28. D. Nguyen, P.K. Schelling, Y. Lin, and J.W. Halley, "Self-consistent tight-binding study of vacancies at the (110) surface of rutile TiO₂," under review Surf. Sci. (2007)

27. C. Kimmer, S. Aubry, A. Skye, and P.K. Schelling,"Scattering of phonons from a high-energy grain boundary in silicon: Dependence on angle of incidence," under review Phys. Rev. B (2006)

26. S. Kumar and P.K. Schelling, "Density-functional theory study of water adsorption at reduced and stoichiometric ceria (111) surfaces," J. Chem. Phys. 125, 204704 (2006)

25. S. Kumar and P.K. Schelling, "Basis-set optimization for first-principles simulation of liquid water," Int. J. Quant. Phys. 107, 556 (2007)

24. A. Bodapati, P.K. Schelling, S.R. Phillpot, and P. Keblinski, "Vibrations and transport in nanocrystalline silicon," Phys. Rev. B 74, 245207 (2006)

23. A. Bodapati, P.K. Schelling, and P. Keblinski, "Effect of Point Defects on Phonons in Carbon Nanotubes," under review Phys. Rev. B (2006)

22. B. Becker, P.K. Schelling, and S.R. Phillpot, "Interfacial Phonon Scattering in Semiconductor Nanowires by Molecular-Dynamics Simulation," J. Appl. Phys. 99, 123715 (2006)

21. A. Bodapati, P.K. Schelling, S.R. Phillpot, and P. Keblinski, "Crossover in thermal transport mechanism in nanocrystalline silicon," Appl. Phys. Lett. 88, 141908 (2006)

20. M. A. Angadi, T. Watanabe, A. Bodapati, X. Xiao, O. Auciello, J.A. Carlisle, J.A. Eastman, P. Keblinski, P.K. Schelling, and S.R. Phillpot, "Thermal Transport and grain-boundary conductance in ultrananoscrytalline diamond thin films,"  J. Appl. Phys. 99, 114301 (2006)

19. P.K. Schelling, L. Shi, and K.E. Goodson, "Managing Heat for Electronics," Mat. Today 8, 30 (2005)

18. P. Keblinski and P.K. Schelling, "Comment on "Thermal Contraction of Carbon Fullerenes and Nanotubes," Phys. Rev. Lett. 94, 209701 (2005)

17. S.R. Phillpot, P.K. Schelling, and P. Keblinski, "Interfacial thermal conductivity: Insights from atomic level simulation," J. Mat. Sci. 40, 3143 (2005) Eleventh Int. Conf. on Intergranular and Interphase Boundaries 2004

16. S. Sinha, P.K. Schelling, S.R. Phillpot, and K.E. Goodson, "Scattering of g-process longitudinal optical phonons at hotspots in silicon," J. Appl. Phys. 94, 023702 (2005)

15. B. Becker, P.K. Schelling, and S.R. Phillpot, "Computational studies of nanoscale phonon transport and interfacial scattering," Phys. Stat. Sol. (c) 1, 2955 (2004)

14. P.K. Schelling, S.R. Phillpot, and P. Keblinski, "Kapitza conductance and phonon scattering at grain boundaries by simulation," J. Appl. Phys. 95, 6082 (2004)

13. P.K. Schelling, S.R. Phillpot, and R.W. Grimes, "Optimum pyrochlore composition for low thermal conductivity by simulation," Phil. Mag. Lett. 84, 127 (2004)

12. P.K. Schelling and P. Keblinski, "Thermal expansion of carbon structures," Phys. Rev. B 68, 035426 (2003)

11. P.K. Schelling and S.R. Phillpot, "Multiscale simulation of phonon transport in superlattices," J. Appl. Phys. 93, 5277 (2003)

10. B.T. Cong, P.N.A. Huy, P.K. Schelling, and J.W. Halley, "Total energy calculation of perovskite BaTiO₃ by self-consistent tight-binding method," Bull. Mat. Sci. 26, 155 (2003)

9. P.K. Schelling, S.R. Phillpot, and P. Keblinski, "Phonon wave-packet dynamics at semiconductor interfaces by molecular-dynamics simulation," Appl. Phys. Lett. 80, 2484 (2002)

8. P.K. Schelling, S.R. Phillpot, and P. Keblinski, "Comparison of atomic-level simulation methods for computing thermal conductivity," Phys. Rev. B65, 144306 (2002)

7. P.K. Schelling and S.R. Phillpot, "Mechanism of thermal transport in zirconia  and yttria-stabilized zirconia by molecular-dynamics simulation," J. Am. Cer. Soc. 84, 2997 (2001)

6. P.K. Schelling and J.W. Halley, "Analysis of photoluminescence experiments on p-type GaAs electrodes using a drift-diffusion model," Phys. Rev. B64, 04326 (2001)

5. P.K. Schelling, S.R. Phillpot, and D. Wolf, "Mechanism of the cubic-to-tetragonal phase transition in zirconia and yttria-stabilized zirconia by molecular-dynamics simulation," J. Am. Cer. Soc. 84, 1609 (2001)

4. P.K. Schelling and J.W. Halley, "Modeling of semiconductor/electrolyte interfaces with tight-binding molecular dynamics," in Sold-Liquid Interface Theory, ACS Symposium Series 789, ed. J. Woods Halley (2001)

3. P.K. Schelling and J.W. Halley, "Localization of polarons: a calculation in the adiabatic approximation," Phys. Rev. B62, 3241 (2000)

2. J.W. Halley, P.K. Schelling, and Y. Duan, "Simulation methods for chemically specific modeling of electrochemical interfaces," Electrochimica Acta 46, 239 (2000)

1. P.K. Schelling, N. Yu, and J.W. Halley, "Self-consistent tight-binding atomic relaxation model of titanium dioxide," Phys. Rev. B58, 1279 (1998)