Wei LI's Group (NJU-Chemistry)

• Home | Members | Gallery | Contacts | Information
• Research: Field | Foundations | Publications | Talks | Research ID | ORCID
• Teaching: Advanced Physical Chemistry | Chemical Reaction Dynamics | Quantum Chemistry
• Links: Nanjing University | NJU-Chemistry | NJU-ITCC | LSQC

More Publications

2015

• Li, W.; Chen, C.; Zhao, D.; Li, S.* LSQC: Low Scaling Quantum Chemistry Program. Int. J. Quantum Chem. 2015, 115 (10), 641–646. https://doi.org/10.1002/qua.24831.
• Fang, T.; Li, W.; Gu, F.; Li, S.* Accurate Prediction of Lattice Energies and Structures of Molecular Crystals with Molecular Quantum Chemistry Methods. J. Chem. Theory Comput. 2015, 11 (1), 91–98. https://doi.org/10.1021/ct500833k.
• Dong, H.; Li, W.; Sun, J.; Li, S.; Klein, M. L. Understanding the Boron-Nitrogen Interaction and Its Possible Implications in Drug Design. J. Phys. Chem. B 2015, 119 (45), 14393–14401. https://doi.org/10.1021/acs.jpcb.5b07783.
• Piecuch, P.; Włoch, M.; Gour, J. R.; Li, W.; Lutz, J. J. Dealing with Chemical Reaction Pathways and Electronic Excitations in Molecular Systems via Renormalized and Active-Space Coupled-Cluster Methods. AIP Conf. Proc. 2015, 1642 (1), 172–175. https://doi.org/10.1063/1.4906643.

2014

• Li, W.; Li, S.* Cluster-in-Molecule Local Correlation Method for Large Systems. Sci. China Chem. 2014, 57 (1), 78–86. https://doi.org/10.1007/s11426-013-5022-6.
• Guo, Y.; Li, W.; Yuan, D.; Li, S.* The Relative Energies of Polypeptide Conformers Predicted by Linear Scaling Second-Order Møller-Plesset Perturbation Theory. Sci. China Chem. 2014, 57 (10), 1393–1398. https://doi.org/10.1007/s11426-014-5181-0.
• Li, S.*; Li, W.; Ma, J. Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates. Acc. Chem. Res. 2014, 47 (9), 2712–2720. https://doi.org/10.1021/ar500038z.
• Wang, K.; Li, W.*; Li, S. Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H2O)20. J. Chem. Theory Comput. 2014, 10 (4), 1546–1553. https://doi.org/10.1021/ct401060m.
• Guo, Y.; Li, W.; Li, S.* Improved Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculation of Large Systems. J. Phys. Chem. A 2014, 118 (39), 8996–9004. https://doi.org/10.1021/jp501976x.
• Liu, P.; Li, W.; Liu, L.; Wang, L.; Ma, J.* Theoretical Study on Conformation Dynamics of Three-Station Molecular Shuttle in Different Environments and Its Influence on NMR Chemical Shifts and Binding Interactions. J. Phys. Chem. A 2014, 118 (39), 9032–9044. https://doi.org/10.1021/jp5020516.

2013

• Li, W. Linear Scaling Explicitly Correlated MP2-F12 and ONIOM Methods for the Long-Range Interactions of the Nanoscale Clusters in Methanol Aqueous Solutions. J. Chem. Phys. 2013, 138 (1), 014106. https://doi.org/10.1063/1.4773011.
• Meng, S.; Li, W.; Yin, X.; Xie, J. A Comprehensive Theoretical Study of the Hydrogen Bonding Interactions and Microscopic Solvation Structures of a Pyridyl-Urea-Based Hydrogelator in Aqueous Solution. Comput. Theor. Chem. 2013, 1006, 76–84. https://doi.org/10.1016/j.comptc.2012.11.011.
• Hua, S.; Li, W.; Li, S.* The Generalized Energy-Based Fragmentation Approach with an Improved Fragmentation Scheme: Benchmark Results and Illustrative Applications. ChemPhysChem 2013, 14 (1), 108–115. https://doi.org/10.1002/cphc.201200867.

2012

• Kozlowski, P. M.; Kumar, M.; Piecuch, P.; Li, W.; Bauman, N. P.; Hansen, J. A.; Lodowski, P.; Jaworska, M. The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations. J. Chem. Theory Comput. 2012, 8 (6), 1870–1894. https://doi.org/10.1021/ct300170y.
• Li, W.; Guo, Y.; Li, S.* A Refined Cluster-in-Molecule Local Correlation Approach for Predicting the Relative Energies of Large Systems. Phys. Chem. Chem. Phys. 2012, 14 (21), 7854–7862. https://doi.org/10.1039/c2cp23916g.
• Guo, Y.; Li, W.; Li, S.* An Improved Localized Molecular-Orbital Assembler Approach for Hartree-Fock Calculations of General Large Molecules. Chem. Phys. Lett. 2012, 539–540, 186–190. https://doi.org/10.1016/j.cplett.2012.05.004.

2011

• Li, W.; Hua, W.; Fang, T.; Li, S.* The Energy-Based Fragmentation Approach for Ab Initio Calculations of Large Systems. In Comput. Methods Large Syst. Electron. Struct. Approaches Biotechnol. Nanotechnol.; Reimers, J. R., Ed.; Wiley Blackwell, 2011; pp 227–258.
• Hua, S.; Xu, L.; Li, W.; Li, S.* Cooperativity in Long α- And 310-Helical Polyalanines: Both Electrostatic and van Der Waals Interactions Are Essential. J. Phys. Chem. B 2011, 115 (39), 11462–11469. https://doi.org/10.1021/jp203423w.

2010

• Li, W.; Piecuch, P. Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Møller-Plesset Perturbation Theories. J. Phys. Chem. A 2010, 114 (24), 6721–6727. https://doi.org/10.1021/jp1038738.
• Li, W.; Piecuch, P. Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles. J. Phys. Chem. A 2010, 114 (33), 8644–8657. https://doi.org/10.1021/jp100782u.
• Arora, P.; Li, W.; Piecuch, P.; Evans, J. W.; Albao, M.; Gordon, M. S. Diffusion of Atomic Oxygen on the Si(100) Surface. J. Phys. Chem. C 2010, 114 (29), 12649–12658. https://doi.org/10.1021/jp102998y.

2009

• Li, W.; Piecuch, P.; Gour, J. R.; Li, S. Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Approaches. J. Chem. Phys. 2009, 131 (11), 114109. https://doi.org/10.1063/1.3218842.
• Zhao, Y.; Tishchenko, O.; Gour, J. R.; Li, W.; Lutz, J. J.; Piecuch, P.; Truhlar, D. G. Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone. J. Phys. Chem. A 2009, 113 (19), 5786–5799. https://doi.org/10.1021/jp811054n.
• Li, W.; Piecuch, P.; Gour, J. R. Linear Scaling Local Correlation Extensions of the Standard and Renormalized Coupled-Cluster Methods. In Adv. Theory At. Mol. Syst. Concept. Comput. Adv. Quantum Chem.; Piecuch, P., Maruani, J., DelgadoBarrio, G., Wilson, S., Eds.; Progress in Theoretical Chemistry and Physics; SPRINGER: NETHERLANDS, 2009; Vol. 19, pp 131–195. https://doi.org/10.1007/978-90-481-2596-8_8.

2008

• Li, W.; Dong, H.; Li, S. Relative Energies of Proteins and Water Clusters Predicted with the Generalized Energy-Based Fragmentation Approach. In Frontiers in Quantum Systems in Chemistry and Physics; Wilson, S., Grout, P. J., Maruani, J., DelgadoBarrio, G., Piecuch, P., Eds.; Progress in Theoretical Chemistry and Physics; 2008; Vol. 18, pp 289–299. https://doi.org/10.1007/978-1-4020-8707-3_12.
• Li, S.; Li, W. Fragment Energy Approach to Hartree–Fock Calculations of Macromolecules. Ann. Rep. Sect. C 2008, 104, 256. https://doi.org/10.1039/b703896h.
• Li, H.; Li, W.; Li, S.; Ma, J. Fragmentation-Based QM/MM Simulations: Length Dependence of Chain Dynamics and Hydrogen Bonding of Polyethylene Oxide and Polyethylene in Aqueous Solutions. J. Phys. Chem. B 2008, 112 (23), 7061–7070. https://doi.org/10.1021/jp800777e.
• Hua, W.; Fang, T.; Li, W.; Yu, J. G.; Li, S. Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach. J. Phys. Chem. A 2008, 112 (43), 10864–10872. https://doi.org/10.1021/jp8026385.

2007

• Li, W.; Li, S.; Jiang, Y. Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules. J. Phys. Chem. A 2007, 111 (11), 2193–2199. https://doi.org/10.1021/jp067721q.

2006

• Li, W.; Fang, T.; Li, S. A Fragment Energy Assembler Method for Hartree-Fock Calculations of Large Molecules. J. Chem. Phys. 2006, 124 (15), 154102. https://doi.org/10.1063/1.2186997.
• Li, S.; Shen, J.; Li, W.; Jiang, Y. An Efficient Implementation of the “Cluster-in-Molecule” Approach for Local Electron Correlation Calculations. J. Chem. Phys. 2006, 125 (7), 74109. https://doi.org/10.1063/1.2244566.
• Ma, J.; Li, S.; Li, W. A Multireference Configuration Interaction Method Based on the Separated Electron Pair Wave Functions. J. Comput. Chem. 2006, 27 (1), 39–47. https://doi.org/10.1002/jcc.20319.

2005

• Li, S.; Li, W.; Fang, T. An Efficient Fragment-Based Approach for Predicting the Ground-State Energies and Structures of Large Molecules. J. Am. Chem. Soc. 2005, 127 (19), 7215–7226. https://doi.org/10.1021/ja0427247.
• Li, W.; Li, S. A Localized Molecular-Orbital Assembler Approach for Hartree–Fock Calculations of Large Molecules. J. Chem. Phys. 2005, 122 (19), 194109. https://doi.org/10.1063/1.1898212.

2004

• Li, W.; Li, S. Divide-and-Conquer Local Correlation Approach to the Correlation Energy of Large Molecules. J. Chem. Phys. 2004, 121 (14), 6649–6657. https://doi.org/10.1063/1.1792051.

2003

• Li, S.-H.; Li, W.; Ma, J. A Quick Estimate of the Correlation Energy for Alkanes. Chin. J. Chem. 2003, 21 (11), 1422–1429. https://doi.org/10.1002/cjoc.20030211106.

最近修改 李伟 1103004, 2021-04-15