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  1. P. K. Schelling, ``Physical mechanism of the Soret effect in binary Lennard-Jones liquids elucidated with thermal-response calculations,'' J. Chem. Phys. 158, 044501 (2023) doi.org/10.1063/5.0135244

  2. N. Bohm and P. K. Schelling,``Analysis of ballistic transport and resonance in the alpha-Fermi-Pasta-Ulam-Tsingou model Phys. Rev. E 106, 024212 (2022) doi.org/10.1103/PhysRevE.106.024212

  3. B. D. Doan and P. K. Schelling, ``Dissipation and adhesion hysteresis between (010) forsterite surfaces using molecular-dynamics simulation and the Jarzynski equality,'' Comp. Mat. Sci. 206, 111259 (2022) doi.org/10.1016/j.commatsci.2022.111259

  4. W. E. Richardson, E. R. Mucciolo, and P. K. Schelling, ``Resistivity size effect due to surface steps on ruthenium thin films computed with a realistic tight-binding model,'' Journal of Applied Physics 130, 195108 (2021) doi.org/10.1063/5.0069046

  5. B. D. Doan, A. R. Dove, and P. K. Schelling, ``Dissipation and adhesion between amorphous FeO nanoparticles,'' J. Aero. Sci. 155, 105742 (2021) doi.org/10.1016/j.jaerosci.2020.105742

  6. K. Barmak, S. Ezzat, R. Gusley, A. Jog, S. Kerdsongpanya, A. Khanya, E. Milosevic, W. Richardson, K. Sentosun, A. Zangiabadi, D. Gall, W. E. Kaden, E. R. Mucciolo, P. K. Schelling, A. C. West, and K. R. Coffey, ``Epitaxial metals for interconnects beyond Cu'', J. Vac. Sci. Tech. A 38, 033406 (2020) doi.org/10.1116/6.0000018

  7. K. Fernando and P. K. Schelling, ``Non-local linear-response functions for thermal transport computed with equilibrium molecular-dynamics simulation,'' J. Appl. Phys. 128, 215105 (2020) doi.org/10.1063/5.0032014

  8. W. C. Tucker, A. R. Dove, and P. K. Schelling, ``Dissipation and plastic deformation in collisions between metallic nanoparticles,'' Comp. Mat. Sci. 161, 215-222 (2019) doi.org/10.1016/j.commatsci.2019.02.004

  9. W. C. Tucker, A. H. Quadery, P. K. Schelling, A. Schulte, R. Blair, W. Kaden, and D. Britt, ``Strong catalytic activity of iron nanoparticles on the surfaces of reduced olivine,'' Icarus 299, 502-512 (2018) doi.org/10.1016/j.icarus.2017.08.027

  10. A. H. Quadery, B. D. Doan, W. C. Tucker, A. Dove, and P. K. Schelling, ``Role of surface chemistry in grain adhesion and dissipation during collisions of silica nanograins,'' The Astrophysical Journal 84, 105 (2017) doi.org/10.3847/1538-4357/aa7890

  11. W. C. Tucker and P. K. Schelling, ``Thermodiffusion in liquid binary alloys computed from molecular-dynamics simulation and the Green-Kubo formalism,'' Comp. Mat. Sci. 124, 54-61 (2016) doi.org/10.1016/j.commatsci.2016.07.012

  12. Abrar Quadery, Shaun Pacheco, Alan Au, Natalie Rizzacasa, Joshua Nichols, Timothy Le, Cameron Glasscock, and Patrick K. Schelling, ``Atomic-scale simulation of space weathering in olivine and orthopyroxene,'' J. Geophys. Res. Planets 120, 643-661 (2015) doi.org/10.1002/2014JE004683

  13. W. C. Tucker and P. K. Schelling, ``Analysis of simulation methodology for calculation of the heat of transport for vacancy thermodiffusion,'' J. Appl. Phys. 116, 023504 (2014) doi.org/10.1063/1.4887121

  14. P. K. Schelling, J. Ernotte, W. C. Tucker, J. W. Halley, and L. Shokeen, ``Molecular-dynamics calculation of the vacancy heat of transport,'' J. Appl. Phys. 116, 023506 (2014) doi.org/10.1063/1.4886577

  15. D. Choi, X. Liu, P. K. Schelling, K. R. Coffey, and K. Barmak, ``Failure of Theoretical Models to Describe Resistivity of Nanometric, Polycrystalline Tungsten Films,'' J. Appl. Phys. 115, 104308 (2014) doi.org/10.1063/1.4868093

  16. W. C. Tucker, L. Shokeen, and P. K. Schelling, ``Atomic-scale simulation of the thermodiffusion of hydrogen in palladium,'' J. Appl. Phys. 114, 063509 (2013) doi.org/10.1063/1.4816961

  17. M. Sheng, P. K. Schelling, and P. Keblinski, ``Heat transfer mechanism across few-layer graphene by molecular dynamics,'' Phys. Rev. B. 88, 045444 (2013) doi.org/10.1103/PhysRevB.88.045444

  18. L. Shokeen and P. K. Schelling, ``Role of electronic-excitation effects in the melting and ablation of laser-excited silicon,'' Comp. Mat. Sci. 67, 316 (2013) doi.org/10.1016/j.commatsci.2012.07.042

  19. P. K. Schelling and T. Le, ``Computational methodology for analysis of the Soret effect in crystals: Application to hydrogen in palladium,'' J. Appl. Phys. 112, 083516 (2012) doi.org/10.1063/1.4758462

  20. Y. Chen, A. Chernatynskiy, D. Brown, P. K. Schelling, E. Artacho, and S. R. Phillpot, ``Critical assessment of classical potentials for MgSiO3 perovskite with application to thermal conductivity calculations,'' Phys. Earth Plan. Inter. 210-211, 75 (2012) doi.org/10.1016/j.pepi.2012.08.002

  21. Z. McDargh and P. K. Schelling, ``Molecular-dynamics approach for determining the vacancy heat of transport,'' Comp. Mat. Sci. 50, 2363 (2011) doi.org/10.1016/j.commatsci.2011.03.014

  22. L. Shokeen and P. K. Schelling, ``Thermodynamics and kinetics of silicon under conditions of strong electronic excitation,'' J. Appl. Phys. 109, 073503 (2011) doi.org/10.1063/1.3554410

  23. L. Shokeen and P. K. Schelling, ``An empirical potential for silicon under conditions of strong electronic excitation,'' Appl. Phys. Lett. 97, 151907 (2010) doi.org/10.1063/1.3499296

  24. P.K. Schelling, ``Thermal conductivity of A-site doped pyrochlore oxides studied by molecular-dynamics simulation,'' Comp. Mat. Sci. 48, 336 (2010) doi.org/10.1016/j.commatsci.2010.01.017

  25. T. Watanabe, S.G. Srivilliputhur, P.K. Schelling, J.S. Tulenko, S.B. Sinnott, and S.R. Phillpot, ``Thermal Transport in Off-stoichiometric Uranium Dioxide by Atomic Level Simulation,'' J. Am. Ceram. Soc. 92, 850 (2009) doi.org/10.1111/j.1551-2916.2009.02966.x

  26. M. Hu, P. Keblinski, and P.K. Schelling, ``Kapitza conductance of silicon-amorphous polyethylene interfaces by molecular-dynamics simulation,'' Phys. Rev. B 79, 104305 (2009) doi.org/10.1103/PhysRevB.79.104305

  27. X.W. Zhou, S. Aubry, R.E. Jones, A. Greenstein, and P.K. Schelling, ``Towards More Accurate Molecular Dynamics Calculations of Thermal Conductivity. Case study: GaN Bulk Crystals,'' Phys. Rev. B 79, 115201 (2009) doi.org/10.1103/PhysRevB.79.115201

  28. S. Aubry, C. Kimmer, A. Skye, and P.K. Schelling, ``Comparison of theoretical and simulation-based predictions of grain-boundary Kapitza conductance in silicon,'' Phys. Rev. B 78, 064112 (2008) doi.org/10.1103/PhysRevB.78.064112

  29. P.K. Schelling, ``Phase behavior and kinetics of a new bond-order potential for silicon,'' Comp. Mat. Sci. 44, 274 (2008) doi.org/10.1016/j.commatsci.2008.03.023

  30. T. Watanabe, S.B. Sinnott, J.S. Tulenko, R.W. Grimes, P.K. Schelling, and S.R. Phillpot, ``Thermal Transport Properties of Uranium Dioxide by Molecular Dynamics Simulation,'' J. Nucl. Mat. 375, 388 (2008) doi.org/10.1016/j.jnucmat.2008.01.016

  31. M. Yao, T. Watanabe, P.K. Schelling. P. Keblinski, D.G. Cahill, and S.R. Phillpot, ``Phonon-defect scattering in doped silicon by molecular-dynamics simulation,'' J. Appl. Phys. 104, 024905 (2008) doi.org/10.1063/1.2959840

  32. A. Skye and P.K. Schelling, ``Thermal resistivity of Si-Ge alloys by molecular-dynamics simulation,'' J. Appl. Phys. 103, 113524 (2008) doi.org/10.1063/1.2936868

  33. T. Watanabe, B. Ni, P.K. Schelling, P. Keblinski, and S.R. Phillpot, ``Thermal Conductance Across Grain Boundaries in Diamond from Molecular Dynamics Simulation,'' J. Appl. Phys. 102, 063503 (2007)

  34. S. Aubry, C. Kimmer, A. Skye, and P.K. Schelling, ``Scattering of phonons from a high-energy grain boundary in silicon: Dependence on angle of incidence,'' Phys. Rev. B 75, 144105 (2007)

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

  36. 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)

  37. A. Bodapati, P.K. Schelling, S.R. Phillpot, and P. Keblinski, ``Vibrations and Thermal Transport in Nanocrystalline Silicon,'' Phys. Rev. B 74, 245207 (2006)

  38. 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)

  39. 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)

  40. 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 ultrananocrystalline diamond thin films,'' J. Appl. Phys. 99, 114301 (2006)

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

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

  43. S. R. Phillpot, P. K. Schelling, and P. Keblinski, ``Interfacial thermal conductivity: Insights from atomic level simulation,'' J. Mat. Sci. 40, 3143 (2005)

  44. 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. 97, 023702 (2005)

  45. 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)

  46. 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)

  47. 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)

  48. S. Sinha, P. K. Schelling, S. R. Phillpot, and K. E. Goodson, ``Nanoscale simulation of heat conduction in semiconductor devices,'' ITHERM 2004 2, 734 (2004)

  49. P. K. Schelling and P. Keblinski, ``Thermal expansion of carbon structures,'' Phys. Rev. B 68, 035425 (2003) doi.org/10.1103/PhysRevB.68.035425

  50. P. K. Schelling and S. R. Phillpot, ``Multiscale simulation of phonon transport in superlattices,'' J. Appl. Phys. 93, 5277 (2003) doi.org/10.1063/1.1561601

  51. 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) doi.org/10.1007/BF02712805

  52. 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) doi.org/10.1063/1.1465106

  53. P. K. Schelling, S. R. Phillpot, and P. Keblinski, ``Comparison of atomic-level simulation methods for computing thermal conductivity,'' Phys. Rev. B 65, 144306 (2002) doi.org/10.1103/PhysRevB.65.144306

  54. 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) doi.org/10.1111/j.1151-2916.2001.tb01127.x

  55. P. K. Schelling and J. W. Halley, ``Analysis of photoluminescence experiments on p-type GaAs electrodes using a drift-diffusion model,'' Phys. Rev. B 64, 04326 (2001) doi.org/10.1103/PhysRevB.64.045326

  56. 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) doi.org/10.1111/j.1151-2916.2001.tb00885.x

  57. P. K. Schelling and J. W. Halley, ``Localization of polarons: a calculation in the adiabatic approximation,'' Phys. Rev. B 62, 3241 (2000) doi.org/10.1103/PhysRevB.62.3241

  58. J. W. Halley, P. K. Schelling, and Y. Duan, ``Simulation methods for chemically specific modeling of electrochemical interfaces,'' Electrochim. Acta 46, 239 (2000)

  59. P. K. Schelling, N. Yu, and J. W. Halley, ``Self-consistent tight-binding atomic-relaxation model of titanium dioxide,'' Phys. Rev. B 58, 1279 (1998)