1. J.-F. Veyan, M.D. Halls, S. Rangan, X.-M. Yan and Y.J. Chabal "XeF₂-induced Removal of SiO₂ Near Si Surfaces at 300K: An Unexpected Proximity Effect" Submitted, 2010.
   
   
2. M. Dai, J. Kwon, M.D. Halls, R.G. Gordon and Y.J. Chabal "Surface and Interface Processes during Atomic Layer Deposition of Copper on Silicon Oxide" Langmuir 2010, 26(6), 3911.
   
   
3. Y.A. Wasslen, E. Tois, S. Haukka, K.A. Kreisel, G.P.A. Yap, M.D. Halls and S.T. Barry "A Family of Heteroleptic Titanium Guanidinates: Synthesis, Thermolysis, and Surface Reactivity" Inorganic Chemistry 2010, 49(4), 1976.
   
   
4. S. Dhar, O. Seitz, M.D. Halls, S. Choi, Y.J. Chabal and L.C. Feldman "Chemical Properties of Oxidized Silicon Carbide Surfaces upon Etching in Hydrofluoric Acid" Journal of the American Chemical Society 2009, 131(46), 16808.
   
   
5. M.D. Halls and K. Tasaki "High-Throughput Quantum Chemistry and Virtual Screening for Lithium Ion Battery Electrolyte Additives" Journal of Power Sources 2010, 195, 1472-1478.
   
   
6. M. Dai, Y. Wang, J. Kwon, M.D. Halls and Y.J. Chabal "Nitrogen Interaction with Hydrogen-terminated Silicon Surfaces at the Atomic Scale" Nature Materials 2009, 8, 825.
   
   
7. M.D. Halls "Guest Editorial: NSTI Nanotech 2008 Special Issue of Molecular Simulation" Molecular Simulation 2009, 36(6), 433.
   
   
8. A. Goldberg, M.D. Halls, P. Kung and J.-J. Liang "Density Functional Theory Study of Al₂₃, Al₂₆ and Al₉₂ Clusters" Journal of Physics B: Atomic, Molecular & Optical Physics 2009, 42, 125103. |Cover|
   
   
9. J. Kwon, M. Dai, M.D. Halls, Y.J. Chabal and R.G. Gordon "In-situ FTIR Characterization during ALD of Lanthanum Oxide" Journal of Physical Chemistry C 2009, 113, 654.
   
   
10. J. Kwon, M. Dai, M.D. Halls and Y.J. Chabal, "Detection of a Formate Surface Intermediate in the Atomic Layer Deposition of High-k Dielectrics using Ozone" Chemistry of Materials 2008, 20, 3248.
    
    
11. J.E. Knox, M.D. Halls and H.B. Schlegel, "Guest Species / Discrete Carbon Nanotube Inner Phase Charge Transfer and External Ionization" Journal of Computational and Theoretical Nanoscience 2006, 3, 398.
    
    
12. H.E. Herbert, M.D. Halls, H.P. Hratchian and K. Raghavachari, “Hydrogen Bonding Interactions in Peptide Nucleic Acid and Deoxyribonucleic Acid: A Comparative Study”, Journal of Physical Chemistry B 2006, 110, 3336.
    
    
13. J.E. Knox, M.D. Halls, H.P. Hratchian and H.B. Schlegel, “Chemical Failure Modes of AlQ3-based OLEDs: AlQ3 Hydrolysis”, Physical Chemistry Chemical Physics 2006, 8, 1371.
    
    
14. M.D. Halls and K. Raghavachari, “Carbon Nanotube Inner Phase Chemistry: the Cl- Exchange SN2 Reaction”, Nano Letters 2005, 5, 1861.
    
    
15. S. Rivillon, Y.J. Chabal, L.J. Webb, D.J. Michalak, N.S. Lewis, M.D. Halls and K. Raghavachari, “Chlorination of Hydrogen-Terminated Silicon (111) Surfaces”, Journal of Vacuum Science & Technology A 2005, 23, 1100.
    
    
16. J.W.P. Hsu, D.V. Lang, K.W. West, Y.-L. Loo, M.D. Halls and K. Raghavachari, “Probing Occupied States of the Molecular Layer in Au-alkanedithiol-GaAs Diodes”, Journal of Physical Chemistry B 2005, 109, 5719.
    
    
17. R.D. Fenno, M.D. Halls and K. Raghavachari, “Hafnium Oxide and Zirconium Oxide Atomic Layer Deposition (ALD): Initial Precursor and Potential Side-Reaction Product Pathways with H/Si(100)-2×1”, Journal of Physical Chemistry B 2005, 109, 4969.
    
    
18. .J. Ross, M.D. Halls, A.G. Nazri and R.F. Aroca, “Raman Scattering of Complex Sodium Aluminum Hydride for Hydrogen Storage”, Chemical Physics Letters 2004, 388, 430.
    
    
19. M.D. Halls and K. Raghavachari, “Infrared Intensities of υ(Si-H) on H/Si(100)-2x1: Effect of O Incorporation and Agglomeration”, Journal of Physical Chemistry B 2004, 108, 19388
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20. M.D. Halls and K. Raghavachari, “Atomic Layer Deposition (ALD) of Al2O3 on H-Passivated Si: ALD Growth Reactions on H/Si(100)-2x1”, Journal of Physical Chemistry B 2004, 108, 4058.
    
    
21. M.D. Halls and K. Raghavachari, “The Importance of Steric Effects in Cluster Models of Silicon Surface Chemistry: ONIOM Studies of the Atomic Layer Deposition (ALD) of Al2O3 on H/Si(111)”, Journal of Physical Chemistry A 2004, 108, 2982.
    
    
22. K. Raghavachari and M.D. Halls, “Quantum Chemical Studies of Semiconductor Surface Chemistry using Cluster Models”, Molecular Physics 2004, 102, 381.
    
    
23. M.D. Halls, K. Raghavachari, M.M. Frank and Y.J. Chabal, “Atomic Layer Deposition (ALD) of Al2O3 on H-passivated Si: Al(CH3)2OH Surface Reactions with H/Si(100)-2x1”, Physical Review B 2003, 68, 161302R.
    
    
24. M.D. Halls and K. Raghavachari, “Atomic Layer Deposition (ALD) of Al2O3 on H-Passivated Si: Initial Surface Reaction Pathways with H/Si(100)-2x1”, Journal of Chemical Physics 2003, 118, 10221.
    
    
25. D.J. Mann and M.D. Halls, “Water Alignment and Proton Conduction inside Carbon Nanotubes”, Physical Review Letters 2003, 90, 195503.
    
    
26. J. Chen, H. Liu, W.A. Weimer, M.D. Halls, D.H. Waldeck and G.C. Walker, “Noncovalent Engineering of Carbon Nanotube Surfaces by Rigid Functional Conjugated Polymers”, Journal of the American Chemical Society 2002, 124, 9034.
    
    
27. D.J. Mann and M.D. Halls, “Ring-Opening of the Cyclopropyl Radical in the Condensed Phase: An Ab Initio/Molecular Mechanics Quasiclassical Trajectory Study”, Physical Chemistry Chemical Physics 2002, 4, 5066.
    
    
28. D.J. Mann, M.D. Halls and W.L. Hase, “Direct Dynamics Studies of CO Assisted Carbon Nanotube Growth”, Journal of Physical Chemistry B 2002, 106, 12418.
    
    
29. D.J. Mann and M.D. Halls, “Ab Initio Simulations of Oxygen Atom Insertion and Substitutional Doping of Carbon Nanotubes”, Journal of Chemical Physics 2002, 116, 9014.
    
    
30. M.D. Halls and H.B. Schlegel, “Chemistry inside Carbon Nanotubes: the Menshutkin SN2 Reaction”, Journal of Physical Chemistry B 2002, 106, 1921.
    
    
31. M.D. Halls, C.P. Tripp and H.B. Schlegel, “Structure and Infrared (IR) Assignments for the OLED Material: NPB”, Physical Chemistry Chemical Physics 2001, 3, 2131.
    
    
32. M.D. Halls and H.B. Schlegel, “Molecular Orbital Study of the First Excited State of the OLED Material tris-(8-hydroxyquinoline)-aluminum (III)”, Chemistry of Materials 2001, 13, 2632.
    
    
33. M.D. Halls, H.B. Schlegel, M.J. DeWitt and G.W.F. Drake, “Ab Initio Calculation of the a3Σ Interaction Potential and Vibrational Levels of 7Li2”, Chemical Physics Letters 2001, 339, 427.
    
    
34. M.D. Halls, J. Velkovski and H.B. Schlegel, “Harmonic Frequency Scaling Factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 and the Sadlej pVTZ Electric Property Basis Set”, Theoretical Chemistry Accounts 2001, 105, 413.
    
    
35. R.F. Aroca, R.E. Clavijo, M.D. Halls and H.B. Schlegel, “Surface-Enhanced Vibrational Spectroscopy: Interpretation of the SERS Spectra of a Chemisorbed Adsorbate on Silver Islands”, Journal of Physical Chemistry A 2000, 104, 9500.
    
    
36. M.D. Halls and H.B. Schlegel, “Comparison Study of the Prediction of Raman Intensities using Electronic Structure Methods”, Journal of Chemical Physics 1999, 111, 8819.
    
    
37. M.D. Halls and H.B. Schlegel, “Comparison of the Performance of Local, Gradient-Corrected and Hybrid Density Functional Models in Predicting Infrared Intensities”, Journal of Chemical Physics 1998, 109, 10587.
    
    
38. M.D. Halls and R. Aroca, “Vibrational Spectra and Structure of tris(8-hydroxyquinoline)-aluminum (AlQ3)”, Canadian Journal of Chemistry 1998, 76, 1730.
    
    
39. R. Aroca, S. Rodriguez-Llorente and M.D. Halls, “Surface Enhanced Vibrational Spectra of NTCDA on Metal Island Films”, Invited Contribution to the Asian Journal of Physics 1998, 7, 391.
    
    
40. M.D. Halls, R. Aroca, D. Terekhov, A. D’Ascanio and C. Leznoff, “Vibrational Spectra of Halophthalonitriles”, Spectrochimica Acta A 1998, 54, 305.