Recent Publications

  1. "Probing properties of water under confinement: Infrared spectra", M.Sharma, D.Donadio, E.Schwegler and G.Galli, Nano Lett., in press (2008).
  2. "Efficient iterative methods for the calculation of dielectric matrices", H.Wilson, F.Gygi and G.Galli, Phys. Rev. B, in press (2008).
  3. "Electronic Structure of Thiol-Covered Gold Nanoparticles: Au102(MBA)44", Y.Li, G.Galli and F.Gygi, ACS Nano, 2, 1896 (2008).
  4. "Role of dipolar correlations in the infrared spectra of water and ice", W.Chen, M.Sharma, R.Resta, G.Galli and R.Car, Phys. Rev. B 77, 245114 (2008).
  5. "Effect of Nitrogen on the Stability of Silicon Nanocrystals Produced by Decomposition of Alkyl Silanes", N. Zaitseva, S. Hamel, Zu R. Dai, C. Saw, A. Williamson, and G. Galli, J.Phys. Chem. C 112, 3585 (2008).
  6. "Dielectric properties of ice and liquid water from first principle calculations", D. Lu, F. Gygi and G. Galli, Phys. Rev. Lett., 100, 147601(2008).
  7. "Atomistic design of thermoelectric properties of silicon nanowires", T. Vo, A. Williamson, V. Lordi and G. Galli,Nano Lett., 8,1111 (2008).
  8. "Microscopic Characterization of the Interface between Aromatic Isocyanides and Au(111): a First-Principles Investigation", Y. Li, D. Lu, S. A. Swanson, J. C. Scott and G. Galli, J. Phys. Chem. C, 112, 6413 (2008).
  9. "Structural Characterization of Aldehyde-Terminated Self-Assembled Monolayers", A. Riposan, Y.Li, YH. Tan, G. Galli, and G. Liu, J. Phys. Chem. A, 111, 12727 (2007).
  10. "First principles and classical molecular dynamics simulations of solvated benzene", M. Allesch, F. C. Lightstone, E. Schwegler, and G. Galli , J. Chem. Phys. , 128, 014501 (2008).
  11. "Water confined in nanotubes and between graphene sheets: a first principle study", G. Cicero, J. C. Grossman, E. Schwegler, F. Gygi and G. Galli, J. Amer. Chem. Soc., 130, 1871(2008).
  12. "First-principles calculations of the dielectric properties of Si nanostructures", S. Hamel, H. Wilson, A. Williamson, F. Gygi, D. Wack, E. Ratner and G. Galli, Appl. Phys. Lett., 92, 043115 (2008).
  13. "Structural Characterization of Aldehyde-Terminated Self-Assembled Monolayers", A. Riposan, Y. Li, YH. Tan, G. Galli, and G. Liu, J. Phys. Chem. A, 111, 12727 (2007).
  15. "Electronic Properties of MoS2 Nanoparticles", T. Li and G. Galli, J. Phys. Chem. C, 111, 16192 (2007).
  16. "Thermal conductivity of isolated and interacting carbon nanotubes: Comparing results from molecular dynamics and the Boltzmann transport equation", D. Donadio and G. Galli, Phys. Rev. Lett., 99, 255502 (2007).
  17. "Lattice thermal conductivity of nano-porous Si: molecular dynamics study", J.-H. Lee, J. C. Grossman, J. Reed, and G. Galli, Appl. Phys. Lett., 91, 223110 (2007).
  18. "Electronic Structure Calculations in a Uniform Magnetic Field using Periodic Supercells", E. Lee, W. Cai, G. A. Galli, J.Comput.Phys., 226, 1310 (2007).
  19. "Single functional group interactions with individual carbon nanotubes", R. W. Friddle1,M.C. LeMieux1,G.Cicero, A. B. Artyukhin, V. V. Tsukruk, J. C. Grossman, G.Galli, and A. Noy, Nature Nanotechnology, 2, 692 (2007).
  20. "Dissecting hydrophobicity", G. Galli,PNAS., 104, 2557 (2007).[link]
  21. "Structure of hydrophobic hydration of benzene and hexafluorobenzene from first principles", M. Allesch, E. Schwegler and G. Galli J. Phys. Chem. B 111, 1081 (2007).[link]
  22. "Surface structure of CdSe nanorods revealed by combined X-ray absorption fine structure measurements and ab initio calculations", D. Aruguete, M. A. Marcus, L-Shi. Li, A. J. Williamson, S. Fakra, F. Gygi,G. Galli and A. P. Alivisatos, J. Phys. Chem. C, 111, 75 (2007). [link]
  23. "Light emitting silicon nanocrystals and photonic structures in silicon nitride", L. Dal Negro, J. H. Yi, J.Michael, L. C. Kimerling, S. Hamel, A. Williamson, G. Galli, IEEE Nanophotonics, 12, 1151 (2006).
  24. "X-ray absorption spectra of water from first principles calculations", D. Prendergast and G.Galli, Phys. Rev .Lett., 96, 215502 (2006).[link]
  25. "Light emission from silicon rich nitride nanostructures", L. Dal Negro, J. H. Yi, L. C. Kimerling, S. Hamel, A. Williamson and G. Galli, Appl. Phys. Lett., 88, 183103 (2006).[link]
  26. "Adhesion of single functional groups to individual carbon nanotubes: Electronic effects probed by ab-initio calculations", G. Cicero, J. C. Grossman and G. Galli, Phys. Rev. B, 74, 035425 (2006).[link]
  27. "First principles simulations of the structural and electronic properties of silicon nanowires", T. Vo, A. J. Williamson and G. Galli, Phys. Rev. B, 74, 045116 (2006).[link]
  28. "Carbon under extreme conditions: phase boundaries and electronic properties from first principles theory", A. A. Correa, S. Bonev and G. Galli, Proc. Nat'l Acad. of Sci., 103, 1204, (2006). [link]
  29. "Size and structure dependence of carbon monoxide chemisorption on cobalt clusters", F.Reboredo and G.Galli, J. Phys. Chem. B, 110, 7979 (2006).[link]
  30. "Wetting behavior of low-index cubic SiC surfaces", A.Catellani, G.Cicero and G.Galli, J. Chem. Phys., 124, 024707 (2006).[link]
  31. "Light-emitting silicon-rich nitride systems and photonic structures", L. Dal Negro, J. H. Yi, M. Hiltunen, J. Michel, L. C. Kimerling, S. Hamel, A. J. Williamson, G. Galli, T.-W. F. Chang, V. Sukhovatkin, E. H. Sargent, J. Experimental Nanoscience , 1, 29 (2006). [link]