The Ab initio Nanoscience Group for Simulation and Theoretical Research on Materials is located within the Chemistry Department at the University of California Davis and headed by Prof. Giulia Galli. We develop and use quantum mechanical simulation tools to understand and predict the properties and behavior of materials (solids, liquids and nanostructures) at the microscopic scale.
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Most recent publications
"Probing properties of water under confinement: Infrared spectra", M.Sharma, D.Donadio, E.Schwegler and G.Galli, Nano Lett., in press (2008).
"Efficient iterative methods for the calculation of dielectric matrices", H.Wilson, F.Gygi and G.Galli, Phys. Rev. B, in press (2008).
"Electronic Structure of Thiol-Covered Gold Nanoparticles: Au102(MBA)44", Y.Li, G.Galli and F.Gygi, submitted (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).
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Incite allocation by DOE awarded in January 2008[details][in the news]
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Quantum Simulations of Materials and Nanostructure: SciDAC grant awarded to UCD-led team in September 2006 [ project website]. Our collaborators are Z.Bai, Francois Gygi and Warren Pickett at UCD, Wei Cai at Stanford University, David Ceperley at UIUC, Nicola Marzari at MIT, Nicola Spaldin at UCSB and J-L. Fattebert, Eric Schweglerat LLNL. [more info][in UCD news]