prof. Daiqian Xie's group>>home

    Professor Xie received a doctorate degree in physics chemistry from the Institute of Theoretical Chemistry, Jilin University in 1988. In 2008, he got the Outstanding Young Chemist Award of Chinese Chemical Society.In 2002,he was awarded the 3rd Ministry of Education Young Teachers Award. In 2007,he was honored with the National Science Fund for Distinguished Young Scholars. He has made important achievements in the construction of high precise molecular potential energy surface and state-to-state reaction dynamics,which revealled a number of important microscopic mechanisms.He has published more than 300 papers, including three on Science (collaborated with experimentalists),two on PNAS, three on JACS and one on Chem. Sci., Inter. Rev. Phys.


NSFC:“State-to-state quantum dynamics study for complex polyatomic system ”,2018.1-2022.12

NSFC:“Study on energy transfer dynamics in high-energy chemical lasers”,2016.1-2020.12

NSFC:“Quantum dynamics studies for the reactions of O(3P) with HO2 and C2H2 in combustion of the hydrocarbon fuel”,2017.1-2019.12

NSFC:“Surface scattering dynamics study of vibrational-excited molecules”,2015.1-2017.12

973 Program:“Study on chemical reaction dynamics of polyatomic system”,2013.1-2017.12

NSFC: “Theoretical and experimental research on the state-to-state dynamics of molecular photodissociation process”,2012.1-2016.12

NSFC: “Quantum dynamics study on the reaction of nitrogen - containing atoms with free radicals at low temperature”,2013.1-2016.12

NSFC: “Dynamics study of vibrational excited state molecules”,2013.1-2015.12

Representative papers

  Han, S.; Zheng, X.; Ndengue, S.; Song, Y.; Dawes, R.; Xie, D.; Zhang, J.; Guo, H., Dynamical interference in the vibronic bond breaking reaction of HCO. Science advances 2019, 5 (1), eaau0582-eaau0582.

  Hu, X.; Zhou, L.; Xie, D., State-to-state photodissociation dynamics of the water molecule. Wiley Interdisciplinary Reviews-Computational Molecular Science 2018, 8 (2), 6940-6947.

  Xie, C.; Malbon, C. L.; Yarkony, D. R.; Xie, D.; Guo, H., Signatures of a Conical Intersection in Adiabatic Dissociation on the Ground Electronic State. Journal of the American Chemical Society 2018, 140 (6), 1986-1989.

  Zuo, J.; Xie, C.; Guo, H.; Xie, D., Accurate Determination of Tunneling-Affected Rate Coefficients: Theory Assessing Experiment. Journal of Physical Chemistry Letters 2017, 8 (14), 3392-3397.

  Jiang, B.; Yang, M.; Xie, D.; Guo, H., Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity. Chemical Society Reviews 2016, 45 (13), 3621-3640.

  Xie, C.; Ma, J.; Zhu, X.; Yarkony, D. R.; Xie, D.; Guo, H., Nonadiabatic Tunneling in Photodissociation of Phenol. Journal of the American Chemical Society 2016, 138 (25), 7828-7831.

  Zhou, Y.; Xie, D.; Zhang, Y., Amide Rotation Hindrance Predicts Proteolytic Resistance of Cystine-Knot Peptides. Journal of Physical Chemistry Letters 2016, 7 (7), 1138-1142.

  Lei, J.; Zhou, Y.; Xie, D.; Zhang, Y., Mechanistic Insights into a Classic Wonder Drug-Aspirin. Journal of the American Chemical Society 2015, 137 (1), 70-73.

  Xie, C.; Ma, J.; Zhu, X.; Zhang, D. H.; Yarkony, D. R.; Xie, D.; Guo, H., Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A-Band. Journal of Physical Chemistry Letters 2014, 5 (7), 1055-1060.

  Li, J.; Carter, S.; Bowman, J. M.; Dawes, R.; Xie, D.; Guo, H., High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO). Journal of Physical Chemistry Letters 2014, 5 (13), 2364-2369.

  Whitehill, A. R.; Xie, C.; Hu, X.; Xie, D.; Guo, H.; Ono, S., Vibronic origin of sulfur mass-independent isotope effect in photoexcitation of SO2 and the implications to the early earth's atmosphere. Proceedings of the National Academy of Sciences of the United States of America 2013, 110 (44), 17697-17702.

  Jiang, B.; Liu, R.; Li, J.; Xie, D.; Yang, M.; Guo, H., Mode selectivity in methane dissociative chemisorption on Ni(111). Chemical Science 2013, 4 (8), 3249-3254.

  Jiang, B.; Xie, D.; Guo, H., Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111). Chemical Science 2013, 4 (1), 503-508.

  Jiang, B.; Ren, X.; Xie, D.; Guo, H., Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation. Proceedings of the National Academy of Sciences of the United States of America 2012, 109 (26), 10224-10227.

  Daranlot, J.; Jorfi, M.; Xie, C.; Bergeat, A.; Costes, M.; Caubet, P.; Xie, D.; Guo, H.; Honvault, P.; Hickson, K. M., Revealing Atom-Radical Reactivity at Low Temperature Through the N plus OH Reaction. Science 2011, 334 (6062), 1538-1541.

  Lin, S.; Xie, D.; Guo, H., Methyl Formate Pathway in Methanol Steam Reforming on Copper: Density Functional Calculations. Acs Catalysis 2011, 1 (10), 1263-1271.

  Sun, Z.; Zhang, D. H.; Xu, C.; Zhou, S.; Xie, D.; Lendvay, G.; Lee, S.-Y.; Lin, Y.; Guo, H., State-to-State Dynamics of H + O-2 Reaction, Evidence for Nonstatistical Behavior. Journal of the American Chemical Society 2008, 130 (45), 14962-14963.

  Wang, X.; Dong, W.; Xiao, C.; Che, L.; Ren, Z.; Dai, D.; Wang, X.; Casavecchia, P.; Yang, X.; Jiang, B.; Xie, D.; Sun, Z.; Lee, S.-Y.; Zhang, D. H.; Werner, H.-J.; Alexander, M. H., The extent of non-Born-Oppenheimer coupling in the reaction of Cl(P-2) with para-H-2. Science 2008, 322 (5901), 573-576.

  Qiu, M. H.; Ren, Z. F.; Che, L.; Dai, D. X.; Harich, S. A.; Wang, X. Y.; Yang, X. M.; Xu, C. X.; Xie, D. Q.; Gustafsson, M.; Skodje, R. T.; Sun, Z. G.; Zhang, D. H., Observation of Feshbach resonances in the F+H-2 -> HF+H reaction. Science 2006, 311 (5766), 1440-1443.