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Employment (4)

Nanjing University: Nanjing, Jiangsu, CN

2020-12-31 to present | Professor (School of Chemistry and Chemical Engineering)
Employment
Source: Self-asserted source
Wei Li

Nanjing University: Nanjing, Jiangsu, CN

2011-01-01 to 2020-12-30 | Associate Professor (School of Chemistry and Chemical Engineering)
Employment
Source: Self-asserted source
Wei Li

Michigan State University: East Lansing, MI, US

2010-06-01 to 2010-12-31 | Research Assistant Professor (Department of Chemistry)
Employment
Source: Self-asserted source
Wei Li

Michigan State University: East Lansing, MI, US

2007-10-01 to 2010-05-31 | Postdoc Research Associate (Department of Chemistry)
Employment
Source: Self-asserted source
Wei Li

Education and qualifications (2)

Nanjing University: Nanjing, Jiangsu, CN

2002-09-01 to 2007-07-10 | Ph. D (School of Chemistry and Chemical Engnieering)
Education
Source: Self-asserted source
Wei Li

Nanjing University: Nanjing, Jiangsu, CN

1998-09-01 to 2002-06-30 | B. S. (Kuang Yaming Honors School)
Education
Source: Self-asserted source
Wei Li

Works (50 of 96)

Items per page:
Page 1 of 2

Proton transport in liquid phosphoric acid: the role of nuclear quantum effects revealed by neural network potential

Physical Chemistry Chemical Physics
2025 | Journal article
DOI: 10.1039/D4CP04195J
Contributors: Pei Liu; Wei Li; Shuhua Li
Source: check_circle
Crossref

Efficient Computational Strategies of the Cluster-in-Molecule Local Correlation Approach for Interaction Energies of Large Host–Guest Systems

Journal of Chemical Theory and Computation
2025-03-25 | Journal article
DOI: 10.1021/acs.jctc.5c00020
Contributors: Hua Feng; Yang Zheng; Yuqi Wang; Shuhua Li; Wei Li
Source: check_circle
Crossref

Investigation of a Few Noble Metal Oxides with 17O Solid-State NMR Spectroscopy

ACS Omega
2025-03-25 | Journal article
DOI: 10.1021/acsomega.5c00998
Contributors: Yujie Wen; Fang Wang; Heqing Zhu; Changju Yang; Xiaokang Ke; Wei Li; Hua Huo; Luming Peng
Source: check_circle
Crossref

Two dimensional confinement induced discontinuous chain transitions for augmented electrocaloric cooling

Nature Communications
2025-01-15 | Journal article
DOI: 10.1038/s41467-024-55726-5
Contributors: Fang Wang; Zhong-Ye Wang; Yao-Rong Luo; Ming-Ding Li; Yu-Rong Yang; Wei Li; Xiao-Liang Wang; Tiannan Yang; Qun-Dong Shen
Source: check_circle
Crossref

Molecular dynamics simulations of liquid gallium alloy Ga–X (X = Pt, Pd, Rh) via machine learning potentials

Inorganic Chemistry Frontiers
2024 | Journal article
DOI: 10.1039/D3QI02410E
Contributors: Fang Fang; Jie Lin; Jiajia Li; Yu Zhang; Qiuyi Fu; Quanquan Zhou; Wei Li; Guobing Zhou; Zhen Yang
Source: check_circle
Crossref

Multiple-resonance thermally activated delayed fluorescence materials based on phosphorus central chirality for efficient circularly polarized electroluminescence

Materials Horizons
2024 | Journal article
DOI: 10.1039/D4MH00605D
Contributors: Yu Wang; Zi-Yi Lv; Zi-Xuan Chen; Shuai Xing; Zhong-Zhong Huo; Xian-Fang Hong; Li Yuan; Wei Li; You-Xuan Zheng
Source: check_circle
Crossref

Ultrafast hydrogen production in boron/oxygen-codoped graphitic carbon nitride revealed by nonadiabatic dynamics simulations

Physical Chemistry Chemical Physics
2024 | Journal article
DOI: 10.1039/D4CP01085J
Contributors: Huijuan Yang; Rongliang Wu; Wei Li; Jin Wen
Source: check_circle
Crossref

Block-Correlated Coupled Cluster Theory Based on the Generalized Valence Bond Reference for Singlet–Triplet Energy Gaps of Strongly Correlated Systems

The Journal of Physical Chemistry Letters
2024-11-14 | Journal article
DOI: 10.1021/acs.jpclett.4c02362
Contributors: Xiaochuan Ren; Jingxiang Zou; Wei Li; Shuhua Li
Source: check_circle
Crossref

Rich Sulfur Vacancies and Reduced Schottky Barrier Height Synergistically Enable Au/ZnIn2S4 with Enhanced Photocatalytic CO2 Reduction into CO

Inorganic Chemistry
2024-07-15 | Journal article
DOI: 10.1021/acs.inorgchem.4c02376
Contributors: Jie Lin; Jiale He; Qingling Huang; Yu Zhang; Wei Li; Jianqiang Hu; Guobing Zhou; Zhen Yang
Source: check_circle
Crossref

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

Journal of Chemical Theory and Computation
2024-05-14 | Journal article
DOI: 10.1021/acs.jctc.4c00087
Contributors: Yang Zheng; Zhigang Ni; Yuqi Wang; Wei Li; Shuhua Li
Source: check_circle
Crossref

Block-Correlated Coupled Cluster Theory with up to Four-Pair Correlation for Accurate Static Correlation of Strongly Correlated Systems

The Journal of Physical Chemistry Letters
2024-01-25 | Journal article
DOI: 10.1021/acs.jpclett.3c03373
Contributors: Xiaochuan Ren; Jingxiang Zou; Haodong Zhang; Wei Li; Shuhua Li
Source: check_circle
Crossref

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

Accounts of Chemical Research
2023-12-05 | Journal article
DOI: 10.1021/acs.accounts.3c00538
Contributors: Wei Li; Yuqi Wang; Zhigang Ni; Shuhua Li
Source: check_circle
Crossref

Synergism of the Plasmonic Effect and Schottky Junction to Effectively Facilitate Photocatalytic CO2 Reduction of Bi4O5I2@Cu

ACS Sustainable Chemistry & Engineering
2023-12-04 | Journal article
DOI: 10.1021/acssuschemeng.3c06046
Contributors: Qingling Huang; Jie Lin; Deshuai Yang; Yingfei Hu; Guobing Zhou; Wei Li; Jianqiang Hu; Zhen Yang
Source: check_circle
Crossref

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

Journal of Chemical Theory and Computation
2023-11-28 | Journal article
DOI: 10.1021/acs.jctc.3c00627
Contributors: Yuqi Wang; Yang Guo; Frank Neese; Edward F. Valeev; Wei Li; Shuhua Li
Source: check_circle
Crossref

Deep learning for complex chemical systems

National Science Review
2023-11-06 | Journal article
DOI: 10.1093/nsr/nwad335
Contributors: Wei Li; Guoqiang Wang; Jing Ma
Source: check_circle
Crossref

Theoretical Screening, Regulation, and Prediction of Transition Metal Phthalocyanine Electrocatalysts for NO Reduction into NH3

The Journal of Physical Chemistry C
2023-11-02 | Journal article
DOI: 10.1021/acs.jpcc.3c05006
Contributors: Yu Zhang; Jie Lin; Zhan Cheng; Jiajia Li; Jia Zhu; Quanquan Zhou; Wei Li; Guobing Zhou; Zhen Yang
Source: check_circle
Crossref

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

Electronic Structure
2023-03-01 | Journal article
DOI: 10.1088/2516-1075/acb1e7
Contributors: Dongbo Zhao; Kang Liao; Benkun Hong; Wei Li; Shuhua Li
Source: check_circle
Crossref

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

The Journal of Chemical Physics
2023-01-28 | Journal article
DOI: 10.1063/5.0137072
Contributors: Benkun Hong; Tao Fang; Wei Li; Shuhua Li
Source: check_circle
Crossref

Treating Polarization Effects in Charged and Polar Bio-Molecules Through Variable Electrostatic Parameters

Journal of Chemical Theory and Computation
2023-01-24 | Journal article
DOI: 10.1021/acs.jctc.2c01130
Contributors: Qiang Zhu; Yang Ge; Wei Li; Jing Ma
Source: check_circle
Crossref

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

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D1CP03934B
Contributors: Zheng Cheng; Jiahui Du; Lei Zhang; Jing Ma; Wei Li; Shuhua Li
Source: check_circle
Crossref

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

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D2CP02192G
Contributors: Kang Liao; Shiyu Dong; Zheng Cheng; Wei Li; Shuhua Li
Source: check_circle
Crossref

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

Journal of Chemical Theory and Computation
2022-12-13 | Journal article
DOI: 10.1021/acs.jctc.2c00911
Contributors: Jiahui Du; Kang Liao; Jing Ma; Wei Li; Shuhua Li
Source: check_circle
Crossref

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

Journal of Chemical Theory and Computation
2022-11-08 | Journal article
DOI: 10.1021/acs.jctc.2c00412
Contributors: Yuqi Wang; Zhigang Ni; Frank Neese; Wei Li; Yang Guo; Shuhua Li
Source: check_circle
Crossref

Transition orbital projection approach for excited state tracking

The Journal of Chemical Physics
2022-06-07 | Journal article
DOI: 10.1063/5.0081207
Contributors: Jiahui Du; Yixuan Ma; Jing Ma; Shuhua Li; Wei Li
Source: check_circle
Crossref

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

Chemical Science
2021 | Journal article
DOI: 10.1039/D1SC02574K
Contributors: Wei Li; Haibo Ma; Shuhua Li; Jing Ma
Source: check_circle
Crossref

Distinct structure assembly driven by metal–ligand binding in Au23 nanoclusters and its relation to photocatalysis

Chemical Communications
2021 | Journal article
DOI: 10.1039/D0CC08327E
Contributors: Shuohao Li; Yongnan Sun; Chenyang Wu; Weigang Hu; Wei Li; Xu Liu; Mingyang Chen; Yan Zhu
Source: check_circle
Crossref

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

Physical Chemistry Chemical Physics
2021 | Journal article
DOI: 10.1039/D1CP02814F
Contributors: Kang Liao; Shirong Wang; Wei Li; Shuhua Li
Source: check_circle
Crossref

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

Journal of Chemical Theory and Computation
2021-02-09 | Journal article
DOI: 10.1021/acs.jctc.0c00831
Contributors: Zhigang Ni; Yang Guo; Frank Neese; Wei Li; Shuhua Li
Source: check_circle
Crossref

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

Accounts of Chemical Research
2021-01-05 | Journal article
DOI: 10.1021/acs.accounts.0c00580
Contributors: Wei Li; Hao Dong; Jing Ma; Shuhua Li
Source: check_circle
Crossref

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

The Journal of Physical Chemistry A
2020-06-18 | Journal article
DOI: 10.1021/acs.jpca.0c04526
Contributors: Zheng Cheng; Dongbo Zhao; Jing Ma; Wei Li; Shuhua Li
Source: check_circle
Crossref

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

Journal of Chemical Theory and Computation
2020-05-12 | Journal article
DOI: 10.1021/acs.jctc.9b01298
Contributors: Dongbo Zhao; Xiaoling Shen; Zheng Cheng; Wei Li; Hao Dong; Shuhua Li
Source: check_circle
Crossref

Understanding of Competitive Hydrogen Bond Behavior of Imidazolium-Based Ionic Liquid Mixture around Single-Walled Carbon Nanotubes

The Journal of Physical Chemistry C
2020-03-26 | Journal article
DOI: 10.1021/acs.jpcc.9b11576
Contributors: Xueping Wang; Fangjia Fu; Kuilin Peng; Qin Huang; Wei Li; Xiangshu Chen; Zhen Yang
Source: check_circle
Crossref

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

The Journal of Physical Chemistry C
2020-02-27 | Journal article
DOI: 10.1021/acs.jpcc.9b09452
Contributors: Lei Zhang; Shiyu Hu; Linlin Yang; Wei Li; Shuhua Li; Wei Wang; Guixiang Zeng
Source: check_circle
Crossref

How intermolecular interactions influence electronic absorption spectra: insights from the molecular packing of uracil in condensed phases

Physical Chemistry Chemical Physics
2019 | Journal article
DOI: 10.1039/C8CP06152A
Contributors: Fangjia Fu; Kang Liao; Jing Ma; Zheng Cheng; Dong Zheng; Liuzhou Gao; Chungen Liu; Shuhua Li; Wei Li
Source: check_circle
Crossref

Telomerase and poly(ADP-ribose) polymerase-1 activity sensing based on the high fluorescence selectivity and sensitivity of TOTO-1 towards G bases in single-stranded DNA and poly(ADP-ribose)

Chemical Science
2019 | Journal article
DOI: 10.1039/C8SC05770B
Contributors: Haitang Yang; Fangjia Fu; Wei Li; Wei Wei; Yuanjian Zhang; Songqin Liu
Source: check_circle
Crossref

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

Electronic Structure
2019-11-04 | Journal article
DOI: 10.1088/2516-1075/ab5049
Contributors: Wei Li; Mingzhou Duan; Kang Liao; Benkun Hong; Zhigang Ni; Jing Ma; Shuhua Li
Source: check_circle
Crossref

Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems

Journal of Chemical Theory and Computation
2019-06-11 | Journal article
DOI: 10.1021/acs.jctc.9b00259
Contributors: Zhigang Ni; Yuqi Wang; Wei Li; Peter Pulay; Shuhua Li
Source: check_circle
Crossref

Cluster-in-Molecule Local Correlation Approach for Periodic Systems

Journal of Chemical Theory and Computation
2019-05-14 | Journal article
DOI: 10.1021/acs.jctc.8b01200
Contributors: Yuqi Wang; Zhigang Ni; Wei Li; Shuhua Li
Source: check_circle
Crossref

Fully optimized implementation of the cluster‐in‐molecule local correlation approach for electron correlation calculations of large systems

Journal of Computational Chemistry
2019-04-15 | Journal article
DOI: 10.1002/jcc.25730
Contributors: Zhigang Ni; Wei Li; Shuhua Li
Source: check_circle
Crossref

Structures and properties of large supramolecular coordination complexes predicted with the generalized energy-based fragmentation method

Physical Chemistry Chemical Physics
2018 | Journal article
DOI: 10.1039/C8CP05548C
Contributors: Dandan Yuan; Yunzhi Li; Wei Li; Shuhua Li
Source: check_circle
Crossref

Accurate Relative Energies and Binding Energies of Large Ice–Liquid Water Clusters and Periodic Structures

The Journal of Physical Chemistry A
2017 | Journal article
DOI: 10.1021/acs.jpca.7b03376
ARXIV:

http://dx.doi.org/10.1021/acs.jpca.7b03376

Source: Self-asserted source
Wei Li

Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method

Journal of Chemical Theory and Computation
2017 | Journal article
DOI: 10.1021/acs.jctc.7b00284
ARXIV:

http://dx.doi.org/10.1021/acs.jctc.7b00284

Source: Self-asserted source
Wei Li
grade
Preferred source (of 2)‎

Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?

Journal of Chemical Theory and Computation
2017 | Journal article
DOI: 10.1021/acs.jctc.6b00735
ARXIV:

http://dx.doi.org/10.1021/acs.jctc.6b00735

Source: Self-asserted source
Wei Li

Molecular-Level Insights into Size-Dependent Stabilization Mechanism of Gold Nanoparticles in 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid

The Journal of Physical Chemistry C
2017 | Journal article
DOI: 10.1021/acs.jpcc.6b11043
ARXIV:

http://dx.doi.org/10.1021/acs.jpcc.6b11043

Source: Self-asserted source
Wei Li

Syntheses, crystal structures and photophysical properties of d10 transition-metal (Ag+, Cu+, Cd2+ and Zn2+) coordination complexes based on a thiophene-containing heterocyclic thioamide

Journal of Coordination Chemistry
2017 | Journal article
DOI: 10.1080/00958972.2017.1364374
ARXIV: http://dx.doi.org/10.1080/00958972.2017.1364374
Source: Self-asserted source
Wei Li
grade
Preferred source (of 2)‎

Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method

Journal of Chemical Theory and Computation
2017-11-14 | Journal article
DOI: 10.1021/acs.jctc.7b00380
Contributors: Dongbo Zhao; Ruiheng Song; Wei Li; Jing Ma; Hao Dong; Shuhua Li
Source: check_circle
Crossref

Ab initio molecular dynamics with intramolecular noncovalent interactions for unsolvated polypeptides

Theoretical Chemistry Accounts
2016 | Journal article
DOI: 10.1007/s00214-015-1799-z
Source: Self-asserted source
Wei Li

Are fragment-based quantum chemistry methods applicable to medium-sized water clusters?

Phys. Chem. Chem. Phys.
2016 | Journal article
DOI: 10.1039/C6CP01931E
Source: Self-asserted source
Wei Li

Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems
Source: Self-asserted source
Wei Li

Factor Analysis of Conformations and NMR Signals of Rotaxanes: AIMD and Polarizable MD Simulations

The Journal of Physical Chemistry A
2016 | Journal article
DOI: 10.1021/acs.jpca.5b10085
ARXIV:

http://dx.doi.org/10.1021/acs.jpca.5b10085

Source: Self-asserted source
Wei Li
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Peer review (41 reviews for 9 publications/grants)

Review activity for ACS omega. (1)
Review activity for Computational and theoretical chemistry. (1)
Review activity for Journal of chemical information and modeling. (2)
Review activity for Journal of chemical physics. (1)
Review activity for Journal of chemical theory and computation : (20)
Review activity for Journal of physical chemistry. (2)
Review activity for Nature communications (1)
Review activity for The journal of physical chemistry letters. (1)
Review activity for The journal of physical chemistry. (12)
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