Wei Li - Dissemin

All papers authored by Wei Li

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2024 Yang Zheng, Zhigang Ni

, Yuqi Wang, Wei Li

, Shuhua Li

Analytical Gradient Using Cluster-in-Molecule RI-MP2 Method for the Geometry Optimizations of Large Systems

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Xiaochuan Ren, Jingxiang Zou, Haodong Zhang, Wei Li

, Shuhua Li

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2023 Wei Li

, Yuqi Wang, Zhigang Ni

, Shuhua Li

Cluster-in-Molecule Local Correlation Method for Dispersion Interactions in Large Systems and Periodic Systems

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Yuqi Wang, Yang Guo

, Frank Neese

, Edward F. Valeev

, Wei Li

, Shuhua Li

Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules

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This paper is made freely available by the publisher.

Dongbo Zhao

, Kang Liao, Benkun Hong

, Wei Li

, Shuhua Li

Accurate and efficient prediction of vibrational circular dichroism spectra of condensed-phase systems with the generalized energy-based fragmentation method

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Benkun Hong

, Tao Fang, Wei Li

, Shuhua Li

Predicting the structures and vibrational spectra of molecular crystals containing large molecules with the generalized energy-based fragmentation approach

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2022 Jiahui Du, Kang Liao, Jing Ma

, Wei Li

, Shuhua Li

Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems

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Yuqi Wang, Zhigang Ni

, Frank Neese

, Wei Li

, Yang Guo

, Shuhua Li

Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems

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Jiahui Du, Yixuan Ma, Jing Ma

, Shuhua Li

, Wei Li

Transition orbital projection approach for excited state tracking

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Zheng Cheng, Jiahui Du, Lei Zhang, Jing Ma

, Wei Li

, Shuhua Li

Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning

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Kang Liao, Shiyu Dong, Zheng Cheng, Wei Li

, Shuhua Li

Combined fragment-based machine learning force field with classical force field and its application in the NMR calculations of macromolecules in solutions

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2021 Fangjia Fu, Kang Liao, Ziteng Liu, Daocheng Hong

, Haitang Yang, Yuxi Tian, Wei Wei

, Chungen Liu

, Shuhua Li

, Jing Ma

, Wei Li

Controlled Fluorescence Enhancement of DNA-Binding Dye Through Chain Length Match between Oligoguanine and TOTO

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Zhigang Ni

, Yang Guo

, Frank Neese

, Wei Li

, Shuhua Li

Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems

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Wei Li

, Haibo Ma

, Shuhua Li

, Jing Ma

Computational and data driven molecular material design assisted by low scaling quantum mechanics calculations and machine learning

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Kang Liao

, Shirong Wang

, Wei Li

, Shuhua Li

Generalized energy-based fragmentation approach for calculations of solvation energies of large systems

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2020 Wei Li

, Hao Dong

, Jing Ma

, Shuhua Li

Structures and Spectroscopic Properties of Large Molecules and Condensed-Phase Systems Predicted by Generalized Energy-Based Fragmentation Approach

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Zheng Cheng, Dongbo Zhao, Jing Ma

, Jing, Wei Li

, Shuhua Li

An On-the-fly Approach to Construct Generalized Energy‒Based Fragmentation Machine Learning Force Fields of Complex Systems

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Dongbo Zhao

, Xiaoling Shen, Zheng Cheng, Wei Li

, Hao Dong

, Shuhua Li

Accurate and Efficient Prediction of NMR Parameters of Condensed–Phase Systems with the Generalized Energy–Based Fragmentation Method

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Lei Zhang, Shiyu Hu, Linlin Yang, Wei Li

, Shuhua Li

, Wei Wang

, Guixiang Zeng

H2 Activation by Heterobimetallic Gold(I)/Platinum(0) Complex: Theoretical Understanding of Electronic Processes and Prediction on More Active Species

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2019 Wei Li

, Mingzhou Duan, Kang Liao, Benkun Hong, Zhigang Ni, Jing Ma

, Shuhua Li

Improved generalized energy-based fragmentation approach and its applications to the binding energies of supramolecular complexes

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All papers authored by Wei Li