Giulia Galli is a Professor of Chemistry at the University of California, Davis, and Associate Faculty at the Lawrence Livermore National Laboratory, where she was the head of the Quantum Simulations Group (http://www.llnl.gov/qsg/) from 2000 to 2005. She received a Ph.D. in Physics from the International School of Advanced Studies in Trieste, Italy in 1986. She is a Fellow of the American Physical Society and the recipient, in 2000, of a Department of Energy Award for “Technical Excellence in Advanced Simulations”. In 2004 she received the Lawrence Livermore Science and Technology Award. Her current research activity is focused on quantum simulations of systems and processes relevant to condensed matter physics, physical chemistry, materials and nano-science.
“Standard model for liquid water withstands X-ray probe”, D.Prendergast and G. Galli (submitted). “Adhesion of single functional groups to individual carbon nanotubes: Electronic effects probed by ab-initio calculations”, G.Cicero, J.C.Grossm and and G.Galli (submitted). “First principles simulations of the structural and electronic properties of silicon nanowires”, T.Vo, A.Williamson and G.Galli (submitted). “Surface structure of CdSe rods revealed by combined X-ray absorption fine structure (EXAFS) measurements and ab-initio calculations”, D. M. Aruguete, M. A. Marcus, L.-shi Li, A. Williamson, S. Fakra, F. Gygi, G.Galli., and A. P. Alivisatos (submitted).
“Carbon under extreme conditions: phase boundaries and electronic properties from first principles theory”, A..Correa, S.Bonev and G.Galli, Proceedings of the National Academy of Science 103, 1204 (2006).
“Size and structure dependence of carbon monoxide chemisorption on cobalt clusters”, F.Reboredo and G.Galli (submitted).
“Wetting behavior of low-index cubic SiC surfaces”, A.Catellani, G.Cicero and G.Galli , J.Chem.Phys. 124, 024707 (2006).
“Dielectric response of periodic systems from Quantum Monte Carlo calculations”, P.Umari, A.Williamson, G.Galli and N.Marzari, Phys. Rev. Lett. 95, 207602 (2005).
“Broad band near infrared light emission from silicon rich nitride nanostructures”, L. Dal Negro, J. H. Yi, L.C. Kimerling, S. Hamel, A. Williamson, G. Galli Appl. Phys. Lett. 2006 (accepted).
“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, J.Experimental Nanoscience 2006 (in press).
“Imperfect crystal and unusual semiconductor: Boron, a frustrated element”, T.Ogitsu, F.Gygi, J.Reed and G.Galli (submitted).
“Ab initio simulation in extreme conditions”, F. Gygi and G. Galli, Materials Today Nov.2005 issue, p. 26. [Invited review.]
“Optimized Materials from First-Principles: are we there yet?”, G. Galli and F. Gygi, J. Phys. Conf. Series 16, 220 (2005). [Invited review.]
“Doping the undopable”, G.Galli, Nature 436, 32 (2005).
“The electronic structure of water within Density Functional Theory”, D.Prendergast, J.Grossman, and G.Galli, J.Chem.Phys. 123, 014501 (2005).
“Electron emission from diamondoids: a diffusion quantum monte carlo study”, N.Drummond, A.Williamson, R.Needs and G.Galli, Phys.Rev.Lett. 95, 096801 (2005).
“Theoretical study of biotin adsorption on the clean and hydroxylated Si-SiC(001) surface”, Y.Kanai, G.Cicero, A.Selloni, R.Car and G.Galli, J.Phys.Chem.B 109, 13656 (2005).
“Growth of carbon nanotubes on iron nanoparticle : microscopic mechanism from a- initio molecular dynamics”, J.-Y. Raty, F,Gygi and G.Galli , Phys.Rev.Lett. 95, 096103 (2005). [Article featured on the cover.]
“Water at a hydrophilic solid surface probed by first principles molecular dynamics: inhomogeneous, thin layers of dense fluid”, G.Cicero, J.Grossman, A.Catellani and G.Galli, J.Amer.Chem.Soc.127, 6830 (2005).
“Ab-initio studies of phase transitions and metallization of compressed hydrogen”, A.Bonev, T.Ogistu, E.Schwegler and G.Galli, Lecture Series on Computer and Computational Sciences (in press).
“First principles studies of nanodiamond opctical and electronic properties”, J.-Y.Raty and G.Galli, Comp. Phys.Comm. 169, 14 (2005).
“A first principles molecular dynamics study of the calcium ion in water”, F.Lighstone, E.Schwegler, M.Allesch, F.Gygi and G.Galli, Chem.Phys.Chem. 6, 1745 (2005).
“Theory of alkyl-terminated silicon quantum dots”, F.Reboredo and G.Galli, J.Phys.ChemB. 109, 1072 (2005).
“A quantum fluid of metallic hydrogen suggested by first-principles calculations”, S.Bonev, E.Schwegler, T.Ogitsu and G.Galli, Nature 431, 669 (2004). [Article featured on the cover].
“Self-healing of CdSe nanocrystals: first principles calculations”, A.Puzder, A.Williamson, F.Gygi and G.Galli, Phys.Rev.Lett 92, 217401 (2004).
“The effect of organic ligand binding on the growth of CdSe nanoparticles probed by ab-initio calculations”, A.Puzder, A.Williamson, N.Zaitseva, G.Galli, L.Manna and A.P.Alivisatos, Nanoletters 4, 2361 (2004).
“Optical properties of Silicon clusters in the presence of water: a theoretical study”, D.Prendergast, J.Grossman, A.Williamson, J.-L.Fattbert and G.Galli, J.Amer.Chem.Soc. 126, 13827 (2004).
“Chemisorption on Nanoparticles:An Alternative Mechanism for Hydrogen Storage", A.Williamson, F.Reboredo and G.Galli, Appl. Phys. Lett. 85, 2917 (2004).
“Atomic control of water interaction with bio-compatible surfaces: The case of SiC(001)”, G.Cicero, A.Catellani and G.Galli, Phys.Rev.Lett 93, 016012 (2004).
“Quantum Simulations as a predictive tool for nanoscience”, G.Galli and F.Gygi, Handbook of Materials Modeling”, Vol. I, page 1, 2005 (Springer, Edited by S.Yip).
“Experimental and theoretical structure determination of the b-SiC c(4x2) surface reconstruction”, V.Aristov, P.Soukiassian, A.Catellani, R. Di Felice and G.Galli, Phys.Rev.B 69, 245326 (2004).
“Interaction of water molecules with SiC surfaces” G.Cicero, A.Catellani and G.Galli, J.Phys.Chem. B 108, 16518 (2004).
“Quantum and classical molecular dynamics simulations of hydrophobic hydration structure around small solutes”, J.Grossman, E.Schwegler and G.Galli, J.Phys.Chem. B 108, 15865 (2004).
“Computational engineering of the stability and optical gaps of SiC quantum dots”, F.Reboredo, L.Pizzagalli and G.Galli, Nano Lett. 4, 801 (2004).
“Solution synthesis of Germanium Nanocrystals: Success and Open challenges”, D. Gerion, N.Zaitseva, C.Saw, M.F.Casula, S.Fakra, T.Van Buuren and G.Galli, Nano Lett. 4, 597 (2004).
“Probing the electronic density of states of germanium nanoparticles: a method for determining atomic structure”, A.Williamson, C.Bosedt, T.Van Buuren, T.M.Willey, L.Terminello, L.Pizzagalli and G.Galli, Nano Lett. 4, 1041 (2004).
“Ab-initio calculations in a uniform magnetic field using periodic supercells”, W.Cai and G.Galli, Phys.Rev.Lett 92, 186402 (2004).
“Optical properties of passivated silicon nanoclusters: the role of synthesis”, E. Draeger, J.C.Grossman, A.J. Williamson, and G. Galli, J.Chem.Phys. 120, 10807 (2004).
“Insulator to metal transition in fluid hydrogen”, R.Q.Hood and G.Galli J.Chem.Phys. 120, 5691 (2004).
“Structural and Electronic Properties of Isolated Nanodiamonds: a Theoretical Perspective”, G. Galli and J.-Y. Raty, in “Synthesis, Properties and Applications of Ultrananocrystalline Diamond”, NATO Science Series II: Mathematics, Physics and Chemistry, Vol. 192, 2005, Edited by D. Gruen, O.Shenderova, and A.; Vul', Alexander.
“Early chemistry in hot and dense nitro-methane: Molecular dynamics simulations”, M. Riad Manaa, Evan J. Reed, Laurence E. Fried, G. Galli, and F. Gygi, J.Chem.Phys 120, 10146 (2004).
“Ab-initio simulations of dense liquid deuterium: comparison with gas gun shock wave experiments”, S.Bonev, B.Militzer and G.Galli, Phys. Rev. B 69, 014101 (2004).
“First principles simulations of rigid water”, M.Allesch, E.Schwegler, F.Gygi and G.Galli, J.Chem.Phys. 120, 5192 (2004).
“Towards an assessment of the accuracy of Density Functional Theory for first principles simulations of water”, J.Grossman, E.Schwegler, E.Draeger, F.Gygi and G.Galli, J.Chem.Phys. 120, 300 (2004).
“Towards an assessment of the accuracy of Density Functional Theory for first principles simulations of water II”, E.Schwegler, J.Grossman, F.Gygi and G.Galli, J.Chem.Phys. 121, 5400 (2004).
“Structure and bonding of dense liquid oxygen from first-principles simulations”, B.Militzer, F.Gygi and G.Galli, Phys.Rev.Lett. 91, 265503 (2003).
“Nanodiamonds”, J-Y. Raty and G.Galli, Dekker Encyclopedia of Nanoscience, Taylor & Francis Edts., p. 2329- 2338 (2004).
“Optically activated functionalization reactions in Si quantum dots”, F.Reboredo, E.Schwegler and G.Galli, J.Amer.Chem.Soc. 125, 15243 (2003).
“Ultradispersivity of diamond at the nanoscale”, J-Y Raty and G.Galli, Nature Materials 2, 792 (2003).
“The role of surface reconstructions on quantum confinement in semiconductor nanocrystals “, A. Puzder, A.J. Williamson, F. Reboredo, and G. Galli , Phys.Rev.Lett. 91, 157405 (2003).
“Melting of Lithium Hydride Under Pressure” T.Ogitsu, E. Schwegler, F. Gygi, and G. Galli, Phys.Rev.Lett. 91, 175502 (2003).
“Hydrogen falls into line”, R.M.Martin and G.Galli, Nature 423, 595 (2003).
“High-pressure molecular phases of solid carbon dioxide”, S. A. Bonev, F. Gygi, T. Ogitsu, and G. Galli , Phys. Rev. Lett. 91, 065501 (2003).
“Calculation of optical spectra of hydrogenated Si clusters with the Bethe-Salpeter equation: comparison to time-dependent LDA”, L. X. Benedict, A. Puzder, A. Williamson, J. Grossman, G. Galli, J. E.Klepeis, J-Y Raty, and O. Pankratov, Phys. Rev. B 68, 085310 (2003).
“Synthesis Dynamics of Passivated Silicon Nanoclusters”, E. Draeger, J. Grossman, A. Williamson, and G. Galli, Phys. Rev. Lett. 90, 167402 (2003).
“Optical emission of silicon nanocrystals”, A. Puzder, A.Williamson, J. Grossman, and G. Galli J.Amer.Chem.Soc. 125, 2786 (2003).
“Quantum Confinement and fullerene-like surface reconstruction in nanodiamond”, J-Y. Raty, G. Galli, A.Van Buuren, and L. J. Terminello, Phys. Rev. Lett. 90, 037401 (2003).
“Polaron formation and symmetry breaking”, L.Zuppiroli, A.Bieber, D.Michoud, G.Galli, F.Gygi , N.M.Bussac and J.J.Andre, Chem.Phys.Lett. 374, 7 (2003).
“Accurate Predictions of Nanostructure Optical Properties: Application to Silicon Quantum Dots”, A. J. Williamson, J.C. Grossman, R.Q. Hood, A. Puzder, and G. Galli, Phys. Rev. Lett. 89, 196803 (2002).
“Surface control of optical properties of silicon nanoclusters”, A. Puzder, A. J. Williamson, J. C. Grossman, and G. Galli, J. Chem. Phys. 117, 6721 (2002).
“Simulation of semiconductor nanostructures”, A. Puzder, A. Williamson, J. Grossman, and G. Galli, Phys. Stat. Sol. B 233, 96 (2002).
“Surface reconstruction effects on atomic properties of semiconductor nanoparticles”, L. Pizzagalli and G. Galli, Mat. Sci. and Eng. B 96, 86 (2002).
“Si and H adsorption on the silicon terminated SiC(001) surface: an ab-initio study”, A. Catellani, L. Pizzagalli, and G. Galli, Mat. Sci. and Eng. B 96, 132 (2002).
“Passivation effects of silicon nanoclusters”, A. Puzder, A. Williamson, J. Grossman, and G. Galli, Mat. Sci. and Eng. B 96, 80 (2002).
“Surface Chemistry of silicon nanoclusters”, A. Puzder, A. J. Williamson, J. C. Grossman and G. Galli, Phys. Rev. Lett. 88, 097401 (2002).
“Reply to comment on dissociation of water under pressure”, E. Schwegler, G. Galli, F. Gygi and R. Hood, Phys. Rev. Lett 89, 199602 (2002).
“Electronic excitations and the compressibility of deuterium”, F. Gygi and G. Galli, Phys. Rev.B-RC65, 2201100 (2002).
“Liquid-liquid phase transition in elemental carbon: a first-principles investigation”, C. J. Wu, J. Glosli, G. Galli, and F. Ree, Phys. Rev. Lett. 89, 135701 (2002).
“Theoretical studies of SiC surfaces”, A. Catellani and G. Galli, Progress in Surface Science 69, 101 (2002).
“Future directions in solid state chemistry: report of the NSF-sponsored workshop”, R. J. Cava, F. J. DiSalvo, L.E. Brus, K. R. Dunbar, C. B. Gorman, S. M. Haile, L. V. Interrante, J. L. Musfeldt, A. Navrotsky, R. G. Nuzzo, W. E. Pickett, A. P. Wilkinson, C. Ahn, J. W. Allen, P. C. Burns, G. Ceder, C. E.D. Chidsey, W. Clegg, E. Coronado, H. Dai, M. W. Deem, B. S. Dunn, G. Galli, A. J. Jacobson, M. Kanatzidis, W. Lin, A. Manthiram, M. Mrksich, D. J. Norris, A. J. Nozik, X. Peng, C. Rawn,D. Rolison, D. J. Singh, .H. Toby, S.Tolbert, U. B. Wiesner, P. M. Woodward, P. Yang, Solid State Chemistry 30, 1 (2002).
“Structure and stability of germanium nanoparticles”, L. Pizzagalli, G. Galli, J. Klepeis, and F. Gygi, Phys. Rev. B 63, 165324 (2001).
“A first principles molecular dynamics simulation of the hydrated magnesium ion”, F. Lightstone, E. Schwegler, G. Galli, and F. Gygi, Chem. Phys. Lett. 343, 549 (2001).
“Conformational dynamics of the dimethyl phosphate anion in solution”, E. Schwegler, G. Galli, and F. Gygi, Chem. Phys. Lett. 342, 434 (2001).
“Dissociation of water under pressure”, E. Schwegler, G. Galli, F.Gygi, and R.Hood, Phys. Rev. Lett. 87, 265501 (2001).
“Defects at the carbon terminated SiC (001) surface”, A. Catellani and G. Galli, Diamond and Related Materials 10, 1259 (2001).
“Structural models of amorphous carbon and its surfaces by tight-binding molecular dynamics”, R. Haerle, A. Baldereschi, and G. Galli, J. Non Cryst. Solids 266, 740 (2000).
“Theoretical study of Si and N adsorption on the Si terminated SiC(001)”, L. Pizzagalli, A. Catellani, G. Galli, F. Gygi, and A. Baratoff, Surf. Rev. Lett. 6, 1143 (2000).
“Physical properties of cubic SiC(001) surfaces from first principles simulations”, G. Galli, L. Pizzagalli, A. Catellani, F. Gygi, and A. Baratoff, App. Surf. Sci. 162, 1 (2000).
“Solvation of Na+ in water: first principles molecular dynamics”, J.White, E. Schwegler, G. Galli, and F. Gygi, J. Chem. Phys. 113, 4668 (2000).
“Water under pressure”, E. Schwegler, G. Galli, and F.Gygi, Phys. Rev. Lett. 84, 2429 (2000).
“Ab-initio simulations of deuterium under pressure”, G. Galli, R. Hood, A. Hazi, and F. Gygi, Phys. Rev. B 61, 909 (2000).
“Large scale electronic structure calculations using linear scaling methods”, G. Galli, Phys. Stat. Sol. 217 (2000).
“Carbon lines on SiC (001) surfaces”, A. Catellani, G. Galli, and P. Rigolli, Phys. Rev. B-RC 62, 4794 (2000).