Education:
Bachelor of Science, Xiamen University (June 2001);
Doctor of Science, Xiamen University (December 2007);
Visiting Scholar, Department of Chemistry, University of Minnesota, USA (November 2006 - January 2007)
Graduate School of Chemistry, University of Nebraska, USA (February 2008 - October 2009)
Principal Research Interests:
1. Method development and application for molecular interactions. 2. Method development and application for chemical bonds.
Selected Recent Publications:
Valence bond theory:
(1) Su, P., L. Song, W. Wu, P. C. Hiberty and S. Shaik. "Valence Bond Calculations of Hydrogen Transfer Reactions: A General Predictive Pattern Derived from Theory." Journal of the American Chemical Society 2004, 126(41): 13539-13549.
(2) Su, P., F. Ying, W. Wu, P. C. Hiberty and S. Shaik. "The Menshutkin Reaction in the Gas Phase and in Aqueous Solution: A Valence Bond Study." ChemPhysChem 2007, 8(18): 2603-2614.
(3) Su, P., L. Song, W. Wu, P. C. Hiberty and S. Shaik. "A valence bond study of the dioxygen molecule." Journal of Computational Chemistry 2007, 28(1): 185-197.
(4) Su, P., W. Wu, S. Shaik and P. C. Hiberty. "A Valence Bond Study of the Low-Lying States of the NF Molecule." ChemPhysChem 2008, 9(10): 1442-1452.
(5) Su, P., L. Song, W. Wu, S. Shaik and P. C. Hiberty. "Heterolytic Bond Dissociation in Water: Why Is It So Easy for C4H9Cl But Not for C3H9SiCl?" The Journal of Physical Chemistry A 2008, 112(13): 2988-2997
(6) Su, P., W. Wu, C. P. Kelly, C. J. Cramer and D. G. Truhlar. "VBSM: A Solvation Model Based on Valence Bond Theory†." The Journal of Physical Chemistry A 2008, 112(50): 12761-12768.
(7) Su, P., J. Wu, J. Gu, W. Wu, S. Shaik and P. C. Hiberty. "Bonding Conundrums in the C2 Molecule: A Valence Bond Study." Journal of Chemical Theory and Computation 2011, 7(1): 121-130.
(8) Wu, W., P. Su, S. Shaik and P. C. Hiberty. "Classical Valence Bond Approach by Modern Methods." Chemical Reviews, 2011, 111(11): 7557-7593.
(9) Ying, F. Su, P. Chen, Z. Shaik, S. and W. Wu. "DFVB: A Density-Functional-Based Valence Bond Method." Journal of Chemical Theory and Computation 2012, 8(5): 1608-1615.
(10) Ying, F., Chang, X. Su, P. and W. Wu. "VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method." The Journal of Physical Chemistry A 2012, 116(7): 1846-1853.
(11) Su, P. and W. Wu. "Ab Initio Computational Method for Classical Valence Bond Theory." Progress in Chemistry 2012, 24(06).
(12) Shaik, S., D. Danovich, W. Wu, P. Su, H. S. Rzepa and P. C. Hiberty. "Quadruple bonding in C2 and analogous eight-valence electron species." Nature Chemistry 2012, 4(3): 195-200.
(13) Su, P. and Wu. W. "Ab initio nonorthogonal valence bond methods." Wiley Interdisciplinary Reviews: Computational Molecular Science, 2013, 3(1): 56-68.
(14) Huang, Jing.; Ying, F.; Su, P.,* and Wu W. VBEFP/PCM: a QM/MM/PCM approach for valence-bond method and its application for the vertical excitations of formaldehyde and acetone in aqueous solution, Science China-Chemistry 2014, 57, 1409.
(15) Zhenhua Chen, Fuming Ying, Xun Chen, Jinshuai Song, Peifeng Su, Lingchun Song, Yirong Mo, Qianer Zhang, and Wei Wu*. XMVB 2.0: A New Version of Xiamen Valence Bond Program. International Journal of Quantum Chemistry. 2015, 115, 731–737.
(16) Chang, X. Zhang, Y.; Weng X.; Su, P.∗, Wu W.; Mo, Y. Red-Shifting versus Blue-Shifting Hydrogen Bonds Perspective from Ab Initio Valence Bond Theory The Journal of Physical Chemistry A 2016, 120, 2749–2756.
(17) Chen Zhou, Yang Zhang, Xiping Gong, Fuming Ying, Peifeng Su, Wei Wu, Hamiltonian Matrix Correction Based Density Functional Valence Bond Method, Journal of Chemical Theory and Computation. 2017, 13, 627–634.
Energy decomposition analysis
(18) Su, P. and H. Li. "Energy decomposition analysis of covalent bonds and intermolecular interactions." The Journal of Chemical Physics 2009, 131(1): 014102. (cited more than 300 times)
(19) Su, P., H. Liu and Wu, W. "Free energy decomposition analysis of bonding and nonbonding interactions in solution." The Journal of Chemical Physics 2012, 137(3): 034111.
(20) Su, P., H. Liu, Z. Jiang and Wu, W. "Energy Decomposition Scheme Based on the Generalized Kohn–Sham Scheme" Journal of Physical Chemistry A, 2014, 118, 2531–2542.
(21) Chang, X.; Su, P.∗, Wu, W. Internal rotation barrier of the XH3YH3(X, Y = C or Si) molecules. An energy decomposition analysis study. Chemical Physics Letters 2014, 610, 246.
(22) Chang, X.; Chen, Z,; Su, P.∗, Wu W, The CO rotation in the gaseous glycine. An energy decomposition analysis study, Chemical Physics Letters, 2015, 640, 194.
(23) Su, P.∗; Chen, H.; Wu, W. An energy decomposition analysis study for intramolecular non-covalent interaction, Chemical Physics Letters 2015, 635, 250.
(24) Su, P.∗; Chen, H.; Wu, W. An energy decomposition analysis study for intramolecular non-covalent interaction in solvated environment, Science China-Chemistry 2016, 59, 1025.
(25) Gu, Q.*; Tang, Z.; Su, P.*; Wu, W.; Yang, Z.; Trindle, C.; Knee, J. Physical origins of ionization potential shifts in mixed carboxylic acids and water complexes. The Journal of Chemical Physics 2016, 145, 051101.
(26) Yuan, C.; Wu, H.; Jia, M.; Su, P.∗ Luo, Z * and Yao, J. A Theoretical Study of Weak Interactions in Phenylenediamine Homodimer Clusters. Physical Chemistry Chemical Physics. 2016, 18, 29249.
(27) Yirong Mo*, Huaiyu Zhang, Peifeng Su, Peter D. Jarowskic,* and Wei Wu,* Intramolecular Multi-Bond Strain: The Unrecognized Side of the Dichotomy of Conjugated Systems. Chemical Science, 2016,7, 5872-5878.
Solvation model
(28) Su, P. and H. Li. "Protonation of Type-1 Cu Bound Histidines: A Quantum Chemical Study." Inorganic Chemistry 2009, 49(2): 435-444.
(29) Su, P. and H. Li. "Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas." The Journal of Chemical Physics 2009, 130(7): 074109.
