Li W - Search Results

1

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

Zhao D, Song R, Li W, Ma J, Dong H, Li S. Zhao D, et al. Among authors: li s, li w. J Chem Theory Comput. 2017 Nov 14;13(11):5231-5239. doi: 10.1021/acs.jctc.7b00380. Epub 2017 Oct 18. J Chem Theory Comput. 2017. PMID: 28976772

2

Simulations of molecular self-assembled monolayers on surfaces: packing structures, formation processes and functions tuned by intermolecular and interfacial interactions.

Wen J, Li W, Chen S, Ma J. Wen J, et al. Among authors: li w. Phys Chem Chem Phys. 2016 Aug 17;18(33):22757-71. doi: 10.1039/c6cp01049k. Phys Chem Chem Phys. 2016. PMID: 27138016

3

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

Yuan D, Li Y, Ni Z, Pulay P, Li W, Li S. Yuan D, et al. Among authors: li s, li y, li w. J Chem Theory Comput. 2017 Jun 13;13(6):2696-2704. doi: 10.1021/acs.jctc.7b00284. Epub 2017 May 12. J Chem Theory Comput. 2017. PMID: 28478670

4

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

Ni Z, Li W, Li S. Ni Z, et al. Among authors: li s, li w. J Comput Chem. 2019 Apr 15;40(10):1130-1140. doi: 10.1002/jcc.25730. Epub 2018 Oct 26. J Comput Chem. 2019. PMID: 30362560

5

Cluster-in-Molecule Local Correlation Approach for Periodic Systems.

Wang Y, Ni Z, Li W, Li S. Wang Y, et al. Among authors: li s, li w. J Chem Theory Comput. 2019 May 14;15(5):2933-2943. doi: 10.1021/acs.jctc.8b01200. Epub 2019 Apr 5. J Chem Theory Comput. 2019. PMID: 30920828

6

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

Ni Z, Wang Y, Li W, Pulay P, Li S. Ni Z, et al. Among authors: li s, li w. J Chem Theory Comput. 2019 Jun 11;15(6):3623-3634. doi: 10.1021/acs.jctc.9b00259. Epub 2019 May 31. J Chem Theory Comput. 2019. PMID: 31091102 Free PMC article.

7

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

Zhao D, Shen X, Cheng Z, Li W, Dong H, Li S. Zhao D, et al. Among authors: li s, li w. J Chem Theory Comput. 2020 May 12;16(5):2995-3005. doi: 10.1021/acs.jctc.9b01298. Epub 2020 Apr 29. J Chem Theory Comput. 2020. PMID: 32302485

8

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

Cheng Z, Zhao D, Ma J, Li W, Li S. Cheng Z, et al. Among authors: li s, li w. J Phys Chem A. 2020 Jun 18;124(24):5007-5014. doi: 10.1021/acs.jpca.0c04526. Epub 2020 Jun 9. J Phys Chem A. 2020. PMID: 32459485

9

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

Li W, Dong H, Ma J, Li S. Li W, et al. Among authors: li s. Acc Chem Res. 2021 Jan 5;54(1):169-181. doi: 10.1021/acs.accounts.0c00580. Epub 2020 Dec 22. Acc Chem Res. 2021. PMID: 33350806

10

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

Ni Z, Guo Y, Neese F, Li W, Li S. Ni Z, et al. Among authors: li s, li w. J Chem Theory Comput. 2021 Feb 9;17(2):756-766. doi: 10.1021/acs.jctc.0c00831. Epub 2021 Jan 7. J Chem Theory Comput. 2021. PMID: 33410327

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