2011

1.Chen, R.; Zhu, H.; Xie, D., Intermolecular potential energy surface, microwave and infrared spectra of the Kr-CO2 complex from ab initio calculations. Chemical Physics Letters 2011, 511 (4-6), 229-234.

2.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.

3.Han, H.; Suo, B.; Xie, D.; Lei, Y.; Wang, Y.; Wen, Z., Electronic structure calculations of low-lying electronic states of O-3. Physical Chemistry Chemical Physics 2011, 13 (7), 2723-2731.

4.Jiang, B.; Xie, C.; Xie, D., New ab initio coupled potential energy surfaces for the Br(P-2(3/2), P-2(1/2)) + H-2 reaction. Journal of Chemical Physics 2011, 135 (16).

5.Jiang, B.; Xie, C.; Xie, D., New ab initio potential energy surface for BrH2 and rate constants for the H plus HBr -> H-2 + Br abstraction reaction. Journal of Chemical Physics 2011, 134 (11).

6.Jiang, B.; Xie, D.; Guo, H., Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H2O -> OH + H-2. Journal of Chemical Physics 2011, 135 (8).

7.Jiang, B.; Xie, D.; Guo, H., Communication: State-to-state differential cross sections for H2O((B)over-tilde) photodissociation. Journal of Chemical Physics 2011, 134 (23).

8.Ke, Z.; Guo, H.; Xie, D.; Wang, S.; Zhang, Y., Ab Initio QM/MM Free-Energy Studies of Arginine Deiminase Catalysis: The Protonation State of the Cys Nucleophile. Journal of Physical Chemistry B 2011, 115 (13), 3725-3733.

9.Li, A.; Han, H.; Xie, D., Global ab initio potential energy surfaces for both the ground ((X)over-tilde(1) A ') and excited ((A)over-tilde(1) A '') electronic states of HNO and vibrational states of the Renner-Teller (A)over-tilde(1) A ''-(X)over-tilde(1)A ' system. Journal of Chemical Physics 2011, 135 (10).

10.Li, A.; Xie, C.; Xie, D.; Guo, H., A global ab initio potential energy surface for HNO (a(3)A '') and quantum mechanical studies of vibrational states and reaction dynamics. Journal of Chemical Physics 2011, 134 (19).

11.Li, Z.; Xie, C.; Jiang, B.; Xie, D.; Liu, L.; Sun, Z.; Zhang, D. H.; Guo, H., Quantum and quasiclassical state-to-state dynamics of the NH plus H reaction: Competition between abstraction and exchange channels. Journal of Chemical Physics 2011, 134 (13).

12.Lin, S.; Johnson, R. S.; Smith, G. K.; Xie, D.; Guo, H., Pathways for methanol steam reforming involving adsorbed formaldehyde and hydroxyl intermediates on Cu(111): density functional theory studies. Physical Chemistry Chemical Physics 2011, 13 (20), 9622-9631.

13.Lin, S.; Xie, D., New Ab Initio Potential Energy Surfaces for Both the Ground ((X)over-tilde(1) A ') and Excited ((A)over-tilde(1) A '') Electronic States of HSiCl and the Absorption and Emission Spectra of HSiCl/DSiCl. Journal of Computational Chemistry 2011, 32 (8), 1694-1702.

14.Lin, S.; Xie, D.; Guo, H., Pathways of Methanol Steam Reforming on PdZn and Comparison with Cu. Journal of Physical Chemistry C 2011, 115 (42), 20583-20589.

15.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.

16.Ma, J.; Guo, H.; Xie, C.; Li, A.; Xie, D., State-to-state quantum dynamics of the H(S-2) + O-2((a)over-tilde(1)Delta(g)) -> O(P-3) + OH((X)over-tilde(2) Pi) reaction on the first excited state of HO2((A)over-tilde(2)A '). Physical Chemistry Chemical Physics 2011, 13 (18), 8407-8413.

17.Ren, X.; Xie, D.; Zeng, J., Peptide Bond trans-cis Isomerization and Acylimine Formation in Chromophore Maturation of the Red Fluorescent Proteins. Journal of Physical Chemistry A 2011, 115 (36), 10129-10135.

18.Smith, G. K.; Lin, S.; Lai, W.; Datye, A.; Xie, D.; Guo, H., Initial steps in methanol steam reforming on PdZn and ZnO surfaces: Density functional theory studies. Surface Science 2011, 605 (7-8), 750-759.

19.Wang, L.; Xie, D.; Guo, H.; Li, H.; Le Roy, R. J.; Roy, P.-N., Superfluid response of He-4(N)-N2O clusters probed by path integral Monte Carlo simulations. Journal of Molecular Spectroscopy 2011, 267 (1-2), 136-143.

20.Wang, L.-c.; Xie, D.-q., Simulated Annealing Study on Structures and Energetics of CO2 in Argon Clusters. Chinese Journal of Chemical Physics 2011, 24 (5), 620-624.

21.Wang, X.; Wu, S.; Xu, D.; Xie, D.; Guo, H., Inhibitor and Substrate Binding by Angiotensin-Converting Enzyme: Quantum Mechanical/Molecular Mechanical Molecular Dynamics Studies. Journal of Chemical Information and Modeling 2011, 51 (5), 1074-1082.

22.Xie, C.; Jiang, B.; Xie, D., State-to-state quantum dynamics of the H+HBr reaction: Competition between the abstraction and exchange reactions. Journal of Chemical Physics 2011, 134 (18).

23.Xie, C.; Li, A.; Xie, D.; Guo, H., State-to-state quantum dynamics of the N(S-4) plus OH(X-2 Pi) -> H(S-2) plus NO(X-2 Pi) reaction. Journal of Chemical Physics 2011, 135 (16).