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Book Chapters:

1. Song, X., Ge, Q. & Yen, S. C., “An ab-initio study of mechanical behavior for (AlO)n Nanorods”, in “Nanomechanics of Materials and Structures”, (eds. Chuang, T.-J.; Andersen, P.M.; Wu, M.-K. & Hsieh, S.), (Springer Science, the Netherlands, 2006), 23-32, ISBN: 1402039506.

2. Ge, Q., Kose, R. & King, D. A. “Adsorption Energetics and Bonding from Femtomole Calorimetry and from First Principles Theory” in “Advance in Catalysis: Impact of Surface Science on Catalysis”, Vol. 45, (eds. Gates, B. C. & Knozinger, H.) 207-259 (Academic Press Inc, San Diego, 2000), ISBN: 0120078457; 0122772512.

Journal Publications:     

    2009

  1. Pan, Y.; Liu, C.-j.; Wiltowski, T. & Ge Q. CO2 adsorption and activation over γ-Al2O3-supported transition metal dimers: A density functional study, Catalysis Today, in press, DOI:10.1016/j.cattod.2009.05.005.    
  2. Lin, C; Xu, T.; Yu, J.; Ge, Q. & Xiao, Z. Hydrogen Spillover Enhanced Hydriding Kinetics of Palladium-Doped Lithium Nitride to Lithium Imide, J. Phys. Chem. C. 113, 8513 (2009), DOI: 10.1021/jp901598b.
  3. Mei, D.; Ge Q.; Szanyi, Y. & Peden C. H. F. A First-principles Analysis of NOx Adsorption on Anhydrous γ-Al2O3 Surfaces, J. Phys. Chem. C. 113, 7779 (2009), DOI: 10.1021/jp8103563.
  4. Mei, D.; Ge Q.; Kwak; J. H., Kim, D. H.; Verrier, C.; Szanyi, Y. & Peden C. H. F., Characterization of surface and bulk nitrates of γ-Al2O3-supported alkaline earth oxides using density functional theory, PCCP, 11, 3380 (2009), DOI: 10.1039/b819347a.
  5. Aouadi, S.M.; Paudel, Y.; Simonson, J.; Ge, Q.; Kohli, P.; Muratore, C. & Voevodin, A.A. Tribological Investigation of Adaptive Mo2N/MoS2/Ag Coatings with High Sulfur Content, Surface and Coatings Technology, 203, 1304 (2009), DOI: 10.1016/j.surfcoat.2008.10.040.
  6. Liu, J., Han, Y. & Ge, Q. Effect of Doped Transition Metal on Reversible Hydrogen Release/Uptake from NaAlH4, Chem. Eur. J., 15, 1685, (2009), DOI:10.1002/chem.200801045.

    2008

  1. Mei, D., Ge Q., Kwak, J. H., Kim, D. H., Szanyi, Y. & Peden C. H. F. Adsorption and Formation of BaO Overlayers on γ-Al2O3 Surfaces, J. Phys. Chem. C. 112, 18050 (2008), DOI: 10.1021/jp806212z.
  2. Pan, Y., Liu, C.-j. & Ge Q. Adsorption and Protonation of CO2 on Partially Hydroxylated γ-Al2O3 Surfaces: A Density Functional Theory Study, Langmuir, 24, 12410 (2008), DOI: 10.1021/la802295x.
  3. Cheng, L. & Ge, Q. Effect of BaO Morphology on NOx Abatement: NO2 Interaction with Unsupported and γ-Al2O3-Supported BaO, J. Phys. Chem. C. 112, 16924 (2008), DOI: 10.1021/jp806884c.
  4. Zhang, Z., Rousseau, R., Gong, J., Li, S.-C., Kay, B., Ge, Q., & Dohnalek, Z., Vacancy-assisted diffusion of alkoxy species on rutile TiO2(110), Phys. Rev. Lett., 101, 156103 (2008), DOI: 10.1103/PhysRevLett.101.156103.
  5. Mei, D., Deskins, N. A., Dupuis, M. & Ge, Q. Density Functional Theory Study of Methanol Decomposition on the CeO2(110) Surface, J. Phys. Chem. C. 112, 4257 (2008), DOI:10.1021/jp710484b.

    2007

  1. Han, Y., C.-j. Liu & Ge, Q. Effect of Surface Oxygen Vacancy on Pt Cluster Adsorption and Growth on the Defective Anatase TiO2(101) Surface, J. Phys. Chem. C. 111, 16397 (2007), DOI:10.1021/jp075602k.

  2. Zhang, Z., Ge, Q., Li, S.-C., Kay, B. D., White, J. M. & Dohnálek, Z. Imaging Intrinsic Diffusion of Bridge-Bonded Oxygen Vacancies on TiO2(110), Phys. Rev. Lett. 99, 126105 (2007), DOI:10.1103/PhysRevLett.99.126105.

  3. Liu, J. & Ge. Q. A first-principles study of Sc-doped NaAlH4 for reversible hydrogen storage, J. Alloys Compd. 446-447, 267-270 (2007) ,  DOI:10.1016/j.jallcom.2007.01.052.

  4. Mei, D., Deskins, N. A., Dupuis, M. & Ge, Q. Methanol Adsorption on the Clean CeO2(111) Surface: A Density Functional Theory Study, J. Phys. Chem. C. 111, 10514-10522 (2007), DOI: 10.1021/jp072181y.

  5. Cheng, L. & Ge, Q. Effect of γ-Al2O3 substrate on NO2 interaction with supported BaO clusters, Surf. Sci. Lett. 601, L65-L68 (2007), DOI:10.1016/j.susc.2007.04.112.

  6. Mayer, R., Ge, Q., Lochmeyer, J., Yeasts, R., Lemanski, M., Reinalda, D. & Neurock, M. An ab initio analysis of adsorption and diffusion of silver atoms on alumina surfaces, Surf. Sci. 601, 134-145 (2007), DOI:10.1016/j.susc.2006.09.028.

    2006

  1. Liu, J. & Ge. Q., A First-Principles Analysis of Hydrogen Interaction in Ti-doped NaAlH4 Surfaces: Structure and Energetics, J. Phys. Chem. B. 110, 25863-25868 (2006), DOI: 10.1021/jp065527y.

  2. Ge, Q. & Neurock, M. The adsorption and activation of CO over flat and stepped Co surfaces: A first principles analysis, J. Phys. Chem. B. 110, 15368-15380 (2006), DOI: 10.1021/jp060477i.

  3. Song X., Ge, Q., Yen, S.C., Ching, H.-K. A First Principles Study of Ultra Thin (AlO)n Nanorods: Mechanical Behavior under Tension and Compression, Proceedings of IMechE, Part N: J. Nanoeng. & Nanosys., 219 123–130 (2006), DOI: 10.1243/17403499JNN41.

  4. Liu, J. & Ge, Q. A precursor state for formation of TiAl3 complex in reversible hydrogen desorption/adsorption from Ti-doped NaAlH4, Chem. Comm. 2006, 1822-1824 (2006), DOI: 10.1039/b600679e.

  5. Han, Y., Liu, C.-J. & Ge, Q. Interaction of Pt clusters with anatase TiO2(101) surface: A first principles study, J. Phys. Chem. B. 110, 7463 (2006), DOI: 10.1021/jp0608574.

  6. Aouadi, S.M., Basnyat, P., Zhang, Y., Ge, Q. & Filip, P. Grain boundary sliding mechanisms in ZrN-Ag, ZrN-Au, and ZrN-Pd nanocomposite films, Appl. Phys. Lett. 88, 021902 (2006), DOI:10.1063/1.2164391.

  7. Ge, Q., Song, C. & Wang, L. A density functional theory study of CO adsorption on Pt-Au nanoparticles, Comput. Mater. Sci. 35, 247 (2006), DOI:10.1016/j.commatsci.2005.05.003.

2005

  1. Song, C., Ge Q. & Wang L. DFT studies of Pt/Au bimetallic clusters and their interactions with CO molecule, J. Phys. Chem. B 109, 22341-22350 (2005), DOI: 10.1021/jp0546709.

  2. Aouadi, S. M., Shreeman, P. K., Ge, Q., Xu, J. & Mishra, S. R. Correlation between interfacial electronic structure and mechanical properties of ZrN-Me (Me = Ag, Au, or Pd) nanocomposite films, Appl. Phys. Lett. 87, 041902–1-3 (2005), DOI:10.1063/1.2001141.

2004

  1. Tai, J., Ge, Q., Davis, R. J. & Neurock, M. Adsorption of CO2 on model surfaces of cesium oxides determined from first pinciples. J. Phys. Chem. B. 108, 16798-16804 (2004), DOI: 10.1021/jp048933v.

  2. Ge, Q. Structure and energetics of LiBH4 and its surfaces: A first principles study. J. Phys. Chem. A. 108, 8682-8690 (2004), DOI: 10.1021/jp048829d.

  3. Ge, Q. & Neurock, M. Structure dependence of NO adsorption and dissociation on platinum surfaces. J. Am. Chem. Soc. 126, 1551-1559 (2004), DOI: 10.1021/ja036575o.

  4. Mei, D. H., Ge, Q., Neurock, M., Kieken, L. & Lerou, J. First-principles-based kinetic Monte Carlo simulation of nitric oxide decomposition over Pt and Rh surfaces under lean-burn conditions. Mol. Phys. 102, 361-369 (2004), DOI: 10.1080/00268970410001668471.

2003

  1. Zhang, W. Q., Ge, Q. & Wang, L. Structure effects on the energetic, electronic, and magnetic properties of palladium nanoparticles. J. Chem. Phys. 118, 5793-5801 (2003), doi:10.1063/1.1557179.

  2. Cao, Y. P., Ge, Q., Dyer, D. J. & Wang, L. Steric effects on the adsorption of alkylthiolate self-assembled monolayers on Au (111). J. Phys. Chem. B 107, 3803-3807 (2003), DOI: 10.1021/jp021989+.

2002 and earlier

  1. Wang, L. & Ge, Q. Studies of rhodium nanoparticles using the first principles density functional theory calculations. Chem. Phys. Lett. 366, 368-376 (2002).

  2. Titmuss, S., Johnson, K., Ge, Q. & King, D. A. Structure, bonding, and anharmonic librational motion of CO on Ir{100}. J. Chem. Phys. 116, 8097-8105 (2002).

  3. Ge, Q., Neurock, M., Wright, H. A. & Srinivasan, N. A first principles study of carbon-carbon coupling over the {0001} surfaces of Co and Ru. J. Phys. Chem. B 106, 2826-2829 (2002).

  4. Ge, Q. & Neurock, M. Correlation of adsorption energy with surface structure: ethylene adsorption on Pd surfaces. Chem. Phys. Lett. 358, 377-382 (2002).

  5. Ciobica, I. M., Kramer, G. J., Ge, Q., Neurock, M. & van Santen, R. A. Mechanisms for chain growth in Fischer-Tropsch synthesis over Ru(0001). J. Catal. 212, 136-144 (2002).

  6. Watson, D. T. P., Ge, Q. & King, D. A. Facile H-D exchange in adsorbed methylidyne on Pt{110}-(1x2) and deuteration to gaseous methane. J. Chem. Phys. 115, 11306-11316 (2001).

  7. Johnson, K., Ge, Q., Sauerhammer, B., Titmuss, S. & King, D. A. The structure of carbon adsorbed on Ir{100}: LEED I-V analysis and benchmarking of DFT. Surf. Sci. 478, 49-56 (2001).

  8. Jenkins, S. J., Ge, Q. & King, D. A. Covalent origin of adsorbate-induced demagnetization at ferromagnetic surfaces. Phys. Rev. B 64, 012413 (2001).

  9. Ge, Q. & King, D. A. Response to "Comment on 'Surface diffusion potential energy surfaces from first principles"' J. Chem. Phys. 114, 1051 (2001). J. Chem. Phys. 114, 1053-1054 (2001).

  10. Ge, Q., Desai, S., Neurock, M. & Kourtakis, K. CO adsorption on Pt-Ru surface alloys and on the surface of Pt- Ru bulk alloy. J. Phys. Chem. B 105, 9533-9536 (2001).

  11. Johnson, K., Ge, Q., Titmuss, S. & King, D. A. Unusual bridged site for adsorbed oxygen adatoms: Theory and experiment for Ir{100}-(1x2)-O. J. Chem. Phys. 112, 10460-10466 (2000).

  12. Ge, Q., Jenkins, S. J. & King, D. A. Localisation of adsorbate-induced demagnetisation: CO chemisorbed on Ni{110}. Chem. Phys. Lett. 327, 125-130 (2000).

  13. Ge, Q. & King, D. A. The chemisorption and dissociation of ethylene on Pt{111} from first principles. J. Chem. Phys. 110, 4699-4702 (1999).

  14. Ge, Q., Brown, W. A., Sharma, R. K. & King, D. A. NO monomer and (NO)x polymeric chain chemisorption on Pt{110}: Structure and energetics. J. Chem. Phys. 110, 12082-12088 (1999).

  15. Ge, Q. & King, D. A. Surface diffusion potential energy surfaces from first principles: CO chemisorbed on Pt{110}. J. Chem. Phys. 111, 9461-9464 (1999).

  16. Brown, W. A., Ge, Q., Sharma, R. K. & King, D. A. Lateral potential energy surfaces for molecular chemisorption on metals from experiment and theory: NO on Pt{110}-(1x2). Chem. Phys. Lett. 299, 253-259 (1999).

  17. Brown, W. A., Sharma, R. K., Ge, Q. & King, D. A. Multilayer influences on the monolayer structure for NO on Pt{110}-(1x2). Phys. Chem. Chem. Phys. 1, 1995-2000 (1999).

  18. Zhou, W. Z., Thomas, J. M., Shephard, D. S., Johnson, B. F. G., Ozkaya, D. Maschmeyer, T., Bell, R. G. & Ge, Q. Ordering of ruthenium cluster carbonyls in mesoporous silica. Science 280, 705-708 (1998).

  19. Zhou, W. Z., Hunter, H. M. A., Wright, P. A., Ge, Q. & Thomas, J. M. Imaging the pore structure and polytypic intergrowths in mesoporous silica. J. Phys. Chem. B 102, 6933-6936 (1998).

  20. Papageorgopoulos, D. C., Ge, Q. & King, D. A. Kinetics of ethylene conversion to ethylidyne on Rh{111} from laser-induced thermal desorption. Surf. Sci. 397, 13-22 (1998).

  21. Ge, Q. & King, D. A. Energetics, geometry and spin density of NO chemisorbed on Pt{111}. Chem. Phys. Lett. 285, 15-20 (1998).

  22. Ge, Q., King, D. A., Marzari, N. & Payne, M. C. First principles calculation of the energy and structure of two solid surface phases on Ir{100}. Surf. Sci. 418, 529-535 (1998).

  23. Ali, T., Klotzer, B., Walker, A. V., Ge, Q. & King, D. A. Surface kinetics of a nonlinear oxygen-induced (1x5)->(1x1) phase transition on Ir{100}. J. Chem. Phys. 109, 9967-9976 (1998).

  24. Pasteur, A. T., DixonWarren, S. J., Ge, Q. & King, D. A. Dynamics of hydrogen dissociation on Pt{100}: Steering, screening and thermal roughening effects. J. Chem. Phys. 106, 8896-8904 (1997).

  25. Papageorgopoulos, D. C., Ge, Q., Nimmo, S. & King, D. A. Thermal conversion of chemisorbed acetylene to vinylidene and hydrogenation to ethylidyne on Rh{111}: A laser induced desorption study. J. Phys. Chem. B 101, 1999-2005 (1997).

  26. Ge, Q., Hu, P., King, D. A., Lee, M.-H., White, J. A. & Payne, M. C. Site symmetry dependence of repulsive interactions between chemisorbed oxygen atoms on Pt{100}-(1x1). J. Chem. Phys. 106, 1210-1215 (1997).

  27. Nerlov, J., Ge, Q. & Møller, P. J. Resonant photoemission from TiO2(110) surfaces: Implications on surface bonding and hybridization. Surf. Sci. 348, 28-38 (1996).

  28. Papageorgopoulos, D. C., Ge, Q. & King, D. A. Synchronous thermal-desorption and decomposition of ethanol on Rh(111). J. Phys. Chem. 99, 17645-17649 (1995).

  29. Hoogers, G., Papageorgopoulos, D. C., Ge, Q. & King, D. A. Self-acceleration in the decomposition of acetic-acid on Rh(111) - a combined TPD and laser-induced desorption study. Surf. Sci. 340, 23-35 (1995).

  30. Ge, Q. & Møller, P. J. A study of Cu growth on an yttria-stabilized ZrO2(100) surface. Thin Solid Films 254, 10-15 (1995).

  31. Wang, L. C., Ge, Q. & Billing, G. D. Molecular-dynamics study of H2 diffusion on a Cu(111) surface. Surf. Sci. 301, 353-363 (1994).

  32. Wang, L. C., Ge, Q. & Billing, G. D. Study of the surface-diffusion of CO on Pt(111) by MD simulation. Surf. Sci. 304, L413-L419 (1994).

  33. Ge, Q. & Møller, P. J. CO adsorption on clean and atomic-layer-Cu-covered ZnO(10(1)over-bar-0) Surfaces. Appl. Surf. Sci. 82-3, 305-309 (1994).

  34. Ge, Q., Li, S. & Liao, H. Diffusion and kinetics of benzene hydrogenation over porous Ni/ g-Al2O3 catalyst. Chinese J.  Chem. Eng. 1, 213-222 (1993).

  35. Ge, Q., Li, S. & Liao, H. Surface fractal structure of g-Al2O3. Huagong Xuebao (Chinese Edition) 44, 246-249 (1993).

  36. Ge, Q., Wang, L. & Billing, G. D. Inelastic-scattering and chemisorption of CO on a Cu(111) surface. Surf. Sci. 277, 237-245 (1992).

  37. Ge, Q.R., Xie, Z., Kang, X. & Ge, Q. Reaction models of highly reactive powders. Huagong Xuebao (Chinese Edition) 41, 138-146 (1990).