Peifeng Su

Professor, Xiamen University

Peifeng Su received his B.Sc. (2001) in chemistry and his Ph.D. (2007) in theoretical chemistry from Xiamen University. From 2008.02 to 2009.11, he worked as a postdoctoral fellow with Dr. Hui Li at University of Nebraska-Lincoln, and then he went back to Xiamen University as an associate Professor. In 2020, he became full Professor. He authored the XEDA software, which is a general and multipurpose energy decomposition analysis Program. He has published over 70 papers and 4 Chapters.

Research Interests

  • Electron Correlation Theory
  • Intermolecular Interactions
  • Valence Bond Theory

Teaching course

  • Chemistry theory A
  • Basic quantum chemistry

Selected Publications

  • Xiong, X.; Zhang, Y.; Wu, W.; Su, P.* Energy Decomposition Analysis Method with the DFT-in-xTB Embedding Strategy for Intermolecular Interactions in Large Systems. J. Chem. Phys. 2025, 162 (12), 124103.
  • Zhang, Y.; Yan, L.; Wu, W.; Su, P.* Energy Decomposition Analysis Method Using Density Matrix Formulation. J. Chem. Phys. 2024, 160 (17), 174101.
  • Zhang, Y.; Xiong, X.; Wu, W.; Su, P.* Real-Space Energy Decomposition Analysis Method for Qualitative and Quantitative Interpretations. J. Chem. Phys. 2024, 161 (8), 084102.
  • Chen, S.; Ying, F.; Wu, W.; Su, P.* Energy Decomposition Analysis Method Based on the Constrained Active Space Unrestricted Mean-Field Method. J. Phys. Chem. A 2024, 128 (49), 10680–10688.
  • Xiong, X.; Friedman, R.;* Wu, W.; Su, P.* QM/MM-Based Energy Decomposition Analysis Method for Large Systems. J. Phys. Chem. A 2024, 128 (18), 3529–3538.
  • Tang, Z.; Shao, B.; Wu, W.; Su, P.* Energy Decomposition Analysis Methods for Intermolecular Interactions with Excited States. Phys. Chem. Chem. Phys. 2023, 25 (27), 18139–18148.
  • Xu, Y.; Zhang, S.; Wu, W.; Su, P.* Assessments of DFT-Based Energy Decomposition Analysis Methods for Intermolecular Interactions. J. Chem. Phys. 2023, 158 (12), 124116.
  • Xu, Y.; Zhang, S.; Lindahl, E.; Friedman, R.;* Wu, W.; Su, P.* A General Tight-Binding Based Energy Decomposition Analysis Scheme for Intermolecular Interactions in Large Molecules. J. Chem. Phys. 2022, 157 (3), 034104.
  • Tang, Z.; Song, Y.; Zhang, S.; Wang, W.; Xu, Y.; Wu, D.; Wu, W.;* Su, P.* XEDA, a Fast and Multipurpose Energy Decomposition Analysis Program. J. Comput. Chem. 2021, 42 (32), 2341–2351.
  • Xu, Y.; Friedman, R.;* Wu, W.; Su, P.* Understanding Intermolecular Interactions of Large Systems in Ground State and Excited State by Using Density Functional Based Tight Binding Methods. J. Chem. Phys. 2021, 154 (19), 194106.
  • Zhang, Y.; Wang, W.; Lasorne, B.;* Su, P.;* Wu, W. Diabatization around Conical Intersections with a New Phase-Corrected Valence-Bond-Based Compression Approach. J. Phys. Chem. Lett. 2021, 12 (7), 1885–1892.
  • Zhang, Y.; Su, P.;* Lasorne, B.;* Braïda, B.; Wu, W. A Novel Valence-Bond-Based Automatic Diabatization Method by Compression. J. Phys. Chem. Lett. 2020, 11 (13), 5295–5301.
  • Su, P.;* Tang, Z.; Wu, W.* Generalized Kohn-Sham Energy Decomposition Analysis and Its Applications. WIREs Comput. Mol. Sci. 2020, 10 (5), 1460.