1. A.A. Demkov, and O.F. Sankey, “Theoretical investigation of random Si-C alloys”, Phys. Rev. B 48, 2207 (1993).
2. O.F. Sankey, A.A. Demkov, W.T. Petuskey, and P.F. McMillan, “Energetics and electronic structure of the hypothetical zinc blende form of GeC”, Modeling Simul. Mater. Sci.Eng.  1, 741 (1993).
3. G.B. Adams, M. O'Keeffe, A.A. Demkov, O.F. Sankey, and Y. Huang, “Wide-band-gap Si in open fourfold-coordinated clathrate structure”, Phys. Rev. B 49, 8048 (1994).
4. J. Ortega, A.A. Demkov, and O.F. Sankey, “Chemisorption of In and Al on GaAs (110)”, J. Appl. Phys. 76, 2918 (1994).
5. A.A. Demkov, O.F. Sankey, K.E. Schmidt, G.B. Adams, and M. O'Keeffe, “Theoretical investigation of alkali-metal doping in Si clathrates”, Phys. Rev. B 50, 17001 (1994).
6. A.A. Demkov, O.F. Sankey, S. Daftuar, and J. Gryko, ”Wide band gap Si by bending bonds in four-coordinated clathrate structures”, Proceedings of ICPS-22, Vancouver, Canada, D.J. Lockwood ed., p. 2205, (World Scientific, New Jersey, 1995).
7. A.A. Demkov, J. Ortega, M.P. Grumbach, and O.F. Sankey, “Electronic structure approach for complex silicas”, Phys. Rev. B 52, 1618 (1995).
8. A.A. Demkov, and O.F. Sankey, “Electronic structure theory for zeolites” (invited review), in  “Access in Nanoporous Materials”, T.J. Pinnavaia and M.F. Thorpe Eds., p. 27 (Plenum Press, New York, 1995).
9. A.A. Demkov, W. Windl and O.F. Sankey, “Expanded-Volume Phases of Silicon: Zeolites without Oxygen”, Phys. Rev. B 53, 11288 (1996).
10. A.A. Demkov, and O.F. Sankey, “Clusters stuffed inside frameworks: electronic structure theory'', J. Computer Aided Materials Design 3, 128 (1996).
11. A.A. Demkov, and O.F. Sankey, “Recent developments in the theory of supralattices'' (review), Chem. Mater. 8, 1793 (1996).
12. A.A. Demkov, and O.F. Sankey, “Model simulations of Supralattices: semiconductor Si clusters in Zeolites'', Phys. Rev. B 56, 10497 (1997).
13. A.A. Demkov, O.F. Sankey, J. Gryko, and P.F. McMillan, “Theoretical Predictions of Expanded-Volume Phases of GaAs'', Phys. Rev. B 55, 6904 (1997). 
14. A.A. Demkov, and O.F. Sankey, “Supralattices: another dimension in materials science - theoretical investigation”, in “Studies in Surface Science and Catalysis”, H.C. Chon and Y.S. Uh Eds., p. 2259 (Elsevier, Amsterdam, 1997).
15. J. Gryko, P.F. McMillan, R.F. Marzke, A.A. Demkov, and O.F. Sankey, “Temperature and Larmor frequency dependence of ²³Na NMR shifts in silicon clathrates”, Phys. Rev. B 57, 4172 (1998).  
16. O.F. Sankey, A.A. Demkov, W. Windl, J.H. Fritsch, J.P. Lewis, and M. Fuentes-Cabrera, “On the application of approximate density functionals to complex systems”, Int. J. of Quantum Chem. 69, 327 (1998).
17. A.A. Demkov and O.F. Sankey, “Theoretical investigation of supralattices: selenium clusters in zeolites”, Microporous and Mesoporous Mater. 21, 347 (1998).
18. A.A. Demkov, O.F. Sankey, and M. Fuentes, “ Structural band gap engineering”, in “Materials and Devices of Silicon-Based Optoelectronics”, J.E. Cunningham, S. Coffa, Polman and R. Soref, p. 355 (Materials Research Society Vol. 486, 1998).
19. O.F. Sankey, A.A. Demkov, and T. Lenosky, “Electronic Structure of Black Sodalite'”, Phys. Rev. B 57, 15129 (1998).
20. W. Windl and A.A. Demkov, “First-Principles Study of N Impurities in SiC Polytypes”, in “Defect and Impurity Engineered Semiconductors II“, S. Ashok, J. Chevallier, K. Sumino, B.L. Sopori, and W. Gotz, p. 181 (Materials Research Society Vol. 510, 1998).
21. J. Dong, O.F. Sankey, A.A. Demkov, G. Ramachandran, J. Gryko, P. McMillan, and W. Windl, “Theoretical calculations of the vibrational modes in Ge₄₆ clathrate and related M_xGa_yGe_46-y type clathrates”, p. 443 (Materials Research Society Vol. 545, 1999).
22. A.A. Demkov and O.F. Sankey, ”Growth study and theoretical investigation of the ultra-thin oxide SiO₂-Si heterojunction”, Phys. Rev. Lett. 83, 2038 (1999).
23. M. Fuentes-Cabrera, et al.,”Theoretical study of graphitic analogs of simple semiconductors”, Modeling and Sim. in Materials Science and Eng. 7, 929 (1999).
24. Korkin, A.A.  Demkov, N. Tanpipat, and J. Andzelm,”Atomistic Modeling of Chemical Vapor Deposition: Silicon Oxynitride”, MSI, Inc. Webpage http://www.msi.com/materials/cases/SiNO.html. (1999).
25. A.A. Demkov, R. Liu, X. Zhang, and H. Loechelt, ”Theoretical and experimental investigation of ultra-thin oxynitrides and the role of nitrogen at the Si-SiO₂ interface”, Journal of Vacuum Science and Technology B 18, 2388 (2000).
26. A.A. Demkov and R. Liu, ”Theoretical and experimental investigation of ultrathin oxynitride”, Mat. Res. Soc. Proceedings 592, 257 (2000).
27. Korkin, A.A. Demkov, N. Tanpipat, and J. Andzelm,”Theoretical investigation of the initial reaction of the NO decomposition on the Si (100) (2x1) reconstructed surface”, Journal of Chemical Physics 113, 8237 (2000).
28. A.A. Demkov, et al., ”Theoretical and experimental analysis of the low dielectric constant of fluorinated silica”, Mater. Res. Soc. Proceedings 579, 255 (2000).
29. S. Zollner, A.A. Demkov, R. Liu, P.L.  Fejes, R.B. Gregory, P. Alluri, J. A. Curless, Z. Yu, J. Ramdani, R. Droopad, T.E. Tiwald, J.N. Hilfiker, and J.A. Woollam, “Optical properties of bulk and thin-film SrTiO₃ on Si and Pt”, Journal of Vacuum Science and Technology B 18, 2242 (2000).
30. A.A. Demkov, R. Liu, S. Zollner, M. Kottke, D. Werho, et al., “Theoretical and experimental analysis of the low dielectric constant of fluorinated silica”, Materials Research Society Proceedings 612,  (2000).
31. N. Tanpipat, J. Andzelm, B. Delley, A.A. Korkin, and A.A. Demkov, “Atomistic Modeling of Chemical Vapor Deposition: NO on the Si (001) (2x1) reconstructed surface”, The Electrochemical Society, Proceedings Volume 2000-13.
32. A.A. Demkov, X. Zhang, H. Loechelt, “Theoretical investigation of ultrathin gate dielectrics”, VLSI Design 13, 135 (2001).
33. M. Mollat, A.A. Demkov, and P.L. Fejes, “Stable titanium silicide formation on field oxide after BF₂ ion implantation”, Journal of Vacuum Science and Technology B 19, 372 (2001).
34. A.A. Demkov and X. Zhang, “Theoretical investigation of gate dielectrics”, Proceedings of the IEEE 27^th International Symposium on Compound Semiconductors, 155 (2001).
35. A.A. Demkov, “Investigating Alternative Gate Dielectrics: A Theoretical Approach”, phys. stat. sol. (b) 226, 57 (2001).
36. J.P. Lewis, K.R. Glaesemann, G.A. Voth, J. Fritsch, A.A. Demkov, J. Ortega, and O.F. Sankey, “Further developments in the local-orbital density-functional-theory tight-binding method”, Phys. Rev. B 64, 195103  (2001).
37. A.A. Demkov, X. Zhang and D.A. Drabold, “Towards a first-principles simulation and current-voltage characteristic of atomistic metal-oxide-semiconductor structures”, Phys. Rev. B 64, 125306-1 (2001)
38. A.A. Demkov and O.F. Sankey, “Theory of zeolite supralattices: Se in zeolite LTA”, Journal of Physics, Condensed Matter 13, 10433 (2001).
39. W. Windl, A.A. Demkov, and O.F. Sankey, “Theory of strain and electronic structure of Si_1-yC_y and Si_1-x-yGe_xC_y alloys” in  “Silicon-Germanium Carbon Alloys”, S. Pantelides and S. Zollner Eds.  p. 237 (Taylor&Francis, 2002).
40. X. Zhang and A.A. Demkov, “Steps on the (001) SrTiO₃ surface”, Journal of Vacuum Science and Technol. B 20, 1664 (2002).
41. Yi Wei, X. Hu, Y. Liang, D. Jordan, B. Craigo, R. Droopad, Z. Yu, A. Demkov, J. Edwards Jr., and W. Ooms, ” Si (001) surface cleaning using Sr or SrO”, Materials Research Society Proceedings 716, B3.4.1  (2002)
42. Yi Wei, X. Hu, Y. Liang, D. Jordan, B. Craigo, R. Droopad, Z. Yu, A. Demkov, J. Edwards Jr., and W. Ooms, ”Mechanism of cleaning Si (001) surface using Sr or SrO for the growth of crystalline SrTiO3 films” Journal of Vacuum Science and Technol. B 20, 1402 (2002).
43. R. Liu et al., “Materials and physical properties of novel high-k and medium-k gate dielectrics”, Materials Research Society Proceedings 670, p. K.1.1.1 (2002).
44. X. Zhang, L. Fonseca, and A.A. Demkov, “First –principles study of electron transport through atomistic metal-oxide-semiconductor structures”, in Proceedings of the 2002 International Conference on Computational Nanoscience, ICCN 2002, M. Laudon and B. Romanowicz, Eds. p. 322, (Computational Publications, 2002).
45. X. Zhang, L. Fonseca, and A.A. Demkov, “The application of density functional, local orbitals, and scattering theory to quantum transport”, phys. stat. sol. (b) 233, 70 (2002).
46. S. Gonzalez, D. Vasileska, and A. A. Demkov, "Empirical pseudopotential method for the band structure calculation of strained silicon germanium materials", Journal of Computational Electronics 1, 179 (2002).
47. H.Li, X. Hu, Y. Wei, Z. Yu, X. Zhang, R. Droopad, A.A. Demkov, J. Edwards, K. Moore, and W. Ooms, “Two dimensional growth of high quality SrTiO₃ thin films on Si”, J. of Appl. Phys. 93,4521(2003).
48. X. Hu et al., “The interface of epitaxial SrTiO₃ on silicon: in-situ and ex-situ studies”, Appl. Phys. Lett. 82, 203 (2003).
49. R. Droopad, Z. Yu, Hao Li, Y. Liang, C. Overgaard, A.A. Demkov, X. Zhang, K. Moore, K. Eisenbeiser, Hu, J. Curless, and J. Finder, "Development of Integrated Heterostructures on Silicon by MBE", Journal of Crystal Growth, 251, 638 (2003).
50. X. Zhang, A.A. Demkov, H. Li, X. Hu, Y. Wei, and J. Kulik, “The atomic and electronic structure of the Si /SrTiO₃ interface”, Phys. Rev. B 68, 125323 (2003).
51. L. Hilt Tisinger, R. Liu, J. Kulik, X. Zhang, J. Ramdani, and A.A. Demkov, “Raman Studies of SrTiO₃ Thin Films on Si”, Journal of Vacuum Science and Technol. B 21, 53 (2003).
52. L. Fonseca, and A.A. Demkov, “Convergence issues in ab-initio transport calculations through oxide barriers and molecules”, Proceedings of the 2003 International Conference on Computational Nanoscience, ICCN 20 vol.2 , p.86-9, M. Laudon and B. Romanowicz, Eds., (Computational Publications, 2003).
53. S.V. Ushakov, C.E. Brown, A. Navrotsky, A.A. Demkov, C. Wang, and B.-Y. Nguyen, Thermal analyses of bulk amorphous oxides and silicates of zirconium and hafnium. (Materials Research Society Symposium Proceedings, 745 p. 3-8 (2003).
54. L. Fonseca, A.A. Demkov, and A. Knizhnik, “Difficulties of the microscopic theory of leakage current through ultra-thin oxide barriers: point defects”, phys. stat. sol. (b) 239, 48 (2003).
55. L. Fonseca, A. Korkin, A.A. Demkov, X. Zhang, and A. Knizhnik, “Atomistic calculation of leakage current through ultra-thin metal-oxide barriers”, Microelectronic Eng. 69, 130 (2003).
56. J. Sexton, S.I. Yi, M. Hale, P. Kruse, A.A. Demkov, and A. Kummel, “Displacement of Surface Arsenic Atoms by Insertion of Oxygen Atoms into As-Ga Backbonds”, J. of Chem. Phys. 119, 9191 (2003).
57. E. Chagarov, A.A. Demkov, and J. Adams, ‘Ab-initio calculations of surface phase diagrams of silica polymorphs”, accepted  for publication in the Physical Review B.
58. X. Zhang and A.A. Demkov, “A theoretical study of Sr-induced reconstructions of the Si (001) surface”, submitted for publication in the Physical Review B.
59. S. B. Samavedam, L. B. La, P. J. Tobin, B. White, C. Hobbs, L. R. C. Fonseca, A. A. Demkov, et al.,‘Fermi Level Pinning with Sub-monolayer MeOx and Metal Gates’, IEEE International Electron Devices Meeting 2003 p.13.1.1 (2003).
60. R. Droopad, K. Eisenbeiser, and A. A. Demkov, “High-K Crystalline Gate Dielectrics – An IC Manufacturer’s Perspective” in “Alternative Gate Dielectrics”, H. Huff and D. Gilmer Eds.  (Springer, 2004).
61. A.A. Demkov, L. Fonseca, J. Tomfohr, and O.F. Sankey, “A band alignment problem at the Si-high-k dielectric interface”, Mater. Res. Soc. Proceedings, Vol.786, 29 (2004).
62. A.A. Demkov, L. Fonseca, J. Tomfohr, and O.F. Sankey, “Complexband structure and the band alignment problem at the Si-high-k dielectric interface”, submitter for publication in the Physical Review B.
63. S. V. Ushakov, A. Navrotsky, Y. Yang, S. Stemmer, K. Kukli, M. Ritala, M. A. Leskelä, P. Fejes, A.A. Demkov, C. Wang, B.-Y. Nguyen, D. Triyoso, and P. Tobin, “Crystallization in hafnia- and zirconia-based systems”, phys. stat. sol. (b), 241, 2268 (2004).