harvesting complex II

Gehan A. Ranepura, Junjun Mao, Josh V. Vermaas, Jimin Wang, Christopher J. Gisriel, Rongmei Wei, Jose Ortiz-Soto, MD Raihan Uddin, Muhamed Amin, Gary W. Brudvig, Marilyn R. Gunner

Version 2 posted 04 October 2023

330

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Materials Science

Working Paper

Polariton-Assisted Excitation Energy Channeling in Organic Heterojunctions

Mao Wang, Manuel Hertzog, Karl Börjesson

Version 1 posted 09 September 2020

392

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Refine Search

19 results in Mao Wang in Authors: Mao Wang

iupacGPT: IUPAC-based large-scale molecular pre-trained model for property prediction and molecule generation

Step-induced double-row pattern of interfacial water on rutile TiO2(110) at electrochemical conditions

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

On the Entanglement of Chromophore and Solvent Orbitals

ABC of Kd Accuracy

Allylic C‒H Alkylation of Internal and Terminal Alkenes with Alkenes by Rare-Earth Catalysts

Towards an Understanding of Linear Scaling Relations Through Energy Decomposition Analysis

Tailored design of a water-based nanoreactor technology for producing processable sub-40 nm 3D COF nanoparticles at atmospheric conditions

Computing the relative affinity of chlorophylls 𝘢 and 𝘣 to light-harvesting complex II

Polariton-Assisted Excitation Energy Channeling in Organic Heterojunctions

19 results in Authors: Mao Wang