Recent Publications

  • "Structure, stability and electronic properties of nanodiamonds", G.Galli, to appear in: Springer Series on “Carbon materials: Chemistry and Physics” (series Editors: F. Catadldo and P. Milani) (in press).
  • "Nucleation of tetrahedral solids: A molecular dynamics study of supercooled liquid silicon", T. Li, D. Donadio and G. Galli, J. Chem. Phys. (in press).
  • "The 1,4-Phenylenediisocyande Dimer: Gas-phase properties and insights into organic self-assembled monolayers", R. P. Steele , R. A. DiStasio Jr., M. Head-Gordon, Y. Li and G. Galli, Phys. Chem. Chem. Phys. (in press).
  • "The nature and strength of interlayer binding in graphite" L. Spanu, S. Sorella, G. Galli, Phys.Rev. Lett.103, 196401 (2009).
  • "High energy excitations in silicon nanoparticles" , A. Gali, M. Vörös, D. Rocca, G. Zimanyi and G. Galli, Nano Lett. 9, 3780 (2009).
  • "Surface Induced Crystallization in Supercooled Tetrahedral Liquid", T. Li, D. Donadio, L. Ghiringhelli and G. Galli, Nature Materials 8, 726 (2009).
  • "Ab initio calculation of van der Waals bonded molecular crystals", D. Lu, Y. Li, D. Rocca and G. Galli, Phys. Rev. Lett. 102, 206411 (2009).
  • "Atomistic simulations of heat transport in silicon nanowires", D. Donadio and G. Galli, Phys. Rev. Lett. 102, 195901 (2009).
  • "Theoretical investigation of methane under pressure", L. Spanu, D. Donadio, D. Hohl and G. Galli, J. Chem.Phys. 130, 164520 (2009).
  • "Calculation of quasi-particle energies of aromatic self-assembled monolayers on Au(111)", Y. Li, D. Lu and G. Galli, J. Chem. Theory Comput., 5, 881, 2009
  • "Water confined in carbon nanotubes: Magnetic response and proton chemical shieldings", P. Huang; E. Schwegler and G. Galli, J.Phys. Chem. C 113, 8696 (2009)
  • "Iterative calculations of dielectric eigenvalue spectra", .H. F. Wilson, D. Lu, F.Gygi and G. Galli, Phys. Rev. B. 79, 245106 (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)
  • "Nanoporous Si as an efficient thermoelectric material", J-H. Lee, G. Galli and J. Grossman, Nano Lett., 8, 3750 (2008).
  • "Melting of ice under pressure", E.Schwegler, M.Sharma, F.Gygi and G.Galli, PNAS, 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, Z. 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).