Recent Publications

  • "Nucleation of tetrahedral solids: A molecular dynamics study of supercooled liquid silicon", T. Li, D.Donadio and G.Galli, J. Chem. Phys. (accepted)
  • " The 1,4-Phenylenediisocyande Dimer: Gas-phase properties and insights into organic self-assembled", R. P. Steele , R. A. DiStasio Jr., M. Head-Gordon, Y. Li and G. Galli, Phys.Chem.Chem.Phys., (in press).
  • "High energy excitations in silicon nanoparticles" , A. Gali, Adam, M.Vörös, D.Rocca, G. Zimanyi, and G.Galli, Nanolett. 2009 (in press).
  • "Iterative calculations of dielectric eigenvalue spectra", Hugh F. Wilson, Deyu Lu, Francois Gygi Phys. Rev. B. 79, 245106 (2009).
  • "Ab initio calculation of van der Waals bonded molecular crystals", Deyu Lu, Yan Li, Dario Rocca and Giulia Galli, Phys. Rev. Lett. 102, 206411 (2009).
  • "Surface Induced Crystallization in Supercooled Tetrahedral Liquid", T.Li, D.Donadio, L.Ghiringhelli and G.Galli, Nature Materials 8, 726 (2009).
  • "Atomistic simulations of heat transport in silicon nanowires", Davide Donadio and Giulia Galli, Phys.Rrev. Lett. 102, 195901 (2009)
  • "Theoretical investigation of methane under pressure", Leonardo Spanu, Davide Donadio, Detlef Hohl and and Giulia Galli, J.Chem.Phys. (accepted).
  • "Water confined in carbon nanotubes: Magnetic response and proton chemical shieldings" Patrick Huang; Eric Schwegler,and Giulia Galli, J.Phys. Chem. C 113, 8696 (2009)
  • "Electronic effects in the IR spectrum of water under confinement",D. Donadio, G. Cicero, E. Schwegler, M. Sharma and G.Galli, J. Phys. Chem. B., 113, 4170 (2009)
  • "Imperfect crystal and unusual semi-conductor: Boron,a frustrated element", T. Ogitsu, F.Gygi, J. Reed,Y. Motome, E. Schwegler, and G.Galli, J. Amer. Chem. Soc. 131 (5), 1903 (2009)
  • "Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111)", Y. Li, D. Lu and G. Galli, JCTC, 5, 881, 2009
  • "Nanoporous Si as an efficient thermoelectric material", J-H. Lee, G. Galli and J. Grossman, Nanolett., 8, 3750 (2008).
  • "Melting of ice under pressure", E.Schwegler, M.Sharma, F.Gygi and G.Galli, Proc. Nat'l Acad. 105, 14779 2008 .
  • "Probing properties of water under confinement: Infrared spectra", M.Sharma, D.Donadio, E.Schwegler and G.Galli, Nano Lett., 8, 2959 (2008).
  • "Efficient iterative methods for the calculation of dielectric matrices", H.Wilson, F.Gygi and G.Galli, Phys. Rev. B, 78,113303 (2008).
  • "Electronic Structure of Thiol-Covered Gold Nanoparticles: Au102(MBA)44", Y.Li, G.Galli and F.Gygi, ACS Nano, 2, 1896 (2008).
  • "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).
  • "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).
  • "Dielectric properties of ice and liquid water from first principle calculations", D. Lu, F. Gygi and G. Galli, Phys. Rev. Lett., 100, 147601(2008).
  • "Atomistic design of thermoelectric properties of silicon nanowires", T. Vo, A. Williamson, V. Lordi and G. Galli,Nano Lett., 8,1111 (2008).
  • "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).
  • "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).
  • "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).
  • "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).