Publication List of H. Guo

             


 

1.                  A. W. Ray, J. Ma, R. Otto, J. Li, H. Guo, and R. E. Continetti, Chem. Sci., 8, 7821 (2017), Effects of vibrational excitation on the F + H2O → HF + OH reaction: Dissociative photodetachment of overtone-excited [F–H–OH]Ż.

 

2.                  J. A. DeVine, M. L. Weichman, B. Laws, J. Chang, M. C. Babin, G. Balerdi, C. Xie, C. L. Malbon, W. C. Lineberger, D. R. Yarkony, R. W. Field, S. T. Gibson, J. Ma, H. Guo, and D. M. Neumark, Science, 358, 336 (2017), Encoding of vinylidene isomerization in its anion photoelectron spectrum.

 

3.                  K. M. Thompson, Y. Gao, P. Marshall, H. Wang, L. Zhou, Y. Li, and H. Guo, J. Chem. Phys., 147, 134302 (2017), Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium.

 

4.                  M. L. Weichman, J. A. DeVine, M. C. Babin, J. Li, L. Guo, J. Ma, H. Guo, and D. M. Neumark, Nat. Chem., 9, 950 (2017), Feshbach resonances in the exit channel of the F+CH3OH→HF+CH3O reaction via transition state spectroscopy.

 

5.                  J. Li, C. Xie, and H. Guo, Phys. Chem. Chem. Phys., 19, 23280 (2017), Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface.

 

6.                  Y.-T. Ma, X. Ma, A. Li, H. Guo, L. Yang, J. Zhang, and W. L. Hase, Phys. Chem. Chem. Phys., 19, 20127 (2017), Potential energy surface stationary points and dynamics of the F- + CH3I double inversion mechanism.

 

7.                  C. Xie, C. Malbon, D. R. Yarkony and H. Guo, J. Chem. Phys., 147, 044109 (2017), Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics near a conical intersection in polyatomic systems.

 

8.                  H. Xiong, S. Lin, J. Goetze, H. Guo, L. Kovarik, K. Atryshkova, B. M. Weckhuysen, and A. K. Datye, Angew. Chem. 56, 8986 (2017), Thermally-stable and regenerable subnanometer Pt-Sn/CeO2 catalyst for selective propane dehydrogenation.

 

9.                  J. Zuo, C. Xie, H. Guo and D. Xie, J. Phys. Chem. Lett., 8, 3392 (2017), Accurate determination of tunneling affected rate coefficients: Theory assessing experiment.

 

10.              C. Xie and H. Guo, Chem. Phys. Lett. (Zewail memorial issue), 683, 222 (2017), Photodissociation of phenol via non-adiabatic tunneling: Comparison of two ab initio based potential energy surface.

 

11.              C. Xie, B. Jiang, J. Kłos, P. Kumar, M. H. Alexander, B. Poirier, and H. Guo, J. Phys. Chem. A, 121, 4930 (2017), Final state resolved quantum predissociation dynamics of SO2() isotopologues via a crossing with a singlet repulsive state.

 

12.              H. Song, A. Li, M. Yang and H. Guo, Phys. Chem. Chem. Phys., 19, 17396 (2017), Competition between the H- and D-atom transfer channels in the H2O+ + HD reaction: reduced-dimensional quantum and quasi-classical studies.

 

13.              R. J. Maurer, B. Jiang, H. Guo, and J. C. Tully, Phys. Rev. Lett., 118, 256001 (2017), Mode specific electronic friction in dissociative chemisorption on metal surfaces: H2 on Ag(111).

 

14.              C. Xie, C. Malbon, D. Yarkony, and H. Guo, J. Phys. Chem. A, 146, 224306 (2017), Non-adiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state: A four-dimensional quantum study.

 

15.              N. S. Shuman, O. Martinez Jr., S. G. Ard, J. P. Wiens, N. Keyes, H. Guo, and A. A. Viggiano, J. Chem. Phys., 146, 214307 (2017), Surprising behaviors in the temperature dependent kinetics of diatomic interhalogens with anions and cations.

 

16.              S. G. Ard, N. S. Shuman, O. Martinez Jr., N. R. Keyes, A. A. Viggiano, H. Guo, and J. Troe, J. Phys. Chem., A, 121, 4058 (2017), Temperature and pressure dependences of the reactions of Fe+ with methyl halides CH3X (X = Cl, Br, I): Experiments and kinetic modeling results.

 

17.              X. Hu, B. Jiang, H. Guo, and D. Xie, Phys. Chem. Chem. Phys., 19, 12826 (2017). Dynamics of carbon monoxide dissociation on Co(11-20).

 

18.              S. Wang, Y. Feng, S. Lin, and H. Guo, RSC Adv. 7, 24925 (2017), Phosphomolybdic acid supported atomically dispersed transition metal atoms (M = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au): Stable single atom catalysts studied by density functional theory.

 

19.              C. Xie, B. K. Kendrick, D. R. Yarkony, and H. Guo, J. Chem. Theo. Comput., 13, 1902 (2017), Constructive and destructive interference in nonadiabatic tunneling via conical intersections.

 

20.              B. Zhao and H. Guo, WIREs Comput. Mol. Sci., 7, e1301 (2017), State-to-state quantum reactive scattering in four-atom systems.

 

21.              L. Zhou, R. Johnson, T. Habteyes, and H. Guo, J. Chem. Phys., 146, 164701 (2017), Adsorption of methylene blue and its N-demethylated derivatives on the (111) face of coinage metals: The importance of dispersion interactions.

 

22.              B. Jiang, H. Guo, P. Kumar, B. Poirier, J. Kɬos, and M. Alexander, J. Chem. Phys., 146, 154305 (2017), First principles C band absorption spectra of SO2 and its isotopologues.

 

23.              J. Zuo, B. Zhao, H. Guo and D. Xie, Phys. Chem. Chem. Phys., 19, 9770 (2017), A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H2O.

 

24.              B. Kolb, P. Marshall, B. Zhao, B. Jiang, and H. Guo, J. Phys. Chem. A, 121, 2552 (2017), Representing global reactive potential energy surfaces using Gaussian processes.

 

25.              X. Zhou, B. Kolb, X. Luo, B. Jiang, and H. Guo, J. Phys. Chem. C., 121, 5594 (2017), Ab-initio molecular dynamics study of dissociative chemisorption and scattering of CO2 on Ni(100): reactivity, energy transfer, steering dynamics and lattice effects.

 

26.              N. Bouhafs, F. Lique, A. Faure, A. Bacmann, J. Li, and H. Guo, J. Chem. Phys., 146, 064309 (2017), Rotational excitation of the interstellar NH2 radical by H2.

 

27.              P. Kumar, B. Jiang, H. Guo, J. Kɬos, M. H. Alexander, B. Poirier, J. Phys. Chem. A, 121, 1021 (2017), Photoabsorption assignments for the C1B2 ← X1A1 vibronic transitions of SO2, using new ab initio potential energy and transition dipole surfaces.

 

28.              C. Xie, D. R. Yarkony, and H. Guo, Phys. Rev. A, 95, 022104 (2017), Nonadiabatic tunneling via conical intersections and the role of the geometric phase.

 

29.              B. Kolb, X. Luo, X. Zhou, B. Jiang, and H. Guo, J. Phys. Chem. Lett., 8, 666 (2017), High-dimensional atomistic neural network potentials for molecule-surface interactions: HCl scattering from Au(111).

 

30.              J. A. DeVine, M. L. Weichman, X. Zhou, J. Ma, B. Jiang, H. Guo, and D. M. Neumark, J. Am. Chem. Soc., 138, 16417 (2016), Non-adiabatic effects on excited states of vinylidene observed with slow photoelectron velocity-map imaging.

 

31.              C. L. Malbon, X. Zhu, H. Guo, and D. R. Yarkony, J. Chem. Phys., 145, 234111 (2016), On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.

 

32.              R. Le Gal, E. Herbst, Changjian Xie, Anyang Li, H. Guo, Astron. Astrophys., 596, A35 (2016), The ortho-to-para ratio of interstellar NH2: Quasi-classical trajectory calculations and new simulations.

 

33.              H. Han, B. Alday, N. S. Shuman, J. P. Wiens, J. Troe, A. A. Viggiano and H. Guo, Phys. Chem. Chem. Phys., 18, 31064 (2016), Calculations of the active mode and energetic barrier to electron attachment to CF3 and comparison to kinetic modeling of experimental results.

 

34.              B. Zhao, Z. Sun, H. Guo, J. Chem. Phys., 145, 184106 (2016), A reactant-coordinate-based approach to state-to-state differential cross sections for tetratomic reactions.

 

35.              J. Li, R. Dawes, and H. Guo, Phys. Chem. Chem. Phys., 18, 29825 (2016), An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2.

 

36.              Yu. V. Suleimanov, F. J. Aoiz, and H. Guo, J. Phys. Chem. A (Feature article), 120, 8488 (2016), Chemical reaction rates from ring polymer molecular dynamics: Theory and practical applications.

 

37.              B. Zhao, Z. Sun, H. Guo, J. Chem. Phys., J. Chem. Phys., 145, 134308 (2016) State-to-state differential cross sections for D2 + OH → D + DOH reaction: Influence of vibrational excitation of OH reactant.

 

38.              H. Song, M. Yang, and H. Guo, J. Chem. Phys., 145, 131101 (2016), Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 → H2 + NH2 reaction.

 

39.              H. Guo and D. R. Yarkony, Phys. Chem. Chem. Phys. (Perspective), 18, 26335 (2016), Accurate nonadiabatic dynamics.

 

40.              Y. Wang, H. Song, I. Szabó, G. Czakó, H. Guo and M. Yang, J. Phys. Chem. Lett., 7, 3322 (2016), Mode specific SN2 reaction dynamics.

 

41.              C. Xie, B. Jiang, M. Yang, and H. Guo, J. Phys. Chem. A, 120, 6521 (2016), State-to-state mode specificity in F + CHD3 → HF/DF + CD3/CHD2 reaction.

 

42.              H. Song, A. Li, H. Guo, Y. Yu, B. Xiong, Y.-C. Chang, and C. Y. Ng, Phys. Chem. Chem. Phys., 18, 22509 (2016). Comparison of experimental and theoretical quantum-state-selected integral cross sections for the H2O+ + H2 (D2) reactions in the collision energy range of 0.04-10.00 eV.

 

43.              B. Jiang and H. Guo, Phys. Chem. Chem. Phys., 18, 21817 (2016), Towards an accurate specific reaction parameter density functional for water dissociation on Ni(111): RPBE versus PW91.

 

44.              B. Jiang, J. Li, and H. Guo, Int. Rev. Phys. Chem., 35, 479 (2016), Potential energy surfaces from high fidelity fitting of ab initio points: The permutation invariant polynomial-neural network approach.

 

45.              X. Luo, B. Jiang, M. Alducin, and H. Guo, J. Chem. Phys., 145, 044704 (2016), Electron-hole pair effects in methane dissociative chemisorption on Ni(111).

 

46.              S. A. Lahankar, J. Zhang, T. K. Minton, H. Guo, G. Lendvay, J. Phys. Chem. A (Casavecchia and Lagana Festschrift), 120, 5348 (2016), Dynamics of the O-atom exchange reaction 16O(3P) + 18O18O(3S-g) → 16O18O(3S-g) + 18O(3P) at hyperthermal energies.

 

47.              S. G. Ard, R. S. Johnson, O. Martinez Jr., N. S. Shuman, H. Guo, J. Troe, and A. Viggiano, J. Phys. Chem. A (Casavecchia and Lagana Festschrift), 120, 5264 (2016). Analysis of the pressure and temperature dependence of the complex-forming bimolecular reaction CH3OCH3 + Fe+.

 

48.              F. A. L. Mauguiere, A. Li, P. Collins, S. Stamatiadis, G. S. Ezra, S. C. Farantos, Z. C. Kramer, B. K. Carpenter, S. Wiggins, H. Guo, J. Phys. Chem. A (Casavecchia and Lagana Festschrift), 120, 5145 (2016), Towards understanding the roaming mechanism in H’ + MgH → Mg + HH’ reaction.

 

49.              H. Song, A. Li, and H. Guo, J. Phys. Chem. A, (Casavecchia and Lagana Festschrift) 120, 4742 (2016), Rotational and isotopic effects in the H2 + OH+ → H + H2O+ reaction.

 

50.              B. Kolb and H. Guo, J. Chem. Phys., 145, 011102 (2016), Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study.

 

51.              C. Xie, J. Ma, X. Zhu, D. R. Yarkony, D. Xie, H. Guo, J. Am. Chem. Soc., 138, 7828 (2016), Nonadiabatic tunneling in photodissociation of phenol.

 

52.              Q. Hu, H. Song, C. J. Johnson, J. Li, H. Guo and R. E. Continetti, J. Chem. Phys., 144, 244311 (2016), Imaging a multidimensional and multichannel potential energy surface: Photodetachment of HŻ (NH3) and NH4Ż.

 

53.              J. Zuo, Y. Li, H. Guo and D. Xie, J. Phys. Chem. A, 120, 3433 (2016), Rate coefficients of the HCl + OH → Cl + H2O reaction from ring polymer molecular dynamics.

 

54.              B. Jiang, M. Yang, D. Xie and H. Guo, Chem. Soc. Rev., (invited), 45, 3621 (2016), Quantum dynamics of polyatomic dissociative chemisorption on transition metal surface: mode specificity and bond selectivity.

 

55.              S. A. Ndengué, R. Dawes, and H. Guo, J. Chem. Phys., 144, 244301 (2016), A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states.

 

56.              H. Guo and K. Liu, Chem. Sci. (Perspective), 7, 3992 (2016), Transition-state control of chemical reactivity and beyond.

 

57.              B. Kolb, B. Zhao, J. Li, B. Jiang, and H. Guo, J. Chem. Phys., 144, 224103 (2016), Permutation invariant global potential energy surfaces for polyatomic reactive systems using atomistic neural networks. (Editor’s Choice).

 

58.              B. Zhao, Z. Sun, and H. Guo, J. Chem. Phys., 144, 214303 (2016), State-to-state mode selectivity in the HD + OH reaction: Perspectives from two product channels.

 

59.              D. Zhang and H. Guo, Annu. Rev. Phys. Chem., (invited) 67, 135 (2016), Recent advances in quantum reactive scattering.

 

60.              J. Li and H. Guo, J. Phys. Chem. A (Kosloff Festschrift), 120, 2991 (2016), Full-dimensional potential energy surface and ro-vibrational levels of dioxirane.

 

61.              J. Qi, H. Song, M. Yang, J. Palma, U. Manthe, and H. Guo, J. Chem. Phys., 144, 171101 (2016), Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction.

 

62.              J. Kłos, M. H. Alexander, P. Kumar, B. Poirier, B. Jiang, and H. Guo, J. Chem. Phys., 144, 174301 (2016), New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X1A1 and excited C1B2(21A’) states of SO2.

 

63.              B. Jiang, H. Song, M. Yang and H. Guo, J. Chem. Phys., 144, 164706 (2016), Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine dimensional treatment.

 

64.              H. Song, Y. Lu, J. Li, M. Yang, H. Guo, J. Chem. Phys., 144 164303 (2016), Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface.

 

65.              C. P. Moradi, C. Xie, M. Kaufmann, H. Guo, G. E. Douberly, J. Chem. Phys., 144, 164301 (2016), Two-center three-electron bonding in ClNH3 revealed via helium droplet infrared laser Stark spectroscopy: Entrance channel complex along the Cl + NH3 → ClNH2 + H reaction.

 

66.              B. Jiang and H. Guo, J. Phys. Chem. C, 120, 8220 (2016), Origin of steric effects in dissociative chemisorption of methane.

 

67.              H.-G. Yu, H. Han, and H. Guo, J. Phys. Chem. A, 120, 2085 (2016), Full-dimensional quantum calculations of vibrational levels of NH4+ and isotopomers on an accurate ab initio potential energy surface.

 

68.              D. J. Arseneau, D. G. Fleming, Y. Li, J. Li, Y. Suleimanov, and H. Guo, J. Phys. Chem. B (Garrett Festschrift) 120, 1241 (2016), Rate coefficient for the 4Heμ + CH4 reaction at 500 K: Comparison between theory and experiment.

 

69.              B. Jiang and H. Guo, J. Chem. Phys., 144, 091101 (2016). Communication: Enhancement of dissociative chemisorption of CO2 by vibrational excitations.(Cover article).

 

70.              S. Ndengué, R. Dawes, X. Wang, T. Carrington, Z. Sun, and H. Guo, J. Chem. Phys., 144, 074302 (2016), Calculated vibrational states of ozone up to dissociation.

 

71.              B. Zhao, Z. Sun, and H. Guo, J. Chem. Phys., 144, 064104 (2016), Full-dimensional state-to-state quantum dynamics with a reactant-coordinate-based wave packet method for tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction.

 

72.              B. Jiang, M. Alducin, and H. Guo, J. Phys. Chem. Lett., 7, 327 (2016), Electron-hole pair effects in polyatomic dissociative chemisorption: Water on Ni(111).

 

73.              B. Zhao and H. Guo, J. Am. Chem. Soc., 137 15964 (2015), State-to-state mode specificity: Energy sequestration and flow gated by transition state.

 

74.              P. M. Hundt, H. Ueta, M. E. van Reijzen, B. Jiang, H. Guo, R. Beck, J. Phys. Chem. A (50 year DMC special issue), 119, 12442 (2015), Bondselective and modespecific dissociation of CH3D and CH2D2 on Pt(111).

 

75.              H. Song, S.-Y. Lee, Y. Lu, and H. Guo, J. Phys. Chem. A (50 year DMC special issue), 119, 12224 (2015), Full-dimensional quantum dynamical studies of the Cl + HOD → HCl/DCl + OD/OH reaction: Bond selectivity and isotopic branching ratio.

 

76.              J. Li and H. Guo, J. Chem. Phys., 143, 221103 (2015), An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 H2O + CH3 reaction.

 

77.              J. Ma and H. Guo, J. Phys. Chem. Lett., 6, 4822 (2015), Reactive and nonreactive Feshbach resonances accessed by photodetachment of FH2O-.

 

78.              J. Li and H. Guo, J. Chem. Phys., 143, 214304 (2015), Permutationally invariant fitting of intermolecular potential energy surfaces: a case study of the Ne-C2H2 system.

 

79.              K. M. Hickson, J.-C. Loison, H. Guo, Y. V. Suleimanov, J. Phys. Chem. Lett., 6, 4194 (2015), Ring polymer molecular dynamics for the precise prediction of low temperature rate constants: A case study of the C(1D) + H2 reaction.

 

80.              B. Jiang and H. Guo, J. Chem. Phys., 143, 164705 (2015), Quantum and classical dynamics of water dissociation on Ni(111): a test of the site-averaging model in dissociative chemisorption of polyatomic molecules.

 

81.              Y. Wang, J. Li, L. Chen, Y. Lu, M. Yang, and H. Guo, J. Chem. Phys., 143, 154307 (2015), Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods.

 

82.              X. Hu, B. Jiang, D. Xie, and H. Guo, J. Chem. Phys., 143, 114706 (2015), Site-specific dissociation dynamics of H2/D2 on Ag(111) and Co(0001) and the validity of the site-averaging model.

 

83.              O. Martinez Jr., S. G. Ard, A. Li, N. S. Shuman, H. Guo, and A. A. Viggiano, J. Chem. Phys., 143, 114310 (2015), Temperature-dependent kinetic measurements and quasi-classical trajectory studies for the OH+ + H2/D2 → H2O+/HDO+ + H/D reactions.

 

84.              H. Guo, Nat. Sci. Rev., 2, 252 (2015), Dynamical resonances in chemical reactions.

 

85.              B. Jiang, X. Hu, S. Lin, D. Xie, and H. Guo, Phys. Chem. Chem. Phys., 17, 23346 (2015), Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Co(0001) on an accurate global potential energy surface.

 

86.              H.-G. Yu, S. Ndengue, J. Li, R. Dawes, and H. Guo, J. Chem. Phys., 143, 084311 (2015), Accurate vibrational energy levels of the simplest Criegee intermediate (CH2OO) from full-dimensional quantum, MCTDH, and MULTIMODE calculations.

 

87.              L. Guo, H. Han, J. Ma, and H. Guo, J. Phys. Chem. A., (Editors’ Choice) 119, 8488 (2015), Quantum dynamics of vinylidene photodetachment on an accurate global acetylene-vinylidene potential energy surface.

 

88.              M. Majumder, S. E. Hegger, R. Dawes, S. Manzhos, X.-G. Wang, T. Carrington Jr., J. Li, and H. Guo, Mol. Phys. (Handy Memorial Issue) 113, 1823 (2015), Explicitly-correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations.

 

89.              S. G. Ard, R. S. Johnson, J. J. Melko, O. Martinez Jr, N. S. Shuman, J. Troe, V. Ushakov, H. Guo, and A. A. Viggiano, Phys. Chem. Chem. Phys., 17, 19709 (2015), Spin-inversion and spin-selection in the reactions FeO+ + H2 and Fe+ + N2O.

 

90.              V. G. Ushakov, J. Troe, R. S. Johnson, H. Guo, S. G. Ard, J. J. Melko, N. S. Shuman,  and A. A. Viggiano, Phys. Chem. Chem. Phys., 17, 19700 (2015), Statistical modeling of the reactions Fe+ + N2O ® FeO+ + N2 and FeO+ + CO ® Fe+ + CO2 (Cover article).

 

91.              L. Zou, J. Li, H. Wang, J. Ma, and H. Guo, J. Phys. Chem. A (Harding-Michael-Wagner Festschrift), 119, 7316 (2015), State resolved quantum dynamics of photodetachment of HCO2/DCO2on an accurate global potential energy surface.

 

92.              B. Zhao, Z. Sun, and H. Guo, J. Chem. Phys., 142, 241101 (2015), Communication: State-to-state dynamics of the Cl + H2O ↔ HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal.

 

93.              H. Song and H. Guo, J. Phys. Chem. A, 191, 6188 (2015), Vibrational and rotational mode specificity in the Cl + H2O → HCl + OH reaction: A quantum dynamical study.

 

94.              Y.-H. Huang, J. Li, H. Guo, and Y.-P. Lee, J. Chem. Phys., 142, 214301 (2015), Infrared spectrum of the simplest Criegee intermediate CH2OO at resolution of 0.25 cm-1 and new assignments of bands 2v9 and v5.

 

95.              J. Li, J. Chen, Z. Zhao, D. Xie, D. H. Zhang, and H. Guo, J. Chem. Phys., 142, 204302 (2015), A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system.

 

96.              J. Li, B. Jiang, H. Song, J. Ma, B. Zhao, R. Dawes, and H. Guo, J. Phys. Chem. A, 119, 4667 (2015) (invited feature article, Editor’s Choice, and cover), From Ab initio potential energy surfaces to state resolved reactivities: The X + H2O ↔ HX + OH(X=F, Cl and O(3P)) reactions.

 

97.              Z. Sun, D. Yu, W. Xie, J. Hou, R. Dawes, and H. Guo, J. Chem. Phys., 142, 174312 (2015). Kinetic isotope effect of the 16O + 36O2 and 18O + 32O2 isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent quantum wavepacket study.

 

98.              H. Song and H. Guo, J. Chem. Phys., 142, 174309 (2015), Mode specificity in bond selective reactions F + HOD → HF + OD and DF + OH.

 

99.              B. Jiang and H. Guo, Phys. Rev. Lett., 114, 166101 (2015), Dynamics of water dissociative chemisorption on Ni(111): Effects of impact sites and incident angles.

 

100.          O. Martinez Jr., J. Sanchez, S. G. Ard, A. Li, J. J. Melko, N. S. Shuman, H. Guo, and A. A. Viggiano, J. Chem. Phys., 142, 154305 (2015), Selected-ion flow tube temperature dependent measurements for the reactions of O2+ with N atoms and N2+ with O atoms

 

101.          H. Han, H. Song, J. Li, and H. Guo, J. Phys. Chem. A, 119, 3400 (2015), Near spectroscopically accurate ab initio potential energy surface for NH4+ and variational calculations of low-lying vibrational levels.

 

102.          L. Zhou, D. Xie, and H. Guo, J. Chem. Phys., 142, 124317 (2015), Signatures of non-adiabatic dynamics in the fine structure state distributions of the OH products in B-band photodissociation of H2O.

 

103.          C. Xie, X. Zhu, J. Ma, D. R. Yarkony, D. Xie, and H. Guo, J. Chem. Phys., 142, 091101 (2015), Communication. On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band.

 

104.          A. Li and H. Guo, Chem. Phys. Lett., 624, 102 (2015), Prediction of mode specificity in 1,3-dipolar cycloadditions using the sudden vector projection model.

 

105.          J. Li, J. C. Corchado, and J. Espinosa-Garcia, H. Guo, J. Chem. Phys., 142, 084314 (2015), Final state-resolved mode specificity in HX + OH → X + H2O (X=F and Cl) reactions.

 

106.          A. R. Whitehill, B. Jiang, H. Guo, and S. Ono, Atmos. Chem. Phys., 15, 1843 (2015), SO2 photolysis as a source for sulfur mass-independent isotope signatures in stratospheric aerosols.

 

107.          W. Xie, L. Liu, Z. Sun, H. Guo, R. Dawes, J. Chem. Phys., 142, 064308 (2015), State-to-state reaction dynamics of 18O + 32O2 studied by a time-dependent quantum wavepacket method.

 

108.          B. Zhao and H. Guo, J. Phys. Chem. Lett., 6, 676 (2015), Modulations of transition-state control of state-to-state dynamics in the F + H2O → HF + OH reaction.

 

109.          S. Lin, J. Huang, X. Gao, X. Ye, and H. Guo, J. Phys. Chem. C, 119, 2680 (2015), Theoretical insight into the reaction mechanism of ethanol steam reforming on Co(0001).

 

110.          H. Song and H. Guo, J. Phys. Chem. A, 119, 826 (2015), Mode specificity in the HCl + OH → Cl + H2O reaction: Polanyi’s rules vs. sudden vector projection model.

 

111.          J. Li, H. Song, and H. Guo, Phys. Chem. Chem. Phys., 17, 4259 (2015), Insights into the bond-selective reaction of Cl + HOD(nOH) → HCl/DCl + OD/OH.

 

112.          M. Nakajima, Q. Yue, J. Li, H. Guo, and Y. Endo, Chem. Phys. Lett. (Editor’s Choice), 621, 129 (2015), An experimental and theoretical study on rotational constants of vibrationally excited CH2OO.

 

113.          R. Dawes, B. Jiang, and H. Guo, J. Am. Chem. Soc., 137, 50 (2015), UV absorption spectrum and photodissociation channels of the simplest Criegee intermediate (CH2OO).

 

114.          H. Han, A. Li, H. Guo, J. Chem. Phys., 141, 244312 (2014), Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization.

 

115.          H. Song and H. Guo, J. Chem. Phys., 141, 244311 (2014), Effects of reactant rotational excitations on H2 + NH2 → H + NH3 reactivity.

 

116.          H. Guo and B. Jiang, Acc. Chem. Res., 47, 3679 (2014), The sudden vector projection model for reactivity: Mode specificity and bond selectivity made simple.

 

117.          J. Ma, C. Xie, X. Zhu, D. Yarkony, D. Xie, and H. Guo, J. Phys. Chem. A (Yarkony Festschrift), 118, 11926 (2014), Full-dimensional quantum dynamics of vibrationally mediated photodissociation of NH3 and ND3 on coupled ab initio potential energy surfaces: Absorption spectra and NH2(A2A1)/NH2(X2B1) branching ratios.

 

118.          Y. S. Suleimanov, W. J. Kong, H. Guo, W. H. Green, J. Chem. Phys., 141, 244103 (2014), Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (thermoneutral) reactions (X+H2) → HX + H (X=C(1D),S(1D)).

 

119.          S. G. Ard, A. Li, O. Martinez Jr., N. S. Shuman, A. A. Viggiano, H. Guo, J. Phys. Chem. A, 118, 11485 (2014), Experimental and theoretical kinetics for the H2O+ + H2/D2 → H3O+/H2DO+ + H/D reactions: Observation of the rotational effect in the temperature dependence.

 

120.          A. Li and H. Guo, J. Phys. Chem. A, 118, 11168 (2014), A full-dimensional ab initio global potential energy surface of H3O+(a3A) for the OH+(X3S-) + H2(X1S+g) → H(2S) + H2O+(X2B1) reaction.

 

121.          B. Jiang and H. Guo, J. Phys. Chem. C, 118, 26851 (2014), Prediction of mode specificity, bond selectivity, normal scaling, and surface lattice effects in water dissociative chemisorption on several metal surfaces using the sudden vector projection model.

 

122.          B. Jiang and H. Guo, Phys. Chem. Chem. Phys., 16, 24704 (2014), Six-dimensional quantum dynamics for dissociative chemisorption of H2 and D2 on Ag(111) on a permutation invariant potential energy surface.

 

123.          H. Song, J. Li, and H. Guo, J. Chem. Phys., 141, 164316 (2014), Mode specificity in the HF + OH → F + H2O reaction.

 

124.          B. Zhao, Z. Sun and H. Guo, J. Chem. Phys., 141, 154112 (2014), Calculation of state-to-state S-matrices for tetra-atomic reactions with transition-state wave packets.

 

125.          J. J. Melko, S. G. Ard, R. Johnson, N. S. Shuman, H. Guo, and A. A. Viggiano, J. Phys. Chem. A (Castleman Festschrift), 118, 8141 (2014), Temperature dependent kinetics of charge-transfer, hydrogen-atom transfer, and hydrogen-atom expulsion in the reaction of CO+ with CH4 and CD4.

 

126.          E. J. Peterson, A. T. DeLaRiva, S. Lin, R. S. Johnson, H. Guo, J. T. Miller, J. H. Kwak, C. H. F. Peden, B. Kiefer, L. F. Allard, F. H. Ribeiro, A. K. Datye, Nat. Comm., 5, 4885 (2014), Low temperature CO oxidation catalyzed by regenerable atomically dispersed palladium on alumina.

 

127.          Y. Wang, J. Li, H. Guo and M. Yang, Theo. Chem. Acc. (GS Yan Special Collection), 133, 1555 (2014), A comparison study of the H+CH4 and H+SiH4 reactions with eight-dimensional quantum dynamics: Normal mode versus local mode in the reactant molecule vibration.

 

128.          S. Ard, J. Melko, O. Martinez, V. Ushakov, A. Li, R. Johnson, N. Shuman, H. Guo, J. Troe and A. Viggiano, J. Phys. Chem. A, 118, 6789 (2014), Further Insight into the reaction FeO+ + H2 → Fe+ + H2O: Temperature dependent kinetics, isotope effects, and statistical modeling.

 

129.          Y. Li, Z. Sun, B. Jiang, D. Xie, R. Dawes, and H. Guo, J. Chem. Phys., 141, 081102 (2014), Communication: Rigorous quantum dynamics of O + O2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients.

 

130.          R. Liu, F. Wang, B. Jiang, G. Czako, M. Yang, K. Liu and H. Guo, J. Chem. Phys., 141, 074310 (2014), Rotational mode specificity in the Cl + CHD3HCl + CD3 reaction.

 

131.          J. Gao, A. Thomas, R. Johnson, H. Guo and J. Grey, Chem. Mat., 26, 4395 (2014), Spatially resolving ordered and disordered conformers and photocurrent generation in intercalating conjugated polymer/fullerene blend solar cells.

 

132.          B. Jiang and H. Guo, J. Chin. Chem. Soc., 61, 841 (2014), Invited feature article featured on cover. Mode specificity, bond selectivity, and product energy disposal in the X + CH4 (X=H, F, O(3P), Cl, and OH) reactions, Perspective from sudden vector projection model.

 

133.          B. Alday, R. S. Johnson, J. Li and H. Guo, Theo. Chem. Acc. (GS Yan Special Collection), 133, 1540 (2014), Hamibond complexes between H2S and free radicals (F, Br, Cl, and OH).

 

134.          A. L. Van Wyngarden, K. A. Mar, J. Quach, A. P. Q. Nguyen, S.-Y. Lin, G. Lendvay, H. Guo, J. J. Lin, Y. T. Lee, and K. A. Boering, J. Chem. Phys., 141, 064311 (2014), The non-statistical dynamics of the 18O + 32O2 isotope exchange reaction at two energies.

 

135.          A. F. Wagner, R. Dawes, R. E. Continetti and H. Guo, J. Chem. Phys., 141, 054304 (2014), Theoretical/experimental comparison of deep tunneling decay of quasi-bound H(D)OCO to H(D)+CO2.

 

136.          H. Song, J. Li, M. Yang, Y. Lu, and H. Guo, Phys. Chem. Chem. Phys., 16, 17770 (2014), Nine-dimensional quantum dynamics study of the H2 + NH2 → H + NH3 reaction: A rigorous test of the sudden vector projection model.

 

137.          B. Jiang and H. Guo, J. Chem. Phys., 141, 034109 (2014), Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions.

 

138.          J. Li, S. Carter, J. M. Bowman, R. Dawes, D. Xie and H. Guo, J. Phys. Chem. Lett., 5, 2364 (2014), High-level, first-principles, full-dimensional quantum calculation of the ro-vibrational spectrum of the simplest Criegee intermediate (CH2OO).

 

139.          B. Zhao, Z. Sun and H. Guo, J. Chem. Phys., 140, 234110 (2014), Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets

 

140.          A. Li and H. Guo, J. Chem. Phys., 140, 224313 (2014), A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reaction.

 

141.          J. Wang, J. Li, J. Ma, and H. Guo, J. Chem. Phys., 140, 184314 (2014), Full-dimensional characterization of photoelectron spectra of HOCO- and DOCO- and the tunneling facilitated decay of HOCO and DOCO prepared by anion photodetachment.

 

142.          J.-C. Loison, X. Hu, S. Han, K. M. Hickson, H. Guo and D. Xie, Phys. Chem. Chem. Phys., 16, 14212 (2014), An experimental and theoretical investigation of the N(4S) + C2(1Σg+) reaction at low temperature.

 

143.          P. M. Hundt, B. Jiang, M. van Reijzen, H. Guo, and R. D. Beck, Science, 344, 504 (2014), Vibrationally promoted dissociation of water on Ni(111).

 

144.          J. Li and H. Guo, J. Phys. Chem. A, 118, 2419 (2014), Mode specificity in unimolecular reactions, insights from the sudden vector projection model.

 

145.          C. Xie, J. Ma, X. Zhu, D. H. Zhang, D. R. Yarkony, D. Xie, and H. Guo, J. Phys. Chem. Lett., 5, 1055 (2014), Full-dimensional quantum state-to-state non-adiabatic dynamics for photodissociation of ammonia in its A-band.

 

146.          D. Xu, and Q. Cui, H. Guo, Inter. Rev. Phys. Chem., 33, 1 (2014), Quantum mechanical/molecular mechanical studies of zinc hydrolases.

 

147.          H. Guo, J. Ma, and J. Li, Tunneling in unimolecular and bimolecular reactions in molecular quantum dynamics, in Molecular Quantum Dynamics: From Theory to Applications (Physical Chemistry in Action), Edited by F. Gatti, Springer, 2014.

 

148.          S. G. Ard, J. J. Melko, V. G. Ushakov, R. Johnson, J. A. Fournier, N. S. Shuman, H. Guo, J. Troe, and A. A. Viggiano, J. Phys. Chem. A, 118, 2029 (2014), Activation of methane by FeO+: Determining reaction pathways through temperature dependent kinetics and statistical modeling.

 

149.          Y. Li, Y. V. Suleimanov, W. H. Green, and H. Guo, J. Phys. Chem. A, 118, 1989 (2014, Quantum rate coefficients and kinetic isotope effect for the reaction Cl + CH4HCl + CH3 from ring polymer molecular dynamics.

 

150.          J. Li and H. Guo, Phys. Chem. Chem. Phys., 16, 6753 (2014), Nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction. (Hot Article)

 

151.          H. Song, J. Li, B. Jiang, M. Yang, Y. Lu, and H. Guo, J. Chem. Phys., 140, 084307 (2014), Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: A six-dimensional study.

 

152.          A. Li, Y. V. Suleimanov, and H. Guo, J. Phys. Chem. Lett., 5, 700 (2014), Ring polymer molecular dynamics rate coefficient calculations for insertion reactions: X + H2 → HX + H (X=N, O).

 

153.          J. Li, J. Chen, D. H. Zhang and H. Guo, J. Chem. Phys., 140, 044327 (2014), Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface.

 

154.          R. Otto, J. Ma, A. W. Ray, J. S. Dalutz, J. Li, H. Guo, R. E. Continetti, Science, 343, 396 (2014), Imaging dynamics on the F + H2O → HF + OH potential energy surfaces from wells to barrier.

 

155.          B. Jiang, J. Li, and H. Guo, J. Chem. Phys., 140, 034112 (2014), Effects of reactant rotational excitation on reactivity: Perspectives from the sudden limit.

 

156.          L. Zhou, D. Xie, Z. Sun and H. Guo, J. Chem. Phys., 140, 024310 (2014), Product fine-structure resolved photodissociation dynamics: The A band of H2O.

 

157.          A. Li, Y. Li, H. Guo, K.-C. Lau, Y. Xu, B. Xiong, Y.-C. Chang, C. Y. Ng, J. Chem. Phys. 140, 011102 (2014), Communication. The origin of rotational enhancement effect for the reaction of H2O+ + H2 (D2).

 

158.          J. Li and H. Guo, Chinese J. Chem. Phys., 26, 627 (2013), Quasi-classical trajectory study of the F + H2O → HF + OH reaction: Influence of barrier height, reactant rotational excitation, and isotopic substitution.

 

159.          B. Jiang and H. Guo, J. Chem. Phys., 139, 224310 (2013), Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics.

 

160.          R. Dawes, P. Lolur, A. Li, B. Jiang, and H. Guo, J. Chem. Phys., 139, 201103 (2013), Communication. An accurate global potential energy surface for the ground electronic state of ozone.

 

161.          J. Li, B. Jiang, and H. Guo, J. Chem. Phys., 139, 204103 (2013), Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atomic systems.

 

162.          J. C. Corchado, J. Espinosa-Garcia, J. Li, and H. Guo, J. Phys. Chem. A. (invited article for Wittig Festschrift), 117, 11648 (2013), CO2 vibrational state distributions from quasi-classical trajectory studies of the HO + CO → H + CO2 reaction and H + CO2 inelastic collision.

 

163.          A. Whitehill, C. Xie, X. Hu, D. Xie, H. Guo, and S. Ono, Proc. Natl. Acad. Sci. USA, 110, 17697 (2013). Vibronic origin of mass-independent isotope effect in photoexcitation of SO2, and the implications to the early Earth’s atmosphere.

 

164.          B. Jiang and H. Guo, J. Am. Chem. Soc., 135, 15251 (2013), Transition-state control of mode/bond selectivity and product energy disposal. The X + H2O (X=H, F, O(3P), and Cl) reactions.

 

165.          S. G. Ard, J. J. Melko, B. Jiang, Y. Li, N. S. Shuman, H. Guo, and A. A. Viggiano, J. Chem. Phys., 139, 144302 (2013), Temperature dependences for the reactions of O2- and O- with N and O atoms in a selected-ion flow tube instrument.

 

166.          X. Hu, C. Xie, D. Xie, and H. Guo, J. Chem. Phys., 139, 124313 (2013), State-to-state quantum dynamics of the N(4S) + CH(X2П) → CN(X2Σ+,A2П) + H(2S) reaction.

 

167.          T. L. Nguyen, J. Li, R. Dawes, J. F. Stanton, and H. Guo, J. Phys. Chem. A, 117, 8864 (2013), Accurate determination of barrier height and kinetics for the F + H2O → HF + OH reaction.

 

168.          J. Gao, J. D. Roehling, E. T. Niles, Y. Li, H. Guo, A. J. Moulé, and J. K. Grey, J. Mat. Chem. C. 1, 5638 (2013), Effect of 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane charge transfer dopants on the conformation and aggregation of poly(3-hexylthiophene). (Cover article)

 

169.          A. Li, H. Guo, Z. Sun, J. Kłos, M. Alexander, Phys. Chem. Chem. Phys., 15, 15347 (2013), State-to-state quantum dynamics of the F + HCl (vi=0, ji=0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface.

 

170.          S. Lin, X. Ye, R. Johnson, and H. Guo, J. Phys. Chem. C, 117, 17319 (2013), First-principles investigations of metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co and Ir) doped hexagonal boron nitride nanosheets: stability and catalysis of CO oxidation.

 

171.          L. Zhou, B. Jiang, D. Xie, and H. Guo, J. Phys. Chem. A. (invited article for Bowman Festschrift), 117, 6940 (2013), State-to-state photodissociation dynamics of H2O in the B-band: Competition between two coexisting non-adiabatic pathways.

 

172.          J. Li, R. Dawes, and H. Guo, J. Chem. Phys., 139, 074302 (2013), Dynamic and kinetic studies of the Cl(2Pu) + H2O(X1A1) → HCl(X1S+) + OH(X2P) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O.

173.          B. Jiang, R. Liu, J. Li, D. Xie, M. Yang, and H. Guo, Chem. Sci., 4, 3249 (2013), Mode selectivity in methane dissociative chemisorption on Ni(111).

174.          A. Li, J. Li, and H. Guo, J. Phys. Chem. A, 117, 5052 (2013), Quantum manifestation of roaming in H + MgH → Mg + H2: The birth of roaming resonances.

175.          J. J. Melko, S. G. Ard, J. A. Fournier, J. Li, N. S. Shuman, H. Guo, J. Troe, and A. A. Viggiano, Phys. Chem. Chem. Phys., 15, 11257 (2013), Iron-catalyzed reduction of N2O by CO: Gas-phase temperature dependent kinetics.

176.          B. Jiang and H. Guo, J. Chem. Phys., 138, 234104 (2013), Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of a sudden vector projection model.

177.          J. W. Allen, W. H. Green, Y. Li, H. Guo, Y. V. Suleimanov, J. Chem. Phys., 138, 221103 (2013), Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 CH3 + H2O.

178.          J. Li and H. Guo, J. Chem. Phys., 138, 194304 (2013), A new ab initio based global HOOH(13A") potential energy surface for the O(3P) + H2O(X1A1) ↔ OH(X2P) + OH(X2P) reaction.

179.          R. S. Johnson, A. DeLaRiva, V. Ashbacher, B. Halevi, C. J. Villanueva, G. K. Smith, S. Lin, A. K. Datye, and H. Guo, Phys. Chem. Chem. Phys., 15, 7768 (2013), CO oxidation mechanism and reactivity on PdZn alloys.

180.          J. Li, Y. Li, H. Guo, J. Chem. Phys., 138, 141102 (2013), Communication, covalent nature of X...H2O (X=F, Cl, Br) interactions. (One of 20 most read articles in J. Chem. Phys., April and second quarter, 2013)

181.          B. Halevi, S. Lin, A. Roy, Z. He, E. Jeroro, J. Vohs, Y. Wang, H. Guo, and A. K. Datye, J. Phys. Chem. C, 117, 6493 (2013), High CO2 selectivity of ZnO powder catalysts for methanol steam reforming.

182.          Y. Li, Y. V. Suleimanov, J. Li, W. H. Green, and H. Guo, J. Chem. Phys., 138, 094307 (2013), Rate constants and kinetic isotope effects of the X + CH4 → CH3 + HX (X= H, D, Mu) reactions from ring polymer molecular dynamics.

183.          J. Li, B. Jiang, and H. Guo, J. Chem. Phys., 138, 074309 (2013), Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reaction.

184.          J. Li, B. Jiang, H. Guo, J. Am. Chem. Soc., 135, 982 (2013), Reactant vibrational excitations are more effective than translational energy in promoting an early-barrier reaction F + H2O → HF + OH.

185.          B. Jiang, J. Li, D. Xie, and H. Guo, J. Chem. Phys., 138, 044704 (2013), Effects of reactant internal excitation and orientation on dissociative chemisorption of H2O on Cu(111): Quasi-seven-dimensional quantum dynamics on a refined potential energy surface.

186.          A. Li, C. Xie, D. Xie, and H. Guo, J. Chem. Phys., 138, 024308 (2013), State-to-state quantum dynamics of the O(3P) + NH(X3S-) reaction on the three lowest-lying electronic states of HNO/HON.

187.          S. Lin, J. Ma, L. Zhou, C. Huang, D. Xie, H. Guo, J. Phys. Chem. C., 117, 451 (2013), Influence of defects on methanol decomposition: Periodic density functional studies on Pd(211) and kinetic Monte Carlo simulations.

188.          J. Li, B. Jiang, H. Guo, Chem. Sci., 4, 629 (2013), Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO.

189.          Y. Li, Y. V. Suleimanov, M. Yang, W. H. Green, and H. Guo, J. Phys. Chem. Lett., 4, 48 (2013), Ring polymer molecular dynamics calculations of thermal rate constants for the O(3P) + CH4 → OH + CH3 reaction: Contributions of quantum effects.

190.          Y. Li and H. Guo, Theo. Chem. Acc., 132, 1303 (2013), Atomistic simulations of antimicrobial conjugated polyelectrolyte interacting with model bacterial membrane.

191.          B. Jiang, D. Xie, and H. Guo, Chem. Sci., 4, 503-508 (2013), Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111).

192.          R. Liu, M. Yang, G. Czakó, J. M. Bowman, J. Li, and H. Guo, J. Phys. Chem. Lett., 3, 3776 (2012), Mode selectivity for a central barrier reaction: Eight-dimensional quantum studies of the O(3P) + CH4 → OH + CH3 reaction on an accurate potential energy surface.

193.          J. Ma, X. Zhu, D. R. Yarkony, H. Guo, J. Chem. Phys. (Non-adiabatic dynamics special issue), 137, 22A541 (2012), First principles determination of the NH2/ND2(A,X) branching ratios for photodissociation of NH3/ND3 via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfaces.

194.          J. Li, R. Dawes, and H. Guo, J. Chem. Phys., 137, 094304 (2012), An ab initio based full-dimensional global potential energy surface for FH2O (X2A') and dynamics for the F + H2O → HF + HO reaction.

195.          J. Ma, J. Li, H. Guo, J. Phys. Chem. Lett., 3, 2482 (2012), Quantum dynamics of the HO + CO → H + CO2 reaction on an accurate potential energy surface.

196.          J. Ma, H. Guo, R. Dawes, Phys. Chem. Chem. Phys., 14, 12090 (2012), Low temperature rat constants for the N + CN → N2 + C reaction: two-dimensional quantum capture calculations on an accurate potential energy surface.

197.          J. Ma, J. Li, and H. Guo, Phys. Rev. Lett., 109, 063202 (2012), Tunneling facilitated dissociation to H + CO2 in HOCO- photodetachment.

198.          C. Xie, J. Li, D. Xie, and H. Guo, J. Chem. Phys., 137, 024308 (2012), Quasi-classical trajectory studies of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface.

199.          B. Jiang, X. Ren, D. Xie, and H. Guo, Proc. Natl. Acad. Sci. USA., 109,10224 (2012), Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation.

200.          X. Zhu, J. Ma, D. R. Yarkony, and H. Guo, J. Chem. Phys., 136, 234301 (2012), Computational determination of A state absorption spectrum of NH3 and ND3 using a new quasi diabatic representation of the X and A states and full six dimensional quantum dynamics.

201.          S. Lin, D. Xie, and H. Guo, J. Mole. Catal. A, 356, 165 (2012), First-principles study of the methyl formate pathway of methanol steam reforming on PdZn(111) with comparison to Cu(111).

202.          J. Li, C. Xie, J. Ma, Y. Wang, R. Dawes, D. Xie, J. M. Bowman, H. Guo, J. Phys. Chem. A, 116, 5057-5067 (2012), Quasi-classical dynamics of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface.

203.          H. Guo, Theo. Chem. Acc., 131, 1077 (2012), Theoretical characterization of reaction dynamics in the gas phase and at interfaces (Editorial, 50th anniversary issue).

204.          H. Guo, Int. Rev. Phys. Chem., 31, 1 (2012), Quantum dynamics of complex-forming reactions (invited review, featured on cover).

205.          J. Li, Y. Wang, B. Jiang, J. Ma, R. Dawes, D. Xie, J. M. Bowman, and H. Guo, J. Chem. Phys., 136, 041103 (2012), Communication: A chemically accurate potential energy surface for the HO + CO → H + CO2 reaction. (Top 20 most read article on J. Chem. Phys., January and February 2012, Top 20 most cited paper published on JCP in 2012)

206.          B. Jiang, D. Xie, and H. Guo, J. Chem. Phys., 136, 034302 (2012), State-to-state photodissociation dynamics of triatomic molecules: H2O in its B band.

207.          J. Ma, D. Xu, H. Guo, V. Ting, M. E. Kellman, J. Chem. Phys., 136, 014304 (2012), Isotope effect in normal-to-local transition of acetylene bending modes.

208.          J. Daranlot, M. Jorfi, C. Xie, A. Bergeat, M. Costes, P. Caubet, D. Xie, H. Guo, P. Honvault, K. M. Hickson, Science, 334, 1538 (2011), Revealing atom – radical reactivity at low temperature through the N + OH reaction. (Featured on Science and C&E News, Dec, 2011)

209.          P. W. Thomas, M. Zheng, S. Wu, H. Guo, D. Liu, D. Xu and W. Fast, Biochem., 50, 10102 (2011), Characterization of purified New Delhi metallo-b-lactamase-1 (NDM-1).

210.          G. K. Smith, Z. Ke, H. Guo, and A. C. Hengge, J. Phys. Chem. B., 115, 13713 (2011), Insights into the phosphoryl transfer mechanism of cyclin-dependent protein kinases from ab initio QM/MM free-energy studies.

211.          C. Xie, A. Li, D. Xie, and H. Guo, J. Chem. Phys., 135, 164312 (2011), State-to-state quantum dynamics of the N(4S) + OH(X2Π) → H(2S) + NO(X2Π) reaction.

212.          S. Lin, D. Xie, and H. Guo, J. Phys. Chem. C., 115, 20583 (2011). Pathways of methanol steam reforming on PdZn and comparison with Cu.

213.          S. Lin, D. Xie, and H. Guo, ACS Catal., 1, 1263 (2011), The methyl formate pathway in methanol steam reforming on copper: Density functional calculations.

214.          S. Wu, C. Zhang, D. Xu, and H. Guo, J. Phys. Chem. B., 115, 10360 (2011), pH-dependent reactivity for Glycyl-L-Tyrosine in carboxypeptidase A catalyzed hydrolysis.

215.          B. Jiang, D. Xie, and H. Guo, J. Chem. Phys., 135, 084112 (2011), Calculating of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H2O ŕ OH + H2.

216.          R. Dawes, P. Lolur, J. Ma, and H. Guo, J. Chem. Phys. 135, 081102 (2011). Communication: Highly accurate ozone formation potential and implications for kinetics.

217.          Z. Ke, G. K. Smith, Y. Zhang, and H. Guo, J. Am. Chem. Soc. (communication), 133, 11103 (2011), Molecular mechanism for eliminylation, a newly discovered post-translational modification. (Featured on C&EN, July 18, 2011)

218.          C. M. Johnson, A. F. Monzingo, Z. Ke, D.-W. Yoon, T. W. Linsky, H. Guo, J. D. Robertus, and W. Fast, J. Am. Chem. Soc., 133, 10951 (2011), On the mechanism of dimethylarginine dimethylaminohydrolase inactivation by 4-halopyridines.

219.          J. Ma and H. Guo, Chem. Phys. Lett. (Editor’s Choice), 511, 193 (2011), Full-dimensional quantum state resolved predissociation dynamics HCO2 prepared by photodetaching HCO2-.

220.          B. Jiang, D. Xie, and H. Guo, J. Chem. Phys., 134, 231103 (2011), Communication: State-to-state differential cross sections for H2O(B) photodissociation.

221.          L. Wang, D. Xie, H. Guo, H. Li, and R. J. LeRoy, P.-N. Roy, J. Mole. Spectrosc. (Bunker and McKellar special issue), 267, 136 (2011), Superfluid response of 4HeN-N2O clusters probed by path integral Monte Carlo simulations.

222.          A. Li, C. Xie, D. Xie, and H. Guo, J. Chem. Phys., 134, 194309 (2011), A global ab initio potential energy surface for HNO (a3A”) and quantum mechanical studies of vibrational states and reaction dynamics.

223.          S. Lin, R. Johnson, G. K. Smith, D. Xie, and H. Guo, Phys. Chem. Chem. Phys., 13, 9622 (2011), Pathways for methanol steam reforming involving adsorbed formaldehyde and hydroxyl intermediates on Cu(111): density functional theory studies.

224.          J. Ma, H. Guo, C. Xie, A. Li, D. Xie, Phys. Chem. Chem. Phys., 13, 8407 (2011), State-to-state quantum dynamics of the H(2S) + O2(a1Dg)→ O(3P) + OH(X2P) reaction on the first excited state of HO2(A2A’).

225.          Z. Li, C. Xie, B. Jiang, D. Xie, L. Lan, Z. Sun, D. H. Zhang, and H. Guo, J. Chem. Phys., 134, 134303 (2011), Quantum and quasi-classical state-to-state dynamics of the NH + H reaction: Competition between abstraction and exchange channels.

226.          Z. Ke, H. Guo, D. Xie, S. Wang, and Y. Zhang, J. Phys. Chem. B, 115, 3725 (2011), Ab initio QM/MM free-energy study of arginine deiminase catalysis: The protonation state of the Cys nucleophile.

227.          G. K. Smith, S. Lin, W. Lai, A. Datye, D. Xie, and H. Guo, Surf. Sci., 605, 750 (2011), Density functional theory studies of the initial steps in methanol steam reforming on PdZn and ZnO surfaces.

228.          C. R. Smith, Z. Yang, G. K. Smith, D. Xu, H. Guo, Theo. Chem. Acc., 128, 83 (2011), Catalytic mechanism of anthrax lethal factor: The role of Tyr728S.

229.          S. Wu, D. Xu, and H. Guo, J. Am. Chem. Soc. (communication), 132, 17986 (2010), QM/MM studies of mono-zinc b-lactamase CphA suggest that the crystal structure of an enzyme-intermediate complex represents a minor pathway.

230.          A. Li, D. Xie, R. Dawes, A. W. Jasper, J. Ma, and H. Guo, J. Chem. Phys., 133, 144306 (2010), Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (A2A’) state of HO2.

231.          S. Y. Lin, H. Guo, B. Jiang, S. Zhou, and D. Xie, J. Phys. Chem. A (invited article in the Schinke Festschrift), 114, 9655 (2010), Non-Born-Oppenheimer state-to-state dynamics of the N(2D) + H2 → NH(X3S-) + H reaction: Influence of the Renner-Teller coupling.

232.          J. Ma, S. Y. Lin, H. Guo, Z. Sun, D. H. Zhang, D. Xie, J. Chem. Phys., 133, 054302 (2010), State-to-state quantum dynamics of the O(3P) + OH(2P) → H(2S) + O2(3S-g) reaction. (Cover article)

233.          S. Wang, C. Zhang, D. Xu and H. Guo, J. Phys. Chem. B., 114, 9259 (2010), Catalysis of carboxypeptidase A: Promoted water vs. nucleophilic pathways.

234.          W. Lai, S. Y. Lin, D. Xie and H. Guo, J. Phys. Chem. A (invited article in the Soep Festschrift), 114, 3121 (2010), Non-adiabatic dynamics of A-state photodissociation of ammonia: a four-dimensional wave packet study.

235.          Z. Sun, H. Guo and D. H. Zhang, J. Chem. Phys., 132, 084112 (2010), Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates.

236.          Z. Sun, L. Liu, S. Y. Lin, R. Schinke, H. Guo and D. H. Zhang, Proc. Natl. Acad. Sci. USA, 107, 555 (2010), State-to-state quantum dynamics of O + O2 isotope exchange reactions reveals non-statistical behavior at atmospheric conditions.

237.          F. Lique, M. Jorfi, P. Honvault, P. Halvick, S. Y. Lin, H. Guo, D. Xie, J. Kłos, P. J. Dagdigian, and M. H. Alexander, J. Chem. Phys., 131, 221104 (2009), O + OH → O2 + H: A key, and exemplary, reaction for interstellar chemistry. New theoretical results and comparison with experiment.

238.          K. Smith, Z. Ke, A. C. Hengge, D. Xu, D. Xie, and H. Guo, J. Phys. Chem. B., 113, 15327 (2009), Active-site dynamics of SpvC virulence factor from Salmonella Typhimurium and density functional theory study of phosphothreonine lyase catalysis.

239.          Z. Li, D. Xie, Z. Sun, D. H. Zhang, S. Y. Lin and H. Guo, J. Chem. Phys., 131, 124313 (2009), NH(X3S) + H/D(2S) → H(2S) + NH/ND(X3S) exchange reactions: State-to-state quantum scattering and applicability of statistical model.

240.          S. C. Farantos, R. Schinke, H. Guo, and M. Joyeux, Chem. Rev., 109, 4248 (2009), Energy localization in molecules, bifurcation phenomena and their spectroscopic signatures: The global view.

241.          D. Xu and H. Guo, J. Am. Chem. Soc., 131, 9780 (2009), Quantum mechanical/molecular mechanical and density functional theory studies of a prototypical zinc peptidase (carboxypeptidase A) suggest a general acid-general base mechanism.

242.          S. Lin, D. Xie, and H. Guo, J. Phys. Chem. A (invited article in the Gerber Festschrift), 113, 7314 (2009), Ab initio potential energy surfaces for the ground (X1A’) and excited (A1A”) electronic states of HGeBr and the absorption and emission spectra of HGeBr/DGeBr.

243.          S. Y. Lin, H. Guo, G. Lendvay, and D. Xie, Phys. Chem. Chem. Phys. (Special Issue on Electronic Structures and Reaction Dynamics of Open-shell Species), 11, 4715 (2009), Effects of reactant rotational excitation on H + O2 → OH + O reaction rate constant: quantum wave packet, quasi-classical trajectory, and phase space theory calculations.

244.          S. Zhou, Z. Li, D. Xie, S. Y. Lin, and H. Guo, J. Chem. Phys., 130, 184307 (2009), An ab initio global potential-energy surface for NH2(A2A') and vibrational spectrum of the Renner-Teller A2A'- X2A″ system.

245.          Z. G. Sun, S.-Y. Lee, H. Guo, D. H. Zhang, J. Chem. Phys., 130, 174102 (2009), Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations.

246.          S. Y. Lin and H. Guo, J. Phys. Chem. A (Schatz Festschrift), 113, 4285 (2009), Adiabatic and non-adiabatic state-to-state quantum dynamics for O(1D) + H2(X1S, vi=ji=0) → OH(X2P,vf,jf) + H(2S) reaction.

247.          Z. Sun, D. Zhang, C. Xu, S. Zhou, D. Xie, G. Lendvay, S.-Y. Lee, S. Y. Lin, and H. Guo, J. Am. Chem. Soc. (communication), 130, 14962 (2008), State-to-state dynamics of H + O2 reaction, evidence for non-statistical behaviors.

248.          S. Lin, D. Xie, and H. Guo, J. Chem. Phys., 129, 154313 (2008), Ab initio potential energy surfaces for both the ground (X1A') and excited (A1A") electronic states of HGeCl and the absorption and emission spectra of HGeCl/DGeCl.

249.          W. Lai, S. Y. Lin, D. Xie, and H. Guo, J. Chem. Phys., 129, 154311 (2008), Full-dimensional quantum dynamics of A-state photodissociation of ammonia. Absorption spectra.

250.          S. Y. Lin, and H. Guo, J. Chem. Phys., 129, 124311 (2008), Energy dependence of the differential and integral cross section for the O(1D) + H2 ŕ OH + H reaction.

251.          L. Pei, J. Zhang, and W. Kong, D. Xu, and H. Guo, Chem. Phys. Lett. 462, 173 (2008), Polarization spectroscopy of aluminum phthalocyanine hydroxide embedded in superfluid helium droplets.

252.          M. Jorfi, P. Honvault, P. Halvick, S.Y. Lin, and H. Guo, Chem. Phys. Lett., 462, 53 (2008), Quasiclassical trajectory scattering calculations for the OH + O → H + O2 reaction: cross sections and rate constants

253.          J. Momb, C. Wang, D. Liu, P. W. Thomas, G. A. Petsko, H. Guo, D. Ringe and W. Fast, Biochem., 47, 7715 (2008), On the mechanism of the quorum-quenching lactonase (AiiA) from Bacillus thuringiensis: 2. Substrate docking and active site mutations.

254.          Quan, E. Herbst, T. Millar, S. Y. Lin, H. Guo, P. Honvault, and D. Xie, Astrophys. J. 68, 1318 (2008), New theoretical results concerning the interstellar abundance of molecular oxygen.

255.          Z. Li, L. Wang, H. Ran, D. Xie, N. Blinov, P.-N. Roy, and H. Guo, J. Chem. Phys., 128, 224513 (2008), Path integral Monte Carlo study of CO2 solvation in 4He clusters.

256.          S. Zhou, D. Xie, S. Y. Lin, and H. Guo, J. Chem. Phys., 128, 224316 (2008), A new ab initio potential-energy surface for NH2(X2A″) and quantum studies of NH2 vibrational spectrum and rate constant for the N(2D) + H2→NH + H reaction.

257.          G. Lendvay, D. Xie, and H. Guo, Chem. Phys., 349, 181 (2008) (Special issue on electron correlation and molecular dynamics for excited state and photochemistry in honor of Hans Lischka), Mechanistic insights into the H + O2 OH + O reaction from quasi-classical trajectory studies on a new ab initio potential energy surface.

258.          L. Li, Z. Li, C. Wang, D. Xu, P. S. Mariano, H. Guo, and D. Dunaway-Mariano, Biochem., 47, 4721 (2008), The electrostatic driving force for nucleophilic catalysis in L-arginine deiminase: A combined experimental and theoretical study.

259.          S. Zhou, D. Xie, D. Xu, H. Guo, R. W. Field, Chem. Phys. Lett., 455, 145 (2008), Theoretical emission spectra of HNC(A1A") on a new ab initio potential energy surface.

260.          S. Y. Lin, H. Guo, P. Honvault, C. Xu, and D. Xie, J. Chem. Phys., 128, 014303 (2008), Accurate quantum mechanical calculations of differential and integral cross sections and rate constant for the O + OH reaction using an ab initio potential energy surface.

261.          S. Y. Lin, Z. Sun, H. Guo, D. H. Zhang, P. Honvault, D. Xie, and S.-Y. Lee, J. Phys. Chem. A., 112, 602 (2008), Fully Coriolis coupled quantum studies of the H + O2 (ui=0-2, ji=0,1) → OH + O reaction on an accurate potential energy surface: integral cross sections and rate constants.

262.          S. Y. Lin, H. Guo, P. Honvault, Chem. Phys. Lett., 453, 140 (2008), Quantum dynamics of C(3P) + OH(2P) ŕ H(2S) + CO(X1S+) reaction.

263.          D. Riccardi, P. Konig, H. Guo, and Q. Cui, Biochem., 47, 2369 (2008), Proton transfer in carbonic anhydrase is controlled by electrostatics rather than the length of water bridge.

264.          D. Xu and H. Guo, J. Phys. Chem. B., 112, 4102 (2008), Ab initio QM/MM studies of phosphoryl transfer reaction catalyzed by PEP mutase suggest a dissociative metaphosphate transition state.

265.          D. Xie, C. Xu, T.-S. Ho, H. Rabitz, G. Lendvay, S. Y. Lin, and H. Guo, J. Chem. Phys., 126, 074315 (2007), Global analytical potential energy surfaces for HO2(X2A”) based on high level ab initio calculations.

266.          A. Van Wyngarden, K. Mar, K. Boering, J. J. Lin, Y. T. Lee, S. Y. Lin, H. Guo, G. Lendvay, J. Am. Chem. Soc., 129, 2866 (2007). Non-statistical behavior of reactive scattering in the 18O + 32O2 isotope exchange reaction.

267.          C. Wang, D. Xu, L. Zhang, D. Xie, and H. Guo, J. Phys. Chem. B, 111, 3267 (2007), Molecular dynamics and density functional studies of substrate binding and catalysis of arginine deiminase.

268.          S. Y. Lin, L. Banares, and H. Guo, J. Phys. Chem. A, 111, 2376 (2007), Differential and integral cross sections of the N(2D) + H2 → NH + H reaction from exact quantum and quasi-classical trajectory studies.

269.          L. Zhang, D. Xie, D. Xu, and H. Guo, Chem. Comm., 1638 (2007), Mechanism of alkaline hydrolysis of p-nitrophenyl phosphate.

270.          H. Ran, D. Xie, and H. Guo, Chem. Phys. Lett., 439, 280 (2007). Theoretical studies of C1B2 absorption spectra of SO2 isotopomers.

271.          P. Honvault, S. Y. Lin, D. Xie, and H. Guo, J. Phys. Chem. A, 111, 5349 (2007), Differential and integral cross sections for the H + O2 HO + O combustion reaction.

272.          D. Xu, H. Guo, and Q. Cui, J. Phys. Chem. A, (special issue on SCC-DFTB), 111, 5630 (2007), Antibiotic binding to dizinc b-lactamase L1 from Stenotrophomonas maltophilia: SCC-DFTB/CHARMM and DFT studies.

273.          D. Xu, D. Xie, P. Honvault, S. Y. Lin, and H. Guo, J. Chem. Phys., 127, 024304 (2007), Rate constant for OH(2P) + O(3P) ŕ H(2S) + O2(3S-g) reaction on an improved ab initio potential energy surface and implications for the interstellar oxygen problem.

274.          C. Wang and H. Guo, J. Phys. Chem. B., 111, 9986 (2007). Quantum mechanical/ molecular mechanical simulations of inhibitor binding by metallo-b-lactamase IMP-1 from Pseudomonas aeruginosa.

275.          D. Xu, H. Guo, Q. Cui, J. Am. Chem. Soc., 129, 10814 (2007), Antibiotic deactivation by dizinc b-lactamase: Mechanistic insights from QM/MM and DFT studies.

276.          D. Xu, B. Jiang, D. Xie, S. C. Farantos, S. Y. Lin, and H. Guo, J. Phys. Chem. A (Wyatt Festschrift), 111, 10353 (2007), Analysis of the HO2 vibrational spectrum on an accurate ab initio potential energy surface.

277.          H. Guo, Rev. Comput. Chem., 25, 285 (2007), Recursive solutions to large eigenproblems in molecular spectroscopy and reaction dynamics.

278.          S. Y. Lin, H. Guo, P. Honvault, D. Xie, J. Phys. Chem. B, 110, 23641 (2006), Quantum dynamics of the H + O2 -> O + OH reaction on an accurate ab initio potential energy surface.

279.          S. Y. Lin, D. Xie, and H. Guo, J. Chem. Phys., 125, 091103 (2006). Revelation of non-statistical behavior in HO2 vibration by a new ab initio potential energy surface.

280.          S. Y. Lin and H. Guo, Phys. Rev. A, 74, 022703 (2006). Quantum state-to-state cross sections for atom-diatom reactions, A Chebyshev real wave packet approach.

281.          J. Wang, H. Li, B. Lou, L. Zuo, H. Guo, and W. Wang, Chem. Eur. J., 12, 4321 (2006). Enantio- and diastereoselective Michael addition reactions of unmodified aldehydes and ketones with nitroolefins catalyzed by a pyrrolidine sulfonamide.

282.          S. Y. Lin and H. Guo, J. Phys. Chem. (Light Festschrift), A110, 5305 (2006), Quantum statistical study of O + O2 isotopic exchange reactions: Cross sections and rate constants.

283.          D. Riccardi, P. Schaefer, Y. Yang, H. Yu, N. Ghosh, X. Prat-Resina, P. König, G. Li, D. Xu, H. Guo, M. Elstner and Q. Cui, J. Phys. Chem., 110, 6458 (2006), (feature article and cover) Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes.

284.          D. Xu, D. Xie, and H. Guo, J. Biol. Chem., 281, 8740 (2006). Catalytic mechanism of class B2 b-lactamase.

285.          S. Y. Lin, E. J. Rackham, and H. Guo, J. Phys. Chem. (Hase Festschrift), 110, 1534 (2006), Quantum mechanical rate constants for H + O2 ↔ O + OH and H + O2 --> HO2 reactions.

286.          X. Lu, L. Li, X. Feng, Z. Li, H. Yang, C. Wang, H. Guo, A. Galkin, O. Herzberg, P. S. Mariano, B. M. Martin and D. Dunaway-Mariano, Biochem., 45, 1162-1172 (2006) Kinetic analysis of Pseudomonas aeruginosa arginine deiminase mutants and alternate substrates provides insight into structural determinants of function.

287.          S. Y. Lin, and H. Guo, J. Chem. Phys.,124, 031101 (2006). Exact quantum dynamics of N(2D) + H2 --> NH + H reaction: Cross-sections, rate constants, and dependence on reactant rotation.

288.          J. Wu, D. Xu, X. Lu, C. Wang, H. Guo and D. Dunaway-Mariano, Biochem, 45, 102 (2006), Contributions of long-range electrostatic interactions to 4-chlorobenzoyl-CoA dehalogenase catalysis: A combined theoretical and experimental study.

289.          L. Zhang, D. Xie, D. Xu, H. Guo, J. Phys. Chem., A109 11295 (2005), Reactivity of metaphosphate and thiometaphosphate in water: a DFT study.

290.          D. Xu, Y. Zhou, D. Xie, and H. Guo, J. Med. Chem., 48, 6679 (2005), Antibiotic binding to monozinc CphA b-lactamase from Aeromonas hydrophila: quantum mechanical/molecular mechanical and density functional theory studies.

291.          Z. Zhao, E. Duesler, C. Wang, H. Guo, P. S. Mariano, J. Org. Chem., 70, 8508 (2005), Photocyclization reactions of cyclohexa- and cyclopenta-fused pyridinium salts. Factors governing regioselectivity.

292.          D. Xu and H. Guo, FEBS Lett., 579, 4249 (2005), Electrostatic influence of active-site waters on the nucleophilic aromatic substitution catalyzed by 4-chlorobenzoyl-CoA dehalogenase.

293.          S. Li, D. Xie, B. Gong, and H. Guo, Chem. Phys. Lett., 410, 264 (2005), Stability of a new class of unnatural hydrogen-bonded molecular duplexes: a computational study.

294.          D. Xu, H. Guo, Y. Liu, and D. M. York, J. Phys. Chem., B109, 13827 (2005), Theoretical studies of dissociative phosphoryl transfer in interconversion of phosphoenolpyruvate to phosphonopyruvate: solvent effects, thio effects, and implications for enzymatic reactions.

295.          J. Wang, H. Li, Y. Mei, B. Lou, D. Xu, D. Xie, H. Guo, and W. Wang, J. Org. Chem., 70, 5678 (2005) Direct, facile L-prolinamide and pyrrolidine sulfonamide organocatalyst promoted aldehyde and ketone-selenenylation reactions.

296.          C. Xu, D. Xie, D. H. Zhang, S. Y. Lin, and H. Guo, J. Chem. Phys., 122, 244305 (2005), A new ab initio potential energy surface of HO2(X2A”) and quantum studies of HO2 vibrational spectrum and rate constants for the H + O2 ↔ O + OH reactions.

297.          D. Xie, Y. Zhou, D. Xu, and H. Guo, Org. Lett., 7, 2093 (2005), Solvent effect on concertedness of transition state for hydrolysis of p-nitrophenyl acetate.

298.          H. Li, D. Xie, and H. Guo, J. Chem. Phys., 122, 144314 (2005), A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH2(11S+g).

299.          S. Y. Lin and H. Guo and S. C. Farantos, J. Chem. Phys., 122, 124308 (2005), Resonances of CH2(a1A1) and their roles in unimolecular and bimolecular reactions.

300.          D. Xie, D. Xu, L. Zhang, and H. Guo, J. Phys. Chem., B109, 5259 (2005), Theoretical studies of general base-catalyzed hydrolysis of aryl esters and implications for enzymatic reactions.

301.          S. Y. Lin and H. Guo, J. Chem. Phys., 122, 074304 (2005), Quantum statistical and wave packet studies of insertion reactions of S(1D) with H2, HD and D2.

302.          S. C. Farantos, S. Y. Lin and H. Guo, Chem. Phys. Lett., 399, 260 (2004), A regular isomerization path among chaotic vibrational states of CH2(a1A1).

303.          S. Y. Lin, H. Guo, J. Phys. Chem., A108, 10066 (2004), Case study of a prototypical elementary insertion reaction: C(1D) + H2 --> CH + H.

304.          D. Xu, Y. Wei, J. Wu, D. Dunaway-Mariano, H. Guo, Q. Cui, and J. Gao, J. Am. Chem. Soc., 126, 13649 (2004), QM/MM studies of enzyme-catalyzed dechlorination of 4-chlorobenzoyl-CoA provide insight into reaction energetics.

305.          L. Yang, W. Feng, K. Yamato, A. R. Sanford, D. Xu, H. Guo, B. Gong, J. Am. Chem. Soc. 126, 11120 (2004), Highly efficient, one-step macrocyclizations assisted by the folding and preorganization of precursor oligomers.

306.          H. Li, D. Xie, and H. Guo, J. Chem. Phys., 121, 4156 (2004), An ab initio potential energy surface and vibrational states of MgH2(11A').

307.          H. Guo, Chebyshev propagation and applications to scattering problems, in Theory of Chemical Reaction Dynamics, edited by A. Lagana and G. Lendvay, Kluwer, 2004, Dordrecht.

308.          S. Y. Lin and H. Guo, J. Chem. Phys., 121, 1285 (2004), Reactions of C(1D) with H2 and its deuterated isotopomers, a wave packet study.

309.          S. Y. Lin and H. Guo, J. Chem. Phys., 120, 9907 (2004), A wave packet based statistical approach to complex-forming reactions.

310.          D. Xu, H. Guo, J. Gao, and Q. Cui, Chem. Comm., 891 (2004), A QM/MM study of nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase.

311.          S. Y. Lin and H. Guo, J. Phys. Chem. A108, 2141 (2004), Quantum wave packet studies of the C(1D) + H2 --> CH + H reaction: integral cross-section and rate constant.

312.          H. Li, D. Xie, and H. Guo, J. Chem. Phys., 120, 4273 (2004), An ab initio potential energy surface and predissociative resonances of HArF.

313.          S. Y. Lin and H. Guo, Chem. Phys. Lett, 385, 193 (2004), Quantum integral cross-section and rate constant of the O(1D) + H2 --> OH + H reaction on a new potential energy surface.

314.          S. Y. Lin and H. Guo, J. Chem. Phys., 119, 11602 (2003), Quantum wave packet study of reactive and inelastic scattering between C(1D) and H2.

315.          D. Xu, D. Xie, and H. Guo, J. Theo. Comp. Chem., (Special Issue on Iterative Methods) 2, 639 (2003). Theoretical studies of A1A” --> X1A’ resonance emission spectra of HCN/DCN using single Lanczos propagation method.

316.          S. Y. Lin and H. Guo, J. Phys. Chem. (Kouri Festschrift), 107, 7197 (2003). Full-dimensional quantum wave packet studies of collisional vibrational relaxation of both p- and o-H2.

317.          S. Y. Lin and H. Guo, J. Chem. Phys., 119, 5876 (2003), Exact quantum mechanical calculation of rovibrational energy levels of hydrogen peroxide (HOOH).

318.          R. Chen and H. Guo, J. Chem. Phys., 119, 5762 (2003), On the convergence scaling laws of Lanczos and Chebyshev recursion methods.

319.          D. Xu, H. Guo, S. Zou and J. M. Bowman, Chem. Phys. Lett., 377, 582 (2003), A scaled ab initio potential energy surface for acetylene and vinylidene.

320.          D. Xu, R. Chen, and H. Guo, J. Chem. Phys., 118, 7273 (2003). Probing highly excited vibrational states of acetylene using a modified single Lanczos propagation method.

321.          S. Y. Lin and H. Guo, Chem. Phys., 289, 191 (2003). Full-dimensional quantum wave packet study of collision-induced vibrational relaxation between para-H2.

322.          R. Chen and H. Guo, Chem. Phys. Lett., 369, 650 (2003). Effect of spectral range on the convergence in Lanczos algorithm, a numerical study.

323.          D. Xu, G. Li, D. Xie, and H. Guo, Chem. Phys. Lett., 365, 480 (2002). Full-dimensional quantum calculations of vibrational energy levels of acetylene (HCCH) up to 13000 cm-1.

324.          D. Xu, D. Xie, and H. Guo, J. Phys. Chem., A106, 10174 (2002). Predissociation of HCN/DCN in two lowest-lying singlet excited states: Effect of Fermi resonances on spectra and dynamics.

325.          S. Y. Lin and H. Guo, J. Chem. Phys., 117, 5183 (2002). Full-dimensional quantum wave packet study of rotationally inelastic transitions in H2 + H2 collision.

326.          H. Guo, R. Chen, and D. Xie, J. Theo. Comp. Chem., 1, 173 (2002). Calculation of transition amplitudes with a single Lanczos propagation

327.          S. Li and H. Guo, J. Chem. Phys., 117, 4499 (2002). Monte Carlo wave packet study of negative ion mediated vibrationally inelastic scattering of NO from metal surface.

328.          D. Xu, D. Xie, and H. Guo, J. Chem. Phys., 116, 10626 (2002). Theoretical study of predissociation dynamics of HCN/DCN in their first absorption bands.

329.          D. Xie, S. Li, and H. Guo, J. Chem. Phys., 116, 6391 (2002). Direct calculation of cumulative reaction probabilities from Chebyshev correlation functions.

330.          C. Zhou, D. Xie, R. Chen, G. Yan, H. Guo, V. Tyng, and M. E. Kellman, Spectrochim Acta. (special issue) A58, 727 (2002), invited. Quantum calculation of highly excited vibrational energy levels of CS2(X) on a new empirical potential energy surface and semiclassical analysis of 1:2 Fermi resonance.

331.          H. Guo, J. Comp. Meth. Sci. and Eng., 1, 251 (2001), invited. Lanczos approach to molecular spectroscopy without explicit calculation of eigenfunctions.

332.          D. Xie, H. Guo, and K. A. Peterson, J. Chem. Phys. 115, 10404 (2001). Ab initio characterization of low-lying triplet potential energy surfaces and vibrational frequencies in the Wulf band of ozone.

333.          S. Li, G. Li, and H. Guo, J. Chem. Phys. 115, 9637 (2001). A single Lanczos propagation method for calculating transition amplitudes: III. S-matrix elements with a complex-symmetric Hamiltonian.

334.          G. Li and H. Guo, J. Mole. Spectrosc. 210, 90 (2001). Vibrational level spectrum of H2O(X1A’) on Partridge-Schwenke potential up to dissociation limit.

335.          G. Li and H. Guo, Chem. Phys. Lett. 347, 443 (2001). Efficient calculation of collisional resonances using doubled Chebyshev autocorrelation functions.

336.          D. Xu, D. Xie, and H. Guo, Chem. Phys. Lett. 345, 517 (2001). A new ab initio potential energy surface of HCN(11A”) and the predissociative resonances of HCN and DCN.

337.          S. Li and H. Guo, J. Chem. Phys. 115, 3330 (2001). Corrugation induced rotational excitation in photon/electron-induced desorption of ammonia: a three-dimensional quantum calculation.

338.          R. Chen, G. Ma, and H. Guo, J. Chem. Phys., 114, 4763 (2001). Six-dimensional quantum calculations of highly excited vibrational energy levels of hydrogen peroxide and its deuterated isotopomers.

339.          G. Li and H. Guo, Chem. Phys. Lett., 336, 143 (2001). Doubling of Chebyshev correlation function for calculating resonances using low-storage filter-diagonalization.

340.          R. Chen and H. Guo, J. Chem. Phys., 114, 1467 (2001). A single Lanczos propagation method for calculating transition amplitudes II. Modified QL and symmetry adaptation.

341.          D. Xie, H. Guo, O. Bludsky, and P. Nachtigall, Chem. Phys. Lett., 329, 503 (2000). Absorption and resonance emission spectra of SO2 (X1A1/ C1B2) calculated from ab initio potential energy and transition dipole moment surfaces.

342.          D. Xie, H. Guo, and K. A. Peterson, J. Chem. Phys., 112, 8387 (2000). Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone.

343.          H. Guo and G. Ma, Surf. Sci., 451, 7 (2000). Effect of vibrational relaxation on DIET: A density matrix treatment.

344.          R. Chen, G. Ma, and H. Guo, Chem. Phys. Lett., 320, 567 (2000). Full-dimensional quantum calculation of the vibrational energy levels of hydrogen peroxide (HOOH).

345.          B. Parsons, L. J. Butler, D. Xie, and H. Guo, Chem. Phys. Lett., 320, 499 (2000). A combined experimental and theoretical study of resonance emission spectra of SO2(C1B2).

346.          D. Xie, R. Chen, and H. Guo, J. Chem. Phys., 112, 5263 (2000). Comparison of Chebyshev, Faber, and Lanczos propagation-based methods for calculating resonances

347.          G. Ma and H. Guo, Chem, Phys. Lett., 317, 315 (2000). Barrier crossing in a dissipative environment: a density matrix treatment of STM-induced atom transfer dynamics.

348.          D. Xie and H. Guo, Surf. Sci. 447, 219 (2000). Dynamics of rare gas desorption from Pt(111) induced by photogenerated hot oxygen atoms.

349.          D. Xie, H. Guo, Y. Amatatsu, R. Kosloff, J. Phys. Chem., 104, 1009 (2000). Three-dimensional photodissociation dynamics of rotational state selected methyl iodide.

350.          R. Chen and H. Guo, J. Chem. Phys., 111, 9944 (1999). A single Lanczos propagation method for calculating transition amplitudes

351.          H. Guo and G. Ma, J. Chem. Phys., 111, 8595 (1999). Dissipative quantum dynamics in energy representation: photodesorption of NO from metals.

352.          D. Xie, G. Ma, and H. Guo, J. Chem. Phys., 111, 7782 (1999). Quantum calculations of highly excited vibrational spectrum of sulfur dioxide. III. Emission spectra from the C1B2 state.

353.          R. Chen, H. Guo, S. Skokov, and J. M. Bowman, J. Chem. Phys., 111, 7290 (1999). Theoretical studies of rotation induced Fermi resonances in HOCl.

354.          H. Guo, P. Saalfrank, and T. Seideman, Prog. Surf. Sci. 62, 239 (1999) (invited). Theory of photoinduced surface reactions of admolecules.

355.          R. Prosmiti, S. C. Farantos, and H. Guo, Chem. Phys. Lett., 311, 241 (1999). Assigning the transition from normal to local vibrational mode in SO2 by periodic orbits.

356.          G. Ma and H. Guo, J. Chem. Phys., 111, 4032 (1999). Quantum calculations of highly excited vibrational spectrum of sulfur dioxide. II. Normal to local mode transition and quantum stochasticity.

357.          R. Chen and H. Guo, Chem. Phys. Lett., 308, 123 (1999). A low-storage filter-diagonalization method to calculate expectation values of operators non-commutative with the Hamiltonian: vibrational assignment of HOCl

358.          D. Xie and H. Guo, Chem. Phys. Lett., 307, 109 (1999). A refined potential energy surface and the absorption spectrum of OClO(A2A2).

359.          R. Chen and H. Guo, J. Chem. Phys., 111, 464 (1999). Efficient calculation of matrix elements in low storage filter diagonalization.

360.          R. Chen and H. Guo, Comput. Phys. Comm., 119, 19 (1999). The Chebyshev propagator for quantum systems.

361.          G. Ma, R. Chen, and H. Guo, J. Chem. Phys., 110, 8408 (1999). Quantum calculations of highly excited vibrational spectrum of sulfur dioxide. I. Eigenenergies and assignments up to 15000 cm-1.

362.          H. Guo and R. Chen, J. Chem. Phys., 110, 6626 (1999). Short-time Chebyshev propagator for the Liouville-von Neumann equation.

363.          H. Guo and T. Seideman, Phys. Chem. Chem. Phys., 1, 1265 (1999). Quantum mechanical study of photodissociation of oriented ClNO(S1).

364.          R. Chen and H. Guo, J. Chem. Phys., 110, 2771 (1999). Extended symmetry-adapted discrete variable representation and accelerated evaluation of HY.

365.          H. Guo, in 'Comparisons of Classical and Quantum Dynamics', Edited by W. L. Hase, JAI Press, 1998, (invited). Classical and quantum dynamical studies of photon-induced processes on solid surfaces.

366.          R. Chen, H. Guo, L. Liu, and J. T. Muckerman, J. Chem. Phys., 109, 7128 (1998). Symmetry-adapted filter-diagonalization: Calculation of the vibrational spectrum of planar acetylene from correlation functions.

367.          R. Chen and H. Guo, Phys. Rev. E, 57, 7288 (1998). Symmetry enhanced spectral analysis via spectral method and filter-diagonalization.

368.          H. Guo, Chem. Phys. Lett, 289, 396 (1998), An efficient method to calculate resonance Raman amplitudes via polynomial propagation.

369.          F. Chen and H. Guo, Chem. Phys. Lett., 286, 205 (1998). Influence of the ground state potential on the rotational/translational correlation in photon-stimulated desorption of NO.

370.          R. Chen and H. Guo J. Chem. Phys., 108, 6068 (1998). Discrete energy representation and generalized propagation of physical systems.

371.          H. Guo, J. Chem. Phys., 108, 2466 (1998). A time-independent theory of photodissociation based on polynomial propagation.

372.          H. Guo and F. Chen, Faraday Discussions, 108, 309 (1997). Dynamics of substrate mediated photodesorption: The role of the excited state potential.

373.          J. V. Setzler, J. Bechtel, H. Guo and G. C. Schatz, J. Chem. Phys., 107, 9176 (1997). A further theoretical exploration of the surface-aligned photo-initiated H + CO2 reaction: Surface motion and temperature dependence.

374.          R. Chen and H. Guo, Chem. Phys. Lett., 279, 252 (1997). Calculation of matrix elements in filter diagonalization: A generalized method based on Fourier transform.

375.          T. Seideman and H. Guo, J. Chem. Phys., 107, 8627 (1997). Theory of desorption induced by electronic transitions II: The strong interaction regime.

376.          R. Chen and H. Guo, J. Comput. Phys., 136, 494 (1997). Determination of eigenstates via Lanczos based forward substitution and filter-diagonalization.

377.          R. Chen and H. Guo, Chem. Phys. Lett., 277, 191 (1997). Benchmark calculations of bound states of HO2 via basic Lanczos algorithm.

378.          J. V. Setzler, H. Guo, and G. C. Schatz, J. Phys. Chem., B101, 5352 (1997). Photo-initiated chemical reactions dynamics between aligned adsorbates on solid surfaces: A theoretical exploration of the H + CO2 system on LiF(001).

379.          H. Guo, J. Chem. Phys., 106, 1967 (1997). Two-dimensional wave packet studies of photon-stimulated desorption of NO from a metal surface induced by single and multiple electronic excitations.

380.          H. Guo and L. Liu, Surf. Sci., 372, 337 (1997). Perturbative treatments of photo-stimulated desorption and dissociation on metal surfaces induced by single and multiple electronic transitions.

381.          H. Guo and L. Liu, Int. J. Quantum Chem., Quantum Chem. Symp. 30, 267 (1996). Hybrid quantum/classical studies of photodissociation and recombination of I2(A) in rare gas matrices: a linear chain model.

382.          R. Chen and H. Guo, Chem. Phys. Lett., 261, 605(1996). Extraction of resonances with Hermitian Hamiltonian: collinear H + H2 scattering.

383.          R. Chen and H. Guo, J. Chem. Phys., 105, 3569 (1996). Evolution of quantum system in order domain of Chebychev operator.

384.          R. Chen and H. Guo, J. Chem. Phys., 105, 1311 (1996). A general and efficient filter-diagonalization method without time propagation.

385.          L. Liu, H. Guo and T. Seideman, J. Chem. Phys., 104, 8757 (1996). A coherent transition model for photodesorption from metals: NH3/Cu.

386.          R. Chen and H. Guo, Chem. Phys. Lett., 252, 201 (1996). An accurate spectral method with arbitrarily large time step sizes.

387.          L. Liu and H. Guo, Chem. Phys. (Special Issue on Surface Dynamics), 205, 179, (1996). Theoretical study on vibrational excitation of ammonia scattered from Cu.

388.          L. L. Liu and H. Guo, J. Chem. Phys., 104, 528 (1996). Validity of the hybrid quantum/classical approach in photodissociation/recombination of I2 in rare gas matrices.

389.          H. Guo and T. Seideman, J. Chem. Phys., 103, 9062 (1995). Quantum mechanical studies of photodesorption of ammonia from a metal surface: isotope effect, final state distributions and desorption mechanisms.

390.          L. Liu and H. Guo, J. Chem. Phys., 103, 7851 (1995). A linear chain hybrid quantum/classical model for the photodissociation and recombination of I2(A) in rare gas matrices.

391.          H. Guo and T. Seideman, SPIE Proceedings, 2547, 411 (1995). Quantum and classical photodissociation of HCl+ adsorbed on MgO(001).

392.          J.-Y. Fang and H. Guo, J. Mole. Struct. (THEOCHEM) (Murrell special issue, invited), 341, 201 (1995). Quantum dynamics within the multiconfiguration time-dependent Hartree approximation.

393.          J. V. Setzler, Z.-H. Huang and H. Guo, J. Chem. Phys., 103, 4300 (1995). Theoretical modeling of photodissociation dynamics of CH3I on MgO(001)

394.          T. Seideman and H. Guo, J. Chem. Phys., 103, 2745 (1995). Photodissociation of HCl+/MgO(001): the static and dynamic effects of the surface.

395.          H. Guo, Chem. Phys. Lett., 240, 393 (1995). Wave packet dynamics of photon and electron-stimulated desorption of ammonia from surfaces.

396.          H. Guo and J. Setzler, Heterogeneous Chem. Rev. (invited), 2, 17 (1995). Photodissociation dynamics of adsorbed molecules on insulator surfaces.

397.          L. Liu and H. Guo, Chem. Phys. Lett., 237, 299 (1995). Quantum/classical hybrid dynamics of I2(A) photodissociation and recombination dynamics in matrix Ar, linear chain model.

398.          J.-Y. Fang and H. Guo, Chem. Phys. Lett., 235, 341 (1995). Four-dimensional quantum study of photodissociation of adsorbed CH3I.

399.          L. Liu, J.-Y. Fang and H. Guo, J. Chem. Phys., 102, 2404 (1995). How many configurations are needed in a time-dependent Hartree treatment of the photodissociation of ICN ?

400.          J.-Y. Fang and H. Guo, J. Chem. Phys., 102, 1944 (1995). Multiconfiguration time-dependent Hartree studies of the Cl2Ne vibrational predissociation dynamics.

401.          J.-Y. Fang and H. Guo, J. Chem. Phys., 101, 5831 (1994). Multiconfiguration time-dependent Hartree studies on the CH3I/MgO photodissociation dynamics.

402.          J.-Y. Fang and H. Guo, J. Chem. Phys., 101, 1231 (1994). Exact quantum and time-dependent Hartree studies of the HBr/LiF(001) photodissociation dynamics.

403.          H. Guo and A. H. Zewail, Can. J. Chem. (Polanyi Special Issue), 72, 947 (1994). Femtosecond real-time probe of reactions. XIV. Rydberg states of methyl iodide

404.          H. Guo, L. Liu and K.-Q. Lao, Chem. Phys. Lett., 218, 212 (1994). Non-perturbative time-dependent quantal dynamics of superexchange in electron transfer processes.

405.          M. H. M. Janssen, M. Dantus, H. Guo and A. H. Zewail, Chem. Phys. Lett., 214, 281 (1993). Femtosecond reaction dynamics of Rydberg states: methyl iodide.

406.          H. Guo, The Spectrum (BGSU Photochemical Center), 6, 9 (1993). Photodissociation of adsorbed molecules.

407.          H. Guo, J. Chem. Phys., 99, 1685 (1993). The effect of non-adiabatic coupling in the predissociation dynamics of IBr.

408.          Z.-H. Huang and H. Guo, J. Chem. Phys., 98, 7412 (1993). The orientation of adsorbed methyl halides on a LiF(001) surface: a Monte Carlo study.

409.          Z.-H. Huang and H. Guo, Surf. Sci., 286, 182 (1993). A novel method for simulating atoms and molecules interacting with ionic surfaces.

410.          H. Guo, J. Phys. Chem., 97, 2602 (1993). Time-dependent quantum dynamical study of the photodissociation of HOCl.

411.          Z.-H. Huang and H. Guo, J. Chem. Phys., 98, 3395 (1993). Theoretical modeling of photodissociation dynamics of CH3I on LiF (001).

412.          H. Guo and G. C. Schatz, J. Chem. Phys., 97, 7853 (1992). Comment on: Time-dependent Hartree approximation applied to the photodissociation of ICN.

413.          Z.-H. Huang and H. Guo, J. Chem. Phys., 97, 2110 (1992). Dynamical simulations of the photodissociation of CH3Br on a LiF (001) surface.

414.          H. Guo, Chem. Phys. Lett., 193, 527 (1992). Femtosecond dynamics of a predissociative Rydberg state of methyl iodide.

415.          Z.-H. Huang and H. Guo, J. Chem. Phys., 96, 8564 (1992). Simulation of photodissociation dynamics of HBr adsorbed on a LiF (001) surface.

416.          H. Guo, J. Chem. Phys., 96, 6629 (1992). Three-dimensional photodissociation dynamics of methyl iodide.

417.          H. Guo, J. Chem. Phys., 96, 2731 (1992). A wave-packet study on non-adiabatic transition dynamics in photodissociation: the importance of parent bending motion.

418.          H. Guo, Chem. Phys. Lett., 187, 360 (1991). A three-dimensional wavepacket study on photodissociation dynamics of methyl iodide.

419.          H. Guo and G. C. Schatz, Chem. Phys. Lett., 184, 245 (1991). A mechanism for the quenching of I* in photodissociation of methyl iodide adsorbed on a MgO surface.

420.          H. Guo, K.-Q. Lao, G. C. Schatz and A. D. Hammerich, J. Chem. Phys., 94, 6562 (1991). Quantum nonadiabatic effects in the photodissociation of vibrationally excited CH3I.

421.          H. Guo and G. C. Schatz, J. Phys. Chem., 95, 3091 (1991). Polarized resonance Raman spectrum as a probe of nonadiabatic transitions in photodissociation: a theoretical treatment.

422.          H. Guo and G. C. Schatz, J. Chem. Phys., 94, 379 (1991) A reduced dimension quantum wave packet study of photodissociation dynamics of diatomic molecules on surfaces.

423.          H. Guo and G. C. Schatz, J. Chem. Phys., 93, 393 (1990). Time-dependent dynamics of methyl iodide photodissociation in the first continuum.

424.          H. Guo and G. C. Schatz, J. Chem. Phys., 92, 1634 (1990). Non-adiabatic effects in photodissociation dynamics: a quantum mechanical study of ICN photodissociation in the A continuum.

425.          S. Zhu, H. Zhao, H. Guo, J. Zhang, J. Mol. Sci. 6, 86 (1990), Study on configuration of meso-tetra-substituted phenyl porphyrin by EHMO method and four circular X-ray diffraction on single crystal.

426.          H. Guo, Mole. Phys., 68, 249 (1989). The B-state photodissociation of water, a classical trajectory study.

427.          H. Guo, D.Phil. Thesis, Sussex University, 1988. Classical trajectory studies on the dynamics of chemical reaction and photodissociation.

428.          H. Guo and J. N. Murrell, Mole. Phys., 65, 821 (1988). Dynamics of the A-state photodissociation of H2O at 193 nm.

429.          H. Guo and J. N. Murrell, J. Chem. Soc. Faraday II, 84, 949 (1988). A classical trajectory study of the A-state photodissociation of the water molecule.

430.          J. P. Braga, H. Guo, J. N. Murrell and L. J. Dunne, Mole. Phys., 65, 909 (1988). A comparative study of quantum mechanical and classical trajectory calculations for an A+BC collinear non-adiabatic collision.

431.          L. J. Dunne, H. Guo and J. N. Murrell, Mole. Phys., 62, 283 (1987). The role of the B-X conical intersection in the photodissociation of water.

432.          J. N. Murrell and H. Guo, J. Chem. Soc. Faraday II, 83, 683 (1987). Potential energy functions for the ground states of CO2, CS2 and OCS, and dynamical calculations on the reaction O + CS → S + CO.

433.          H. Guo, A. M. Tian and G. S. Yan, J. Mole. Struct. (THEOCHEM) (Herzberg special issue), 34, 105 (1987). Non-empirical calculations of the spin-orbit constants for some diatomic molecules.