Wensheng Bian  Ph.D.,  CAS Distinguished Professor
Physical Chemistry & Chemical Physics


Research Areas

Atmospheric, combustion and laser chemistry
The development of the PBFC method and program codes
The production and mechanism of ultracold molecular systems
Quantum chemistry and molecular reaction dynamics calculations
Noncovalent interactions and the control of catalytic reactions


Ph. D. 1994 Shandong University


Work Experience

  • Assistant Professor 1994 Shandong University
  • Visiting scholar 1995.8-11 University of Copenhagen
  • Humboldt Research Fellow 1996.10-1998.5  University of Stuttgart
  • Professor 1999 Shandong University
  • JSPS fellow,  2000-2002.2 Institute of Molecular Science, Japan; research associate,2002.2-2003.2,TTU, USA
  • Professor 2003.3- Institute of Chemistry, Chinese Academy of Sciences (ICCAS)

Teaching Experience

Physical Chemistry, Chemical Thermodynamics, Group Theory


  • Yanan Wu; Jianwei Cao; Haitao Ma; Chunfang Zhang; Wensheng Bian*; Dianailys Nunez-Reyes; Kevin M. Hickson*, Conical intersection-regulated intermediates in bimolecular reactions: Insights from C(1D)+HD dynamics, Sci. Adv., 2019, 5:eaaw0446.

  •  Zhitao Shen; Haitao Ma; Chunfang Zhang; Mingkai Fu; Yanan Wu; Wensheng Bian*; Jianwei Cao*, Dynamical importance of van der Waals saddle and excited potential surface in C(1D) + D2 complex-forming reaction, Nat. Commun., 2017, 8: 14094.

  • Yinghui Ren; Wensheng Bian*, Mode-specific tunneling splittings for a sequential double-hydrogen transfer case: An accurate quantum mechanical scheme.,  J. Phys. Chem. Lett., 2015, 6(10): 1824~1829.

  • Mingkai Fu; Haitao Ma; Jianwei Cao*; Wensheng Bian*, Laser cooling of CaBr molecules and production of ultracold Br atoms: A theoretical study including spin-orbit coupling,  J. Chem. Phys., 2017, 146(13): 134309.

  • Chunfang Zhang; Yujun Zheng; Jianwei Cao*; Wensheng Bian*, Quasiclassical trajectory study of the C(1D) + HD reaction, RSC Adv., 2017, 7(55): 34348~34355.

  • Mingkai Fu; Haitao Ma; Jianwei Cao; Wensheng Bian*, Extensive theoretical study on electronically excited states of calcium monochloride: Molecular laser cooling and production of ultracold chlorine atoms, J. Chem. Phys., 2016, 144(18): 184302.

  • Feng Wu; Yinghui Ren; Wensheng Bian*, The hydrogen tunneling splitting in malonaldehyde: A full-dimensional time-independent quantum mechanical method, J. Chem. Phys., 2016, 145(7): 074309.

  • Mingkai Fu; Jianwei Cao; Haitao Ma; Wensheng Bian*, Laser cooling of copper monofluoride: a theoretical study including spin-orbit coupling, RSC Adv., 2016, 6(102): 100568~100576.

  • Zhitao Shen; Jianwei Cao; Wensheng Bian*, Quantum mechanical differential and integral cross sections for the C(1D) + H2 (v=0, j=0) → CH(v', j') + H reaction., J. Chem. Phys., 2015, 142(16): 164309.

  • Chunfang Zhang; Mingkai Fu; Zhitao Shen; Haitao Ma*; Wensheng Bian*, Global analytical ab initio ground-state potential energy surface for the C(1D)+H2 reactive system. J. Chem. Phys., 2014, 140 (23): 234301.

  • Yin Wu; Chunfang Zhang; Jianwei Cao*; Wensheng Bian*, Quasiclassical trajectory study of the C(1D)+H2→CH+H reaction on a new global ab initio potential energy surface. J. Phys. Chem. A, 2014, 118 (24): 4235.

  • Zhaopeng Sun; Chunfang Zhang; Shiying Lin; Yujun Zheng*; Qingtian Meng; Wensheng Bian*, Quantum reaction dynamics of the C(1D) + H2(D2) →CH(D) + H(D) on a new potential energy surface. J. Chem. Phys., 2013,139: 014306.

  • Lu Pan; Wensheng Bian*; Jiaxu Zhang, The Effect of explicit solvent on photodegradation of decabromodiphenyl ether in toluene: Insights from theoretical study. J. Phys. Chem. A, 2013, 117: 5291.

  • Lu Pan; Wensheng Bian*, Theoretical study on the photodegradation mechanism of nona-BDEs in methanol. ChemPhysChem, 2013, 14: 1264.

  • Le. Yu; Wensheng Bian*, Electronically excited-state properties and predissociation mechanisms of phosphorus monofluoride: A theoretical study including spin–orbit coupling. J. Chem. Phys., 2012,137: 014313.

  • Zhijun Zhang; Haitao Ma; Wensheng Bian*, Accurate quantum mechanical study of the Renner-Teller effect in the singlet CH2J. Chem. Phys., 2011, 135: 154303.

  • Bin Li; Yinghui Ren; Wensheng Bian*, Accurate quantum dynamics study on the resonance decay of vinylidene. ChemPhysChem, 2011, 12: 2419 (Communication).

  • Yinghui Ren; Bin Li; Wensheng Bian*, Full-dimensional quantum dynamics study of vinylidene-acetylene isomerization: A scheme using normal mode Hamiltonian. Phys. Chem. Chem. Phys., 2011, 13: 2052.

  • Jianwei Cao; Zhijun Zhang; Chunfang Zhang; Wensheng Bian*, Yin Guo*, Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface. J. Chem. Phys., 2011, 134: 024315.

  • Le Yu; Wensheng Bian*, Extensive theoretical study on electronically excited states and predissociation mechanisms of sulfur monoxide including spin-orbit coupling. J. Comput. Chem., 2011, 32: 1577.

  • Jianwei Cao; Zhijun Zhang; Chunfang Zhang; Kun Liu; Manhui Wang; Wensheng Bian*, Quasiclassical trajectory study of H+SiH4 reactions in full-dimensionality reveals atomic-level mechanisms. Proc. Natl. Acad. Sci. U. S. A.2009, 106: 13180~13185.



Invited Talks:

(1) Jianwei Cao,Haitao Ma,Wensheng Bian(*),The excited-state potential

energy surface and dynamics: The C(1D)+H2 reactive system,Theoretical

Challenges in Small Molecule Dynamics: A Satellite Meeting of the 15th

International Congress of Quantum Chemistry,2015.6.2-2015.6.6。

(2) Wensheng Bian(*),Yinghui Ren,Feng Wu,Hydrogen Migration:Insights

from Accurate Quantum Dynamics Study,The 6th Worldwide Chinese Theoretical 

and Computational Chemistry Conference),2013.6.24-2013.6.28。

(3) Wensheng Bian(*),High-dimensional/Coupled Potential Energy Surfaces

and Reaction Dynamics,International Conference on Theoretical and High

Performance Computational Chemistry 2011,Xian,2011.8。

(4) Wensheng Bian(*),Proton Transfer: Insights from Accurate Quantum

Dynamics Study,International Symposium on Computational Sciences: Quantum

Simulations for Material and Biological Systems,Shanghai,2011.4。

(5) Wensheng Bian(*),Quantum Dynamics Study on Intramolecular Proton

Transfer in 1,2,4-Triazole,BIT Life Sciences' 3 rd Annual W orld Congress of


(6) Wensheng Bian(*),Molecular Dynamics Simulations of Chemical

Reactions: Abstraction, Insertion, and H-migration,International Symposium on

Theoretical and Computational Chemistry - 2010: High Performances


(7) Wensheng Bian(*),Mechanism and Dynamics of Chemical Reactions:

Abstraction, Insertion, and H-migration,The 2010 Workshop on Frontiers of

Theoretical and Computational Physics and Chemistry,Xiamen,2010.12。

(8) Wensheng Bian(*),Multi-scale Simulation of Hydrogen-oriented Chemical

Reactions,International Workshop of GPU Solutions to Multiscale Problems in

Science and Engineering,Harbin,2010.7。

(9) Wensheng Bian(*),Molecular Dynamics of Hydrogen-oriented Chemical

Reactions,2010 Annual Meeting of Asian CORE Program,2010.3.1-2010.3.2。

(10) Wensheng Bian(*),Dynamics and Atomic-level Mechanisms of

Hydrogen-oriented Chemical Reactions,The 5th Worldwide Chinese Theoretical and

Computational Chemistry Conference (WCTCC),xiamen,2009.12.14-2009.12.17。

(11) Wensheng Bian(*),Dynamical Studies on Hydrogen-oriented Chemical

Reactions,2009 International Workshop on Frontiers of Theoretical and

Computational Physics and Chemistry,suzhou,2009.10.30-2009.11.2。

(12) Wensheng Bian(*),Conical intersections and new atomic-level reaction

mechanisms,The International Conference on Computational and Systems Biology


(13) Yinhui Ren,Bin Li,Wensheng Bian(*),Full-dimensional Quantum

Dynamics Study of Resonance States of Vinylidene Using Normal Mode

Hamiltonian,the 7th International Conference of Computational Methods in

Sciences and Engineering 2009: Computational aspects of the modelling of

vibrational properties of gases, liquids and solids,2009.9.29-2009.10.4。

(14) Wensheng Bian(*),A scheme with combination of methods: Efficient

quantum calculations of acetylene-vinylidene isomerization in

full-dimensionality,International conference on the Theory and Applications of

Computational Chemistry (TACC),Shanghai,2008.9.23-2008.9.27。NSFC 201



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