International  Center  for  Isotope  Effects  Research

Nanjing University

Prof. Shanyu Han 

B-213, Modern Engineering Plaza


Research interests

Isotope effects in non-adiabatic gas-phase reactions; Non-mass-dependent fractionation; Photochemistry; Quantum chemistry and quantum dynamics approaches.

I have been carrying out research in theorical studies of electronically nonadiabatic chemical reactions in the gas phase, including photo-induced dissociation and collisional non-reactive quenching scattering. Now I’m using the same first-principles approaches to investigate the isotope effect in photolysis, ionization, low-temperature collision and those elementary reactions that cannot be treated by conventional Bigeleisen-Mayer  equation or Urey model, in order to shed light on the origin of non-mass-dependent fractionation. Long-term plan is to establish a theory beyond Bigeleisen-Mayer equation or Urey model which can explain and predict both mass-dependent and non-mass-dependent fractionations.



2023/02-present:            Assistant Professor, Nanjing University

2019/09-2022/09:           Postdoctoral Fellow (With Professor Hua Guo), Department of Chemistry and Chemical Biology, University of New Mexico 



2014/09-2019/06:   Ph.D. in Theoretical Chemistry (with Professor Daiqian Xie), School of Chemistry and Chemical Engineering, Nanjing University    

2010/09-2014/07:   B.Sc. in School of Chemistry, Sichuan University

2017/01-2017/06:   Visiting Student (With Professor Hua Guo), Department of Chemistry and Chemical Biology, University of New Mexico   



  1. Shanyu Han; Carolyn E. Gunthardt; Richard Dawes; Daiqian Xie; Simon W. North; Hua Guo ; Origin of the “odd” behavior in the ultraviolet photochemistry of ozone, Proceedings of the National Academy of Sciences, 2020, 117(35): 21065-21069

  2. Shanyu Han; Xianfeng Zheng; Steve Ndengué; Yu Song; Richard Dawes; Daiqian Xie; Jingsong Zhang; Hua Guo ; Dynamical interference in the vibronic bond breaking reaction of HCO, Science Advances, 2019, 5(1): eaau0582

  3. Shanyu Han; Markus Schröder; Fabien Gatti; Hans-Dieter Meyer; David Lauvergnat; David R. Yarkony; Hua Guo ; Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics, Journal of Chemical Theory and Computation, 2022, 18(8): 4627-4638

  4. Shanyu Han; Ge Sun; Xianfeng Zheng; Yu Song; Richard Dawes; Daiqian Xie; Jingsong Zhang; Hua Guo ; Rotational Modulation of Ã2A″-State Photodissociation of HCO via Renner–Teller Nonadiabatic Transitions, Journal of Physical Chemistry Letters, 2021, 12(28): 6582-6588

  5. Shanyu Han; Yucheng Wang; Yafu Guan; David R. Yarkony; Hua Guo; Impact of Diabolical Singular Points on Nonadiabatic Dynamics and a Remedy: Photodissociation of Ammonia in the First Band, Journal of Chemical Theory and Computation, 2020, 16(11): 6776-6784

  6. Shanyu Han; Daiqian Xie; Hua Guo ; A modified Gaussian Wave Packet Method for Calculating Initial State Wavefunctions in Photodissociation, Journal of Chemical Theory and Computation, 2018, 14(11): 5527-5534

  7. Shanyu Han; Antonio G S de Oliveira-Filho; Yinan Shu; Donald G Truhlar; Hua Guo ; Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH( A 2 Σ + ) by H 2 Based on an Improved Full‐Dimensional Ab Initio Diabatic Potential Energy Matrix, ChemPhysChem, 2022, 23(8): e202200039

  8. Shanyu Han; Bin Zhao; Riccardo Conte; Christopher L. Malbon; Joel M. Bowman; David R. Yarkony; Hua Guo ; Nonadiabatic Reactive Quenching of OH(A2Σ+) by H2: Origin of High Vibrational Excitation in the H2O Product, The Journal of Physical Chemistry A, 2022, 126(39): 6944-6952

  9. Shanyu Han; Linsen Zhou; Daiqian Xie ; State to State Photodissociation Dynamics of Vibrationally Excited D2O in B Band, Chinese Journal of Chemical Physics, 2015, 28(4): 396-402

  10. Feng An; Shanyu Han; Xixi Hu; Daiqian Xie; Hua Guo ; First-principles Dynamics of Collisional Intersystem Crossing: Resonance Enhanced Quenching of C(1D) by N2, Physical Chemistry Chemical Physics, 2019, 21(17): 8645-8653 (Featured as back cover)

  11. Ge Sun; Shanyu Han; Xianfeng Zheng; Yu Song; Yuan Qin; Richard Dawes; Daiqian Xie; Jingsong Zhang; Hua Guo ; Unimolecular Dissociation Dynamics of Electronically Excited HCO(A): Rotational Control of Nonadiabatic Decay, Faraday Discussions, 2022, 238: 236-248

  12. Bin Zhao; Shanyu Han; Christopher L. Malbon; Uwe Manthe; David R. Yarkony; Hua Guo ; Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(A(2)sigma(+)) by H2, Nature Chemistry, 2021, 13(9): 909-915

  13. Feng An; Shanyu Han; Xixi Hu; Kaijun Yuan; Daiqian Xie ; Adiabatic Potential Energy Surfaces and Photodissociation Mechanisms for Highly Excited States of H2O, Chinese Journal of Chemical Physics, 2022, 35(1): 104-116

  14. Qixin Chen; Shanyu Han; Xixi Hu; Daiqian Xie ; Full-Dimensional Potential Energy Surfaces of Ground (X2A') and Excited(A2A'') Electronic States of HCO and Absorption Spectrum, Chinese Journal of Chemical Physics, 2022, 35(2): 303-310

  15. Jean-Christophe Loison; Xixi Hu; Shanyu Han; Kevin M.Hickson; Hua Guo; Daiqian Xie ; An experimental and theoretical investigation of the N(4S) + C2(1Σg+) reaction at low temperature, Physical Chemistry Chemical Physics, 2014, 16(27): 14212