Publication List of H. Guo

1.            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.

 

2.            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).

 

3.            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.

 

4.            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.

 

5.            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.

 

6.            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.

 

7.            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.

 

8.            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 à OH + H2.

 

9.            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.

10.              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)

11.              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.

12.              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-.

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

14.              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.

15.              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.

16.              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.

17.              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’).

18.              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.

19.              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.

20.              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.

21.              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.

22.              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.

23.              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.

1.                  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.

2.                  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)

3.                  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.

4.                  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.

5.                  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.

6.                  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.

7.                  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.

8.                  G. 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.

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

10.              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.

11.              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.

12.              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 () and excited () electronic states of HGeBr and the absorption and emission spectra of HGeBr/DGeBr.

13.              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.

14.              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.

15.              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.

16.              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() + H2(, ) → OH(,) + H() reaction.

17.              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.

18.              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.

19.              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.

20.              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 à OH + H reaction.

21.              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.

22.              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

23.              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.

24.              D. 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.

25.              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.

26.              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.

27.              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.

28.              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.

29.              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.

30.              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.

31.              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.

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

33.              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.

34.              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.

35.              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.

36.              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.

37.              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.

38.              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.

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

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

41.              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.

42.              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.

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

44.              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.

45.              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.

46.              C. 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.

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

48.              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.

49.              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.

50.              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.

51.              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.

52.              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.

53.              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.

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

55.              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.

56.              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.

57.              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.

58.              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.

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

60.              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.

61.              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.

62.              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.

63.              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.

64.              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.

65.              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.

66.              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.

67.              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.

68.              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).

69.              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.

70.              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.

71.              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.

72.              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).

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

74.              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.

75.              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.

76.              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').

77.              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.

78.              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.

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

80.              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.

81.              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.

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

83.              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.

84.              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.

85.              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.

86.              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.

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

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

89.              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.

90.              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.

91.              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.

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

93.              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.

94.              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.

95.              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.

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

97.              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.

98.              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.

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

100.          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.

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

102.          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.

103.          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.

104.          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.

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

106.          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.

107.          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.

108.          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.

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

110.          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.

111.          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.

112.          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.

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

114.          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).

115.          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).

116.          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

117.          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.

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

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

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

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

122.          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.

123.          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.

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

125.          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.

126.          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.

127.          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

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

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

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

131.          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.

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

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

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

135.          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.

136.          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.

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

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

139.          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.

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

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

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

143.          J. 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.

144.          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.

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

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

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

148.          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).

149.          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.

150.          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.

151.          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.

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

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

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

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

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

157.          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.

158.          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.

159.          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.

160.          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.

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

162.          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.

163.          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)

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

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

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

167.          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.

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

169.          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 ?

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

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

172.          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.

173.          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

174.          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.

175.          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.

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

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

178.          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.

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

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

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

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

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

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

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

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

187.          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.

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

189.          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.

190.          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.

191.          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.

192.          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.

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

194.          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.

195.          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.

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

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

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

199.          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.

200.          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.

201.          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.

202.          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.

203.          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.