Wei LI's Group (NJU-Chemistry)

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Recent Publications

2023

Hong, B.; Fang, T.; Li, W.*; Li, S.* Predicting the Structures and Vibrational Spectra of Molecular Crystals Containing Large Molecules with the Generalized Energy-Based Fragmentation Approach. J. Chem. Phys. 2023, 158 (4), 044117. https://doi.org/10.1063/5.0137072.
Zhao, D.; Liao, K.; Hong, B.; Li, W.*; Li, S.* Accurate and Efficient Prediction of Vibrational Circular Dichroism Spectra of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method. Electron. Struct. 2023, 5 (1), 014001. https://doi.org/10.1088/2516-1075/acb1e7.
Zhu, Q.; Ge, Y.; Li, W.*; Ma, J.* Treating Polarization Effects in Charged and Polar Bio-Molecules Through Variable Electrostatic Parameters. J. Chem. Theory Comput. 2023, 19 (2), 396–411. https://doi.org/10.1021/acs.jctc.2c01130.

2022

Du, J.; Liao, K.; Ma, J.; Li, W.*; Li, S.* Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems. J. Chem. Theory Comput. 2022, 18 (12), 7630–7638. https://doi.org/10.1021/acs.jctc.2c00911.
Liao, K.; Dong, S.; Cheng, Z.; Li, W.*; Li, S*. Combined Fragment-Based Machine Learning Force Field with Classical Force Field and Its Application in the NMR Calculations of Macromolecules in Solutions. Phys. Chem. Chem. Phys. 2022, 24 (31), 18559-18567. https://doi.org/10.1039/D2CP02192G.
Du, J.; Ma, Y.; Ma, J.; Li, S.; Li, W.* Transition Orbital Projection Approach for Excited State Tracking. J. Chem. Phys. 2022, 156 (21), 214104. https://doi.org/10.1063/5.0081207.
Cheng, Z.; Du, J.; Zhang, L.; Ma, J.*; Li, W.*; Li, S.* Building Quantum Mechanics Quality Force Fields of Proteins with the Generalized Energy-Based Fragmentation Approach and Machine Learning. Phys. Chem. Chem. Phys. 2022, 24 (3), 1326–1337. (Inside cover) https://doi.org/10.1039/D1CP03934B.
Zhang, L.; Cheng, Z.; Li, W.*; Li, S.* Generalized Energy-Based Fragmentation Approach for the Accurate Binding Energies and Raman Spectra of Methane Hydrate Clusters. Chin. J. Chem. Phys. 2022, 35 (1), 167–176. https://doi.org/10.1063/1674-0068/cjcp2111256.
Wang, Y.; Ni, Z.; Neese, F.; Li, W.; Guo, Y.*; Li, S.* Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems. J. Chem. Theory Comput. 2022, 18 (11), 6510–6521. https\://doi.org/10.1021/acs.jctc.2c00412.
Li, Y.; Wang, D.; Fu, F.; Xia, Q.; Li, W.; Li, S.* Structures and Properties of Ionic Crystals and Condensed Phase Ionic Liquids Predicted with the Generalized Energy‐based Fragmentation Method. J. Comput. Chem. 2022, 43 (10), 704–716. https://doi.org/10.1002/jcc.26828.
Li, S.; Li, W.; Jiang, Y.; Ma, J.; Fang, T.; Hua, W.; Hua, S.; Dong, H.; Zhao, D.; Liao, K.; Zou, W.; Ni, Z.; Wang, Y.; Shen, X.; Hong, B. LSQC Program, Version 2.5. Nanjing University, Nanjing 2022. see https://itcc.nju.edu.cn/lsqc/ (LSQC Program)

2021

Li, W.; Dong, H.; Ma, J.; Li, S.* Structures and Spectroscopic Properties of Large Molecules and Condensed-Phase Systems Predicted by Generalized Energy-Based Fragmentation Approach. Acc. Chem. Res. 2021, 54 (1), 169–181. https://doi.org/10.1021/acs.accounts.0c00580.
Li, W.*******; Ma, H.***************; Li, S.; Ma, J.********* Computational and Data Driven Molecular Material Design Assisted by Low Scaling Quantum Mechanics Calculations and Machine Learning. Chem. Sci. **2021**, 12 (45), 14987–15006. https://doi.org/10.1039/D1SC02574K.
Fu, F.; Liao, K.; Liu, Z.; Hong, D.; Yang, H.; Tian, Y.; Wei, W.; Liu, C.; Li, S.; Ma, J.*; Li, W.* Controlled Fluorescence Enhancement of DNA-Binding Dye Through Chain Length Match between Oligoguanine and TOTO. J. Phys. Chem. B 2021, 125 (2), 518–527. https://doi.org/10.1021/acs.jpcb.0c09611.
Liao, K., Wang, S., Li, W.*, & Li, S.* Generalized energy-based fragmentation approach for calculations of solvation energies of large systems. Phys. Chem. Chem. Phys, 2021, 23(35), 19394-19401. https://doi.org/10.1039/D1CP02814F. This article is selected as 2021 PCCP HOT Article.
Du, J.; Liao, K.; Hong, B.; Wang, Z.; Ma, J.; Li, W.*; Li, S.* Generalized Energy-Based Fragmentation Clustering Algorithm for Localized Excited States. Chem. J. Chinese Universities, 2021, 42(7), 2227-2237. https://doi.org/10.7503/cjcu20210314
Ni, Z.; Guo, Y.; Neese, F.; Li, W.; Li, S.* Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. J. Chem. Theory Comput. 2021, 17 (2), 756–766. https://doi.org/10.1021/acs.jctc.0c00831.
Zhang, L.; Zhu, Q.; Gao, L.; Yang, L.; Li, W.; Li, S.; Zhu, J.*; Wang, W.*; Zeng, G.* Rational Design of the Nickel-Borane Complex for Efficient Hydrogenation of Styrene. J. Comput. Chem. 2021, 42 (8), 545–551. https://doi.org/https://doi.org/10.1002/jcc.26480.
Li, S.; Sun, Y.; Wu, C.; Hu, W.; Li, W.; Liu, X.; Chen, M.; Zhu, Y.* Distinct Structure Assembly Driven by Metal–Ligand Binding in Au23 Nanoclusters and Its Relation to Photocatalysis. Chem. Commun. 2021, 57 (17), 2176–2179. https://doi.org/10.1039/D0CC08327E.

2020

Cheng, Z.; Zhao, D.; Ma, J.; Li, W.; Li, S.* An On-the-Fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems. J. Phys. Chem. A 2020, 124 (24), 5007–5014. https://doi.org/10.1021/acs.jpca.0c04526.
Zhang, L.; Hu, S.; Yang, L.; Li, W.*; Li, S.; Wang, W.; Zeng, G.* H2 Activation by Heterobimetallic Gold(I)/Platinum(0) Complex: Theoretical Understanding of Electronic Processes and Prediction on More Active Species. J. Phys. Chem. C 2020, 124 (8), 4525–4533. https://doi.org/10.1021/acs.jpcc.9b09452.
Wang, X.; Fu, F.; Peng, K.; Huang, Q.; Li, W.*; Chen, X.*; Yang, Z.* Understanding of Competitive Hydrogen Bond Behavior of Imidazolium-Based Ionic Liquid Mixture around Single-Walled Carbon Nanotubes. J. Phys. Chem. C 2020, 124 (12), 6634–6645. https://doi.org/10.1021/acs.jpcc.9b11576.
Li, S.; Li, W.; Ma, J.; Dong, H.; Li, Y.; Yuan, D.; Hong, B.; Du, J. GEBF Database. 2020. see https://box.nju.edu.cn/published/gebfdatabase/. (GEBF Database)
Zhao, D.; Shen, X.; Cheng, Z.; Li, W.; Dong, H.*; Li, S.* Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method. J. Chem. Theory Comput. 2020, 16 (5), 2995–3005. https://doi.org/10.1021/acs.jctc.9b01298.
Zhang, L.; Oishi, T.; Gao, L.; Hu, S.; Yang, L.; Li, W.; Wu, S.; Shang, R.*; Yamamoto, Y.; Li, S.*; Wang, W.; Zeng, G.* Catalytic Dehydrogenation of Ammonia Borane Mediated by a Pt(0)/Borane Frustrated Lewis Pair: Theoretical Design. ChemPhysChem 2020, 21 (23), 2573–2578. https://doi.org/10.1002/cphc.202000661.
Barca, G. M. J.; Bertoni, C.; Carrington, L.; Datta, D.; De Silva, N.; Deustua, J. E.; Fedorov, D. G.; Gour, J. R.; Gunina, A. O.; Guidez, E.; Harville, T.; Irle, S.; Ivanic, J.; Kowalski, K.; Leang, S. S.; Li, H.; Li, W.; et al. and Gordon, M. S.* Recent Developments in the General Atomic and Molecular Electronic Structure System. J. Chem. Phys. 2020, 152 (15), 154102. https://doi.org/10.1063/5.0005188. (GAMESS Program)

2019

Li, W.*; Duan, M.; Liao, K.; Hong, B.; Ni, Z.; Ma, J.; Li, S.* Improved Generalized Energy-Based Fragmentation Approach and Its Applications to the Binding Energies of Supramolecular Complexes. Electron. Struct. 2019, 1 (4), 044003. https://doi.org/10.1088/2516-1075/ab5049.
Fu, F.; Liao, K.; Ma, J.; Cheng, Z.; Zheng, D.; Gao, L.; Liu, C.*; Li, S.; Li, W.* How Intermolecular Interactions Influence Electronic Absorption Spectra: Insights from the Molecular Packing of Uracil in Condensed Phases. Phys. Chem. Chem. Phys. **2019**, 21 (7), 4072–4081. https://doi.org/10.1039/C8CP06152A.
Wang, Y.; Ni, Z.; Li, W.*; Li, S.* Cluster-in-Molecule Local Correlation Approach for Periodic Systems. J. Chem. Theory Comput. **2019**, 15 (5), 2933–2943. https://doi.org/10.1021/acs.jctc.8b01200.
Ni, Z.; Li, W.*; Li, S.* Fully Optimized Implementation of the Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculations of Large Systems. J. Comput. Chem. **2019**, 40 (10), 1130–1140. https://doi.org/10.1002/jcc.25730.
Li, W. Fragmentation Approach in Quantum Chemistry. In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering; Elsevier, 2019. https://doi.org/https://doi.org/10.1016/B978-0-12-409547-2.11488-X.
Li, S.; Li, W.; Jiang, Y.; Ma, J.; Fang, T.; Hua, W.; Hua, S.; Dong, H.; Zhao, D.; Liao, K.; et al. LSQC Program, Version 2.4. Nanjing University, Nanjing 2019. see https://itcc.nju.edu.cn/lsqc/ (LSQC Program)
Wang, X.; Fu, F.; Peng, K.; Yang, Z.*; Hu, N.; Chen, X.*; Li, W.* Understanding of Structures, Dynamics, and Hydrogen Bonds of Imidazolium-Based Ionic Liquid Mixture from Molecular Dynamics Simulation. Chem. Phys. 2019, 525, 110391. https://doi.org/10.1016/j.chemphys.2019.110391
Ni, Z.; Wang, Y.; Li, W.; Pulay, P.*; Li, S.* Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems. J. Chem. Theory Comput. 2019, 15 (6), 3623–3634. https://doi.org/10.1021/acs.jctc.9b00259.
Yang, H.; Fu, F.; Li, W.; Wei, W.*; Zhang, Y.; Liu, S.* 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). Chem. Sci. 2019, 10 (13), 3706–3714. https://doi.org/10.1039/C8SC05770B.

2018

Liao, K.; Cheng, Z.; Li, Y.; Zhao, D.; Li, W.*; Li, S.* Fast Quantum Chemistry Calculations for Large Molecules and Condensed-Phase Systems: The Developments and Applications of Generalized Energy-Based Fragmentation Approach. Chin. Sci. Bull. **2018**, 63 (33), 3427–3441. https://doi.org/10.1360/N972018-00907.
Yuan, D.; Li, Y.; Li, W.; Li, S.* Structures and Properties of Large Supramolecular Coordination Complexes Predicted with the Generalized Energy-Based Fragmentation Method. Phys. Chem. Chem. Phys. 2018, 20 (45), 28894–28902. https://doi.org/10.1039/C8CP05548C.
Li, Y.; Yuan, D.; Wang, Q.; Li, W.; Li, S.* Accurate Prediction of the Structure and Vibrational Spectra of Ionic Liquid Clusters with the Generalized Energy-Based Fragmentation Approach: Critical Role of Ion-Pair-Based Fragmentation. Phys. Chem. Chem. Phys. 2018, 20 (19), 13547–13557. https://doi.org/10.1039/C8CP00513C.
Chi, Y.; You, X.*; Zhang, L.; Li, W. Utilization of Generalized Energy-Based Fragmentation Method on the Study of Hydrogen Abstraction Reactions of Large Methyl Esters. Combust. Flame 2018, 190, 467–476. https://doi.org/10.1016/j.combustflame.2017.12.021.

2017

Zhang, L.; Li, W.*; Fang, T.; Li, S. Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures. J. Phys. Chem. A 2017, 121 (20), 4030–4038. https://doi.org/10.1021/acs.jpca.7b03376.
Yuan, D.; Li, Y.; Ni, Z.; Pulay, P.; Li, W.*; Li, S.* Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method. J. Chem. Theory Comput. **2017**, 13 (6), 2696–2704. https://doi.org/10.1021/acs.jctc.7b00284.
Tao, Y.; Zou, W.; Jia, J.; Li, W.; Cremer, D.* Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water? J. Chem. Theory Comput. 2017, 13 (1), 55–76. https://doi.org/10.1021/acs.jctc.6b00735.
Zhao, D.; Song, R.; Li, W.; Ma, J.; Dong, H.*; Li, S.* Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method. J. Chem. Theory Comput. 2017, 13 (11), 5231–5239. https://doi.org/10.1021/acs.jctc.7b00380.
Wei, Y.-Z.; Cheng, Z.; Li, W.; Zhu, H.-B.* Syntheses, Crystal Structures and Photophysical Properties of D10 Transition-Metal (Ag+, Cu+, Cd2+ and Zn2+) Coordination Complexes Based on A Thiophene-Containing Heterocyclic Thioamide. J. Coord. Chem. 2017, 70 (16), 2900–2915. https://doi.org/10.1080/00958972.2017.1364374.
Li, Y.; Wang, G.; Li, W.; Wang, Y.; Li, S.* Understanding the Polymorphism-Dependent Emission Properties of Molecular Crystals Using a Refined QM/MM Approach. Phys. Chem. Chem. Phys. 2017, 19 (27), 17516–17520. https://doi.org/10.1039/C7CP03584E.

2016

Li, W.; Li, Y.; Lin, R.; Li, S.* Generalized Energy-Based Fragmentation Approach for Localized Excited States of Large Systems. J. Phys. Chem. A 2016, 120 (48), 9667–9677. https://doi.org/10.1021/acs.jpca.6b11193.
Li, W.; Ni, Z.; Li, S.* Cluster-in-Molecule Local Correlation Method for Post-Hartree–Fock Calculations of Large Systems. Mol. Phy. 2016, 114 (9), 1447–1460. https://doi.org/10.1080/00268976.2016.1139755.
Zhang, L.; Li, W.*; Fang, T.; Li, S. Ab Initio Molecular Dynamics with Intramolecular Noncovalent Interactions for Unsolvated Polypeptides. Theor. Chem. Acc. 2016, 135 (2), 34. https://doi.org/10.1007/s00214-015-1799-z.
Liu, P.; Li, W.*; Kan, Z.; Sun, H.; Ma, J.* Factor Analysis of Conformations and NMR Signals of Rotaxanes: AIMD and Polarizable MD Simulations. J. Phys. Chem. A **2016**, 120 (4), 490–502. https://doi.org/10.1021/acs.jpca.5b10085
Huang, Y.; Zhou, G.; Li, Y.; Yang, Z.*; Shi, M.; Wang, X.; Chen, X.*; Zhang, F.; Li, W. Molecular Dynamics Simulations of Temperature-Dependent Structures and Dynamics of Ethylammonium Nitrate Protic Ionic Liquid: The Role of Hydrogen Bond. Chem. Phys. 2016, 472, 105–111. https://doi.org/10.1016/j.chemphys.2016.03.020.
Wang, G.; Zhang, H.; Zhao, J.; Li, W.; Cao, J.; Zhu, C.*; Li, S.* Homolytic Cleavage of a B-B Bond by the Cooperative Catalysis of Two Lewis Bases: Computational Design and Experimental Verification. Angew. Chem. Int. Ed. 2016, 55 (20), 5985–5989. https://doi.org/10.1002/anie.201511917.
Wen, J.; Li, W.; Chen, S.; Ma, J.* Simulations of Molecular Self-Assembled Monolayers on Surfaces: Packing Structures, Formation Processes and Functions Tuned by Intermolecular and Interfacial Interactions. Phys. Chem. Chem. Phys. 2016, 18 (33), 22757–22771. https://doi.org/10.1039/C6CP01049K.
Yuan, D.; Shen, X.; Li, W.; Li, S.* Are Fragment-Based Quantum Chemistry Methods Applicable to Medium-Sized Water Clusters? Phys. Chem. Chem. Phys. 2016, 18 (24), 16491–16500. https://doi.org/10.1039/C6CP01931E.

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最近修改李伟 1103004, 2023-03-05