Publications

90. D. Dubbeldam, C.J. Galvin, K.S. Walton, D.E. Ellis, R.Q. Snurr, "Separation and molecular-level segregation of complex alkane mixtures using metal-organic frameworks," J. Am. Chem. Soc., in press.

89. X. Bao, L.J. Broadbelt, R.Q. Snurr, "A computational study of enantioselective adsorption in a homochiral metal-organic framework," Molec. Simulation, submitted.

88. Y.-S. Bae, O.K. Farha, A.M. Spokoyny, C.A. Mirkin, J.T. Hupp, R.Q. Snurr, "Carborane-based metal-organic frameworks as highly selective sorbents for CO2 over methane," Chem. Commun., in press.

87. X.-M. Bae, B. Shah, L.M. Keer, Q.J. Wang, R.Q. Snurr, "Particle dynamics simulations of a piston-based particle damper," Powder Technology, in press.

86. P. Ryan, L.J. Broadbelt, R.Q. Snurr, "Is catenation beneficial for hydrogen storage in metal-organic frameworks?" Chem. Commun., in press.

85. Y.-S. Bae, K.L. Mulfort, H. Frost, P. Ryan, S. Punnathanam, L.J. Broadbelt, J.T. Hupp, R.Q. Snurr, "Separation of CO2 from CH4 using mixed-ligand metal-organic frameworks," Langmuir, in press.

84. P. Dalach, H. Frost, R.Q. Snurr, D.E. Ellis, "Enhanced hydrogen uptake and the electronic structure of lithium-doped metal-organic frameworks," J. Phys. Chem. C 112, 9278-9284 (2008).

83. S.E. Albo, R.Q. Snurr, L.J. Broadbelt, "Designing nanostructured membranes for oxidative dehydrogenation of alkanes using kinetic modeling," Ind. Eng. Chem. Res., in press.

82. B.L. Severson, L.M. Keer, J.M. Ottino, R.Q. Snurr, "Mechanical damping using adhesive micro or nano powders," Powder Technology, submitted.

81. M. Murthi, L.D. Shea, R.Q. Snurr, "Numerical problems and agent-based models for a mass transfer course," Chemical Engineering Education, in press.

80. A. Martini, A. Roxin, R.Q. Snurr, Q. Wang, S. Lichter, "Molecular mechanisms of liquid slip," J. Fluid Mech. 600, 257-269 (2008).

79. C.-Y. Sung, L.J. Broadbelt, R.Q. Snurr, "A DFT study of adsorption of intermediates in the NOx reduction pathway over BaNaY zeolites," Catalysis Today 136 64-75 (2008).

78. K.S. Walton, A.R Millward, D. Dubbeldam, H. Frost, J.J. Low, O.M. Yaghi, R.Q. Snurr, "Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks," J. Am. Chem. Soc. 130, 406-407 (2008).

77. H. Frost, R.Q. Snurr, "Design requirements for metal-organic frameworks as hydrogen storage materials," J. Phys. Chem. C 111 18794-18803 (2007).

76. C.E. Ramachandran, H. Du, Y.J. Kim, M.C. Kung, R.Q. Snurr, L.J. Broadbelt, "Solvent effects in the epoxidation reaction of 1-hexene with titanium silicalite-1 catalyst," J. Catal. 253 148-158 (2008).

75. M.C. Curet-Arana, G.A. Emberger, L.J. Broadbelt, R.Q. Snurr, "Quantum chemical determination of stable intermediates for alkene epoxidation with Mn-porphyrin catalysts," J. Molec. Catal. A 285 120-127 (2008). Link to Article

74. T. Düren, F. Millange, G. Ferey, K.S. Walton, R.Q. Snurr, "Calculating geometric surface areas as a characterization tool for metal-organic frameworks," J. Phys. Chem. C 111, 15350-15356 (2007).

73. B.L. Severson, R.Q. Snurr, J.M. Ottino, "Granular mixtures: analogy with chemical solution thermodynamics," J. Chem. Phys. 127, 174902 (2007).

72. S.M.P. Lucena, R.Q. Snurr, C.L. Cavalcante Jr., "Monte Carlo and energy minimization studies of binary xylene adsorption in AEL and AFI networks," Adsorption 13, 477-484 (2007).

71. D. Dubbeldam, H. Frost, K.S. Walton, R.Q. Snurr, "Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1," Fluid Phase Equilibria 261 152-161 (2007). Link to Article

70. S.M.P. Lucena, R.Q. Snurr, C.L. Cavalcante Jr., "Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization," Micropor. Mesopor. Materials 111 89-96 (2008).

69. S.E. Albo, L.J. Broadbelt, R.Q. Snurr, "Transmission probabilities and particle-wall contact for Knudsen diffusion in pores of variable diameter," Chem. Eng. Sci. 62, 6843-6850 (2007). Link to Article

68. K.S. Walton, R.Q. Snurr, "Applicability of the BET method for determining surface areas of microporous metal-organic frameworks," J. Am. Chem. Soc. 129, 8552-8556 (2007).

67. D. Dubbeldam, K.S. Walton, D.E. Ellis, R.Q. Snurr, "Exceptional negative thermal expansion in metal-organic frameworks," Angew. Chem. Intl. Ed. 46, 4496-4499 (2007) .

66. S. Lichter, A. Martini, R.Q. Snurr, Q. Wang, "Liquid slip as a rate process," Phys. Rev. Lett. 98, 226001 (2007).

65. B.L. Severson, R.Q. Snurr, "Monte Carlo simulation of n-alkane adsorption isotherms in carbon slit pores," J. Chem. Phys. 126, 134708 (2007).

64. I. Daems, G.V. Baron, S. Punnathanam, R.Q. Snurr, J.F.M. Denayer, "Molecular cage nestling in the liquid-phase adsorption of n-alkanes in 5A zeolite," J. Phys. Chem. C 111, 2191-2197 (2007).

63. J.L. O'Donnell, X. Zuo, A.J. Goshe, L. Sarkisov, R.Q. Snurr, J.T. Hupp, D.M. Tiede, "Solution-phase structural characterization of supramolecular assemblies by high-angle molecular diffraction," J. Am. Chem. Soc. 129, 1578-1585 (2007).

62. P. Bräuer, A. Brzank, L.A. Clark, R.Q. Snurr, J. Kärger, "Guest-specific diffusion anisotropy in nanoporous materials: molecular dynamics and dynamic Monte Carlo simulations, Adsorption 12, 417-422 (2006). (Invited)

61. D. Dubbeldam, R.Q. Snurr, "Recent developments in the molecular modeling of diffusion in nanoporous materials," Molec. Simulation, 33, 305-325 (2007). (Invited)

60. B.L Severson, J.M. Ottino, R.Q. Snurr, "Analysis of lubrication failure using molecular simulation," Tribology Lett. 23, 253-260 (2006).

59. S.E. Albo, L.J. Broadbelt, R.Q. Snurr, "Multiscale modeling of mass transport and residence times in nanostructured membranes," AIChE J. 52, 3679-3687 (2006).

58. C.E. Ramachandran, Q. Zhao, A. Zikanova, M. Kocirik, L.J. Broadbelt, R.Q. Snurr, "Is 1-hexene epoxidation in TS-1 diffusion limited in different solvents?" Catal. Commn. 7, 938-942 (2006). Link to Article

57. H. Frost, T. Düren, R.Q. Snurr, "Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks," J. Phys. Chem. B 110, 9565-9570 (2006).

56. A. Martini, Y. Liu, R.Q. Snurr, Q. Wang, "Molecular dynamics characterization of thin film viscosity for EHL simulation," Tribology Lett. 21, 217-225 (2006).

55. C. Cadena, Q. Zhao, R.Q. Snurr, E.J. Maginn, "Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquids," J. Phys. Chem. B 110, 2821-2832 (2006).

54. C.E. Ramachandran, S. Chempath, L.J. Broadbelt, R.Q. Snurr, "Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite," Micropor. Mesopor. Materials 90, 293-298 (2006).

53. D.E. Ellis, L. Miljacic, B. Deng, M. Jiang, L. Sarkisov, R.Q. Snurr, "Molecular squares, rectangles and corners: ground state electronic structure and configurational properties," Chem. Mater. 18, 620-628 (2006).

52. L.A. Clark, S. Chempath, R.Q. Snurr, "Simulated adsorption properties and synthesis prospects of homochiral porous solids based on their heterochiral analogs," Langmuir 21, 2267-2272 (2005). (cover art)

51. A. Gupta, R.Q. Snurr, "A study of pore blockage in silicalite zeolite using free energy perturbation calculations," J. Phys. Chem. B 109, 1822-1833 (2005).

50. T. Düren, R.Q. Snurr, "Assessment of isoreticular metal-organic frameworks for adsorption separations: a molecular simulation study of methane/n-butane mixtures," J. Phys. Chem. B, 108, 15703-15708 (2004).

49. S. Chempath, R. Krishna, R.Q. Snurr, "Nonequilibrium MD simulations of diffusion of binary mixtures containing short n-alkanes in faujasite," J. Phys. Chem. B, 108, 13481-13491 (2004).

48. R.Q. Snurr, J.T. Hupp, S.T. Nguyen, "Prospects for nanoporous metal-organic materials in advanced separation processes," AIChE J., 50, 1090-1095 (2004). (Invited)

47. L. Miljacic, L. Sarkisov, D.E. Ellis, R.Q. Snurr, "Structural analysis of porphyrin molecular squares using molecular mechanics and density functional methods," J. Chem. Phys., 121, 7228-7236 (2004).

46. M. Murthi, R.Q. Snurr, "Effects of molecular siting and adsorbent heterogeneity on the ideality of adsorption equilibria," Langmuir, 20, 2489-2497 (2004).

45. T. Düren, L. Sarkisov, O.M. Yaghi, R.Q. Snurr, "Design of new materials for methane storage," Langmuir, 20, 2683-2689 (2004).

44. O. Geier, R.Q. Snurr, F. Stallmach, J. Kärger, "Boundary effects of molecular diffusion in nanoporous materials: a pulsed field gradient nuclear magnetic resonance study," J. Chem. Phys. 120, 367-373 (2004).

43. S. Chempath, J.F.M. Denayer, K.M.A. De Meyer, G.V. Baron, R.Q. Snurr, "Liquid-phase adsorption of alkane mixtures in silicalite: simulations and experiment," Langmuir 20, 150-156 (2004).

42. S.A. McMillan, R.Q. Snurr, L.J. Broadbelt, "Origin and characteristics of preferential adsorption on different sites in cobalt-exchanged ferrierite," J. Phys. Chem. B 107, 13329-13335 (2003).

41. K.M.A. DeMeyer, S. Chempath, J.F.M. Denayer, J.A. Martens, R.Q. Snurr, G.V. Baron, "Packing effects in the liquid phase adsorption of C5-C22 n-alkanes on ZSM-5," J. Phys. Chem. B 107, 10760-10766 (2003).

40. S. Chempath, J.J. Low, R.Q. Snurr, "Molecular modeling of binary liquid-phase adsorption of aromatics in silicalite," AIChE J., 50, 463-469 (2004).

39. L. Sarkisov, T. Düren, R.Q. Snurr, "Molecular modeling of adsorption in novel nanoporous metal-organic materials," Mol. Phys., 102, 211-221 (2004).

38. S.A. McMillan, N.C. Haubein, R.Q. Snurr, L.J. Broadbelt, "Ab initio stochastic optimization of conformational and many-body degrees of freedom," J. Chem. Inf. Comput. Sci., 43, 1820-1828 (2003).

37. S. Chempath, L.A. Clark, R.Q. Snurr, "Two general methods for grand canonical ensemble simulation of molecules with internal flexibility," J. Chem. Phys., 118, 7635-7643 (2003).

36. S.A. McMillan, L.J. Broadbelt, R.Q. Snurr, "Effect of local framework heterogeneity on NO adsorption in cobalt-ferrierite," J. Catal., 219, 117-125 (2003).

35. S.A. McMillan, R.Q. Snurr, L.J. Broadbelt, "Interaction of divalent metal cations with ferrierite: Insights from density functional theory," Micropor. Mesopor. Materials, 68, 45-53 (2004).

34. K.F. Czaplewski, J. Li, J.T. Hupp, R.Q. Snurr, "Vapor permeation studies of membranes made from molecular squares," J. Membr. Sci., 221, 103-111 (2003).

33. A. Gupta, S. Chempath, M.J. Sanborn, L.A. Clark, R.Q. Snurr, "Object-oriented programming paradigms for molecular modeling," Molecular Simulation, 29, 29-46 (2003).

32. S.A. McMillan, L.J. Broadbelt, R.Q. Snurr, "Density functional theory investigation of cobalt siting in ferrierite," J. Phys. Chem. B, 106, 10864-10872 (2002).

31. K.F. Czaplewski, T.L. Reitz, Y.J. Kim, R.Q. Snurr, "One-dimensional zeolites as hydrocarbon traps," Micropor. Mesopor. Materials, 56, 55-64 (2002).

30. B. Hunger, M. Heuchel, L.A. Clark, R.Q. Snurr, "Characterization of acidic OH groups in zeolites of different types: an interpretation of NH₃-TPD results in the light of confinement effects," J. Phys. Chem. B, 106, 3882-3889 (2002).

29. K.F. Czaplewski, J.T. Hupp, R.Q. Snurr, "Molecular squares as molecular sieves: size-selective transport through porous-membrane-supported thin-film materials," Adv. Mater., 13, 1895-1897 (2001).

28. M.J. Sanborn, R.Q. Snurr, "Predicting membrane flux of CH₄ and CF₄ mixtures in faujasite from molecular simulations," AIChE J., 47, 2032-2041 (2001).

27. J.-H. Yang, L.A. Clark, G.J. Ray, Y.J. Kim, H. Du, R.Q. Snurr, "Siting of mixtures in mordenite zeolites: ¹⁹F and ¹²⁹Xe NMR and molecular simulation," J. Phys. Chem. B, 105, 4698-4708 (2001).

26. L.A. Clark, D.E. Ellis, R.Q. Snurr, "A Fukui function overlap method for predicting reactivity in sterically complex systems," J. Chem. Phys., 114, 2580-2591 (2001).

25. L.J. Broadbelt, R.Q. Snurr, "Applications of molecular modeling in heterogeneous catalysis research," Appl. Catal. A, 200, 23-46 (2000).

24. M.H. Keefe, R.V. Slone, J.T. Hupp, K.F. Czaplewski, R.Q. Snurr, C.L. Stern, "Mesoporous thin films of 'molecular squares' as sensors for volatile organic compounds," Langmuir, 16, 3964-3970 (2000).

23. B.A. Williams, W. Ji, J.T. Miller, R.Q. Snurr, H.H. Kung "Evidence of different hydrocarbon cracking reaction mechanisms on H-USY zeolite," Appl. Catal. A 203, 179-190 (2000).

22. M.J. Sanborn, R.Q. Snurr, "Diffusion of binary mixtures of CF4 and n-alkanes in faujasite," Sepn. Purif. Technol. 20, 1-13 (2000). (Invited)

21. L.A. Clark, G.T. Ye, R.Q. Snurr, "Molecular traffic control in a nanoscale system," Phys. Rev. Lett., 84, 2893-2896 (2000).

20. A. Gupta, L.A. Clark, R.Q. Snurr, "Grand canonical Monte Carlo simulation of non-rigid molecules: siting and segregation in silicalite zeolite," Langmuir 16, 3910-3919 (2000).

19. B.A. Williams, J.T. Miller, R.Q. Snurr, H.H. Kung, "An explanation for the differences in catalytic hydrocarbon cracking activity between steam and chemically dealuminated Y zeolites," Microporous and Mesoporous Materials 35-36, 61-74 (2000).

18. H.H. Kung, B.A. Williams, S.M. Babitz, J.T. Miller, R.Q. Snurr, "Towards understanding the enhanced cracking activity of steamed Y zeolites," Catalysis Today 52, 91-98 (1999).

17. L.A. Clark, R.Q. Snurr, "Adsorption isotherm sensitivity to small changes in zeolite structure," Chem. Phys. Lett. 308, 155-159 (1999).

16. M.S. Okino, R.Q. Snurr, H.H. Kung, J. Ochs, M.L. Mavrovouniotis, "A consistent correlation approach to single-file diffusion with reaction," J. Chem. Phys., 111, 2210-2221 (1999).

15. K.F. Czaplewski, R.Q. Snurr, "Hierarchical approach for simulation of binary adsorption in silicalite," AIChE J., 45, 2223-2236 (1999). (Highlighted in October issue of Chemical Engineering Progress.)

14. L.A. Clark, G.T. Ye, A. Gupta, L.L Hall, R.Q. Snurr, "Diffusion mechanisms of normal alkanes in faujasite zeolites," J. Chem. Phys. 111, 1209-1222 (1999).

13. H.H. Kung, B.A. Williams, S.M. Babitz, J.T. Miller, W.O. Haag, R.Q. Snurr, "Enhanced hydrocarbon cracking activity of Y zeolites," Topics in Catalysis 10, 59-64 (2000).

12. S.M. Babitz, B.A. Williams, J.T. Miller, R.Q. Snurr, W.O Haag, H.H. Kung, "Monomolecular cracking of n-hexane on Y, MOR, and ZSM-5 zeolites," Appl. Catal. A 179, 71-86 (1999).

11. B.A. Williams, S.M. Babitz, J.T. Miller, R.Q. Snurr, H.H. Kung, "The roles of acid strength and pore diffusion in the enhanced cracking activity of steamed Y zeolites," Appl. Catal. A 177, 161-175 (1999).

10. L.A. Clark, A. Gupta, R.Q. Snurr, "Siting and segregation effects of simple molecules in zeolites MFI, MOR, and BOG," J. Phys. Chem. B 102, 6720-6731 (1998).

9. M. Heuchel, R.Q. Snurr, E. Buss, "Adsorption of CH4-CF4 mixtures in silicalite: Simulation, experiment, and theory," Langmuir 13, 6795-6804 (1997).

8. R.Q. Snurr, J. Karger, "Molecular simulations and NMR measurements of binary diffusion in zeolites," J.Phys. Chem. B 101, 6469-6473 (1997).

7. H.B. Schwarz, S. Ernst, J. Karger, B. Knorr, G. Seiffert, R.Q. Snurr, B. Staudte, J. Weitkanp, "In situ 13C Fourier transform pulsed field gradient NMR study of intracrystalline diffusion during isopropanol conversion in X-type zeolites," J. Catal. 167, 248-255 (1997).

6. R.Q. Snurr, A. Hagen, H. Ernst, H.B. Schwarz, S. Ernst, J. Weitkamp, J. Karger, "In situ PFG NMR study of intracrystalline diffusion during ethene conversion in ZSM-5," J. Catal. 163, 130-137 (1996).

5. H.B. Schwarz, H. Ernst, S. Ernst, J. Karger, T. Roeser, R.Q. Snurr, J. Weitkamp, "NMR study of intrinsic diffusion and reaction in CsNaX type zeolites," Appl. Catal. A 130, 227-241 (1995).

4. R.Q. Snurr, A.T. Bell, D.N. Theodorou, "Investigation of the dynamics of benzene in silicalite using transition-state theory," J. Phys. Chem. 98, 11948-11961 (1994).

3. R.Q. Snurr, A.T. Bell, D.N. Theodorou, "A hierarchical atomistic/lattice simulation approach for the prediction of adsorption thermodynamics of benzene in silicalite," J. Phys. Chem. 98, 5111-5119 (1994).

2. R.Q. Snurr, A.T. Bell, D.N. Theodorou, "Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions," J. Phys. Chem. 97, 13742-13752 (1993).

1. R.Q. Snurr, R.L. June, A.T. Bell, D.N. Theodorou, "Molecular simulations of methane adsorption in silicalite," Molecular Simulation 8, 73-92 (1991).

B3. S.A. McMillan, L.J. Broadbelt, R.Q. Snurr, "Theoretical modeling of zeolite catalysis: nitrogen oxide catalysis over metal-exchanged zeolites," in Environmental Catalysis, edited by V.H. Grassian, Taylor & Francis, Boca Raton, 2005; pp. 287-306.

B2. L. Sarkisov, K.F. Czaplewski, R.Q. Snurr, "The role of diffusion in applications of novel nanoporous materials and in novel uses of traditional materials," in Fluid Transport in Nanoporous Materials," edited by W.C. Conner J. Fraissard, Springer, Dordrecht, 2006; pp. 69-91.

B1. D.N. Theodorou, R.Q. Snurr, A.T. Bell, "Molecular dynamics and diffusion in microporous materials," in Comprehensive Supramolecular Chemistry, Vol. 7, edited by T. Bein, Pergamon Press, Oxford, 1996; pp. 507-548.

E1. R.Q. Snurr, Preface to special issue on "Molecular Modeling of Transport Phenomena," Chem. Eng. J. 74(1-2), ix (1999).

Conference Proceedings

P19. A. Martini, R. Cantrell, Q. Wang, R.Q. Snurr, "Modeling the pressure-density relationship in thin flims at apserity contacts in mixed lubrication," in Proceedings of the World Tribology Congress III - 2005; ASME, Washington, D.C., 2005; pp. 933-934.

P18. Q. Zhao, S. Chempath, R.Q. Snurr, "Determining binary diffusion coefficients for mixtures in zeolites from PFG NMR, MD simulation, and theory," in Diffusion Fundamentals, edited by J. Karger, F. Grinberg, P. Heitjans, Leipziger Universitatsverlag, Leipzig, 2005; pp. 182-183.

P17. T. Dürenn R.Q. Snurr, "Using molecular simulation to characterise metal-organic frameworks and judge their performance as adsorbents," in 7th International Symposium on the Characterisation of Porous Solids COPS VII, submitted.

P16. T. Düren, L. Sarkisov, R.Q. Snurr, "Molecular modeling of advanced materials for adsorption and membrane separations," in Proceedings of the 3rd International Conference on Computational Modeling and Simulation of Materials, Part A, edited by P. Vincenzini, A. Lami, F. Zerbetto, 2005; pp. 519-530.

P15. S. Chempath, R.Q. Snurr, J.F.M. Denayer, G.V. Baron, "Molecular siting in the liquid-phase adsorption of alkane and aromatic mixtures in MFI zeolites: an experimental and molecular modeling study," in Proceedings of the 14th International Zeolite Conference, edited by E. van Steen, L. Callanan, M. Claeys, Document Transformation Technologies, Irene, South Africa, 2004; pp. 1983-1990.

P14. J.J. Low, J.D. Sherman, L.S. Cheng, R.L. Patton, A. Gupta, R.Q. Snurr, "Modeling the separation of air on zeolites," in Fundamentals of Adsorption 7, edited by K. Kaneko, H. Kanoh, Y. Hanzawa, IK International, Chiba-City, Japan, 2002; pp. 716-723.

P13. L.A. Clark, R.Q. Snurr, "Transition-state shape-selectivity insights from a Fukui function overlap method," in Zeolites and Mesoporous Materials at the Dawn of the 21st Century, edited by A. Galarneau, F. Di Renzo, F. Fajula, J. Vedrine, Stud. Surf. Sci. Catal. 135, paper15p19 (2001).

P12. M.J. Sanborn, A. Gupta, L.A. Clark, R.Q. Snurr, "Molecular modeling of multicomponent diffusion in zeolites and zeolite membranes," Zeolites and Mesoporous Materials at the Dawn of the 21st Century, edited by A. Galarneau, F. Di Renzo, F. Fajula, J. Vedrine, Stud. Surf. Sci. Catal. 135, paper16o05 (2001).

P11. S.A. McMillan, L.J. Broadbelt, R.Q. Snurr, "Structure and spectra of cobalt-exchanged ferrierite from computational chemistry," in First International Conference on Foundations of Molecular Modeling and Simulation, edited by P.T. Cummings, P.R. Westmoreland, B. Carnahan, AIChE Symp. Series 325, 304-308 (2001).

P10. R.Q. Snurr, A. Gupta, M.J. Sanborn, "Molecular modeling of multicomponent diffusion in zeolites ," in First International Conference on Foundations of Molecular Modeling and Simulation, edited by P.T. Cummings, P.R. Westmoreland, B. Carnahan, AIChE Symp. Series 325, 309-312 (2001).

P9. B.A. Williams, W. Ji, J.T. Miller, R.Q. Snurr, H.H. Kung, "Evidence for different reaction mechanisms as the cause of the enhanced hydrocarbon cracking activity of steamed Y zeolites," Stud. Surf. Sci. Catal. 130C, 2453-2458 (2000).

P8. L.A. Clark, G.T. Ye, A. Gupta, L.L. Hall, R.Q. Snurr, "Molecular dynamics of alkanes in faujasite zeolites," in Dynamics in Small Confining Systems IV," edited by J.M. Drake, G.S. Grest, J. Klafter, R. Kopelman, MRS Symp. Proc. Series 543, 145-150 (1999).

P7. B.A. Williams, S.M. Babitz, J.T. Miller, R.Q. Snurr, H.H. Kung, "An explanation for the enhanced hydrocarbon cracking activity of steamed zeolites," in Proceedings of the 12th International Zeolite Conference, edited by M.M.J. Treacy, B.K. Marcus, M.E. Bisher, J.B. Higgins, Materials Research Society, Warrendale, 1999; pp. 465-472.

P6. L.A. Clark, A. Gupta, R.Q. Snurr, "Molecular segregation effects on adsorption in zeolites," in Proceedings of the 12th International Zeolite Conference," edited by M.M.J. Treacy, B.K. Marcus, M.E. Bisher, J.B. Higgins, Materials Research Society, Warrendale, 1999; pp. 251-256.

P5. E.J. Maginn, R.Q. Snurr, A.T. Bell, D.N. Theodorou, "Simulation of hydrocarbon diffusion in zeolites," in Progress in Zeolite and Microporous Materials, edited by H. Chon, S.K. Ihms, Y.S. Uh, Stud. Surf. Sci. Catal. 105, 1851-1858 (1997).

P4. J. Karger, S. Ernst, D. Freude, T. Mildner, H.B. Schwarz, R.Q. Snurr, J. Weitkamp, "Catalytic reactions in zeolites studied by in situe PFG NMR and MAS NMR techniques," in Proceedings of the DGMK-Conference "Catalysis on Solid Acids and Bases," edited by J. Weitkamp and B. Lucke, DGMK-Tagungsbericht 9601, 1996; pp. 87-94.

P3. H. Ernst, S. Ernst, J. Karger, T. Roeser, H.B. Schwarz, R.Q. Snurr, J. Weitkamp, "NMR evidence on the role of diffusion in zeolite catalysis," in Catalysis by Microporous Materials, edited by H.K. Beyer, H.G. Karge, I. Kiricsi, J.B. Nagy, Stud. Surf. Sci. Catal. 94, 748-755 (1995).

P2. R.Q. Snurr, A.T. Bell, D.N. Theodorou, "Investigation of the dynamics of benzene in silicalite using transition-state theory," in Zeolite Science 1994: Recent Progress and Discussions, edited by H.G. Karge, J. Weitkamp, Stud. Surf. Sci. Catal. 98, 240-241 (1995).

P1. R.Q. Snurr, A.T. Bell, D.N. Theodorou, "Molecular simulations of low occupancy adsorption of aromatics in silicalite," in Proceedings from the Ninth International Zeolite Conference, Montreal 1992, edited by R. von Ballmoos, J.B. Higgins, M.M.J. Treacy, Butterworth-Heinemann, Boston, 1993; Vol. II pp. 71-78.