厦门大学化学化工学院结构化学研究所苏培峰

sujue

苏培峰

厦门大学卢嘉锡楼228室

电话: 0592-2180413

email: supi@xmu.edu.cn

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个人简历：
厦门大学理学学士（2001年6月）；
厦门大学理学博士（2007年12月）；
美国明尼苏达大学化学系访问学者（2006年11月-2007年1月）
美国内布拉斯加大学化学系博士后（2008年2月-2009年10月）
厦门大学副教授 （2009年11月至今）
博士生导师（2016）
2015年度福建省自然科学奖一等奖，化学键本质中的理论方法与应用，第三完成人.
福建省2017年度新世纪优秀人才支持计划

研究兴趣：
1. 从头算价键方法发展与应用 2. 分子间相互作用方法发展与应用

近期主要代表论著：

Valence bond theory:

(1)  Su, P., L. Song, W.Wu, P. C. Hiberty and S. Shaik. "Valence Bond Calculations of HydrogenTransfer Reactions:  A General Predictive Pattern Derived fromTheory." Journal of the American Chemical Society2004, 126(41):13539-13549.

(2)  Su, P., F. Ying, W.Wu, P. C. Hiberty and S. Shaik. "The Menshutkin Reaction in the Gas Phaseand 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 dioxygenmolecule." 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 ofthe 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 ofPhysical 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 onValence 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 ModernMethods." 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 BondMethod." 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 IncorporatesEffective Fragment Potential Method." The Journal of PhysicalChemistry A 2012, 116(7): 1846-1853.

(11) Su, P. and W. Wu. "AbInitio Computational Method for Classical Valence Bond Theory." Progressin Chemistry 2012, 24(06).

(12) Shaik, S., D. Danovich, W. Wu, P.Su, H. S. Rzepa and P. C. Hiberty. "Quadruple bonding in C2 andanalogous eight-valence electron species." Nature Chemistry 2012, 4(3):195-200.

(13) Su, P. and Wu. W. "Abinitio nonorthogonal valence bond methods." WileyInterdisciplinary 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 itsapplication for the vertical excitations of formaldehyde and acetone in aqueoussolution, 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. InternationalJournal 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 AbInitio Valence Bond Theory The Journal of Physical Chemistry A2016,120, 2749–2756.

(17) Chen Zhou, Yang Zhang, Xiping Gong,Fuming Ying, Peifeng Su, Wei Wu, Hamiltonian Matrix Correction Based DensityFunctional Valence Bond Method, J. Chem. Theory Comput. 2017, 13, 627–634.

Energy decomposition analysis

(18) Su, P. and H. Li."Energy decomposition analysis of covalent bonds and intermolecularinteractions." 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 interactionsin solution." The Journal of Chemical Physics 2012, 137(3):034111.

(20) Su, P., H. Liu, Z. Jiangand Wu, W. "Energy Decomposition Scheme Based on the Generalized Kohn–ShamScheme" 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. ChemicalPhysics Letters 2014, 610, 246.

(22) Chang, X.; Chen, Z,; Su, P.∗, Wu W, The CO rotation in the gaseous glycine. An energydecomposition analysis study, Chemical Physics Letters, 2015,640, 194.

(23)  Su, P.∗; Chen, H.; Wu, W. An energydecomposition analysis study for intramolecular non-covalent interaction, ChemicalPhysics Letters 2015, 635, 250.

(24)  Su, P.∗; Chen, H.; Wu, W. An energy decomposition analysis study forintramolecular non-covalent interaction in solvated environment, ScienceChina-Chemistry 2016, 59, 1025.

(25)  Gu, Q.*; Tang, Z.; Su,P.*; Wu, W.; Yang, Z.; Trindle, C.; Knee, J. Physical origins of ionizationpotential shifts in mixed carboxylic acids and water complexes. TheJournal 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 PhenylenediamineHomodimer 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.

(28) Gu Q, Shen D, Tang Z, Wu W, Su P, XiaY, Yang Z, Trindle CO. Dissection of H-bonding interactions in glycolicacid-water dimer, Physical Chemistry Chemical Physics. 2017, 19,14238-14247.

(29)  Gu Q, Su P, Xia Y, Yang Z,Trindle C, Knee C. Quantitative probing of subtle interactions among H-bonds inalpha hydroxy carboxylic acid complexes. Physical Chemistry ChemicalPhysics. 2017, ASAP

Solvation model

(30) Su, P. and H. Li."Protonation of Type-1 Cu Bound Histidines: A Quantum ChemicalStudy." Inorganic Chemistry 2009, 49(2):435-444.

(31) Su, P. and H. Li."Continuous and smooth potential energy surface for conductorlikescreening solvation model using fixed points with variable areas." TheJournal of Chemical Physics 2009, 130(7): 074109.