Publications by Year: 2010

Chang CL, Sankaranarayanan SKRS, Ruzmetov D, Engelhard MH, Kaxiras E, Ramanathan S. Compositional tuning of ultrathin surface oxides on metal and alloysubstrates using photons: Dynamic simulations and experiments. Phys. Rev. B. 2010;81 :085406.
Meng S, Kaxiras E. Electron and Hole Dynamics in Dye-Sensitized Solar Cells:Influencing Factors and Systematic Trends. NanoLett. 2010;10 :1238.
Chen HP, Kalia RK, Kaxiras E, Lu G, Nakano A, Nomura K, van Duin ACT, Vashishta P, Yuan ZS. Embrittlement of Metal by Solute Segregation-Induced Amorphization. Phys. Rev. Lett. 2010;104 :155502.
Bernaschi M, Fatica M, Melchionna S, Succi S, Kaxiras E. A flexible high-performance Lattice Boltzmann GPU code for thesimulations of fluid flows in complex geometries. Concurrency Computat.: Pract. Exper. 2010;22 :1.
Melchionna S, Bernaschi M, Succi S, Kaxiras E, Rybicki FJ, Mitsouras D, Coskun AU, Feldman CL. Hydrokinetic approach to large-scale cardiovascular blood flow. Comp. Phys. Comm. 2010;181 :462.
Baker TA, Friend CM, Kaxiras E. Local Bonding Effects in the Oxidation of CO on Oxygen-CoveredAu(111) from Ab Initio Molecular Dynamics Simulations. J. Chem. Theory Comput. 2010;6 :279.
Manousakis E, Ren J, Meng S, Kaxiras E. Is the nature of magnetic order in copper-oxides and iron-pnictides different?. Sol. St. Comm. 2010;150 :62.
Agapito LA, Kioussis N, Kaxiras E. Electric-field control of magnetism in graphene quantum dots: Ab initio calculations. Phys. Rev. B. 2010;82 :201411.
Wang WL, Kaxiras E. Graphene hydrate: theoretical prediction of a new insulating form of graphene. New J. Phys. 2010;12 :125012.
Baker TA, Kaxiras E, Friend CM. Insights from Theory on the Relationship Between Surface Reactivityand Gold Atom Release. Top. Catal. 2010;53 :365.
Peters A, Melchionna S, Kaxiras E, Latt J, Sircar J, Bernaschi M, Bisson M, Succi S. Multiscale simulation of cardiovascular flows on the IBM Bluegene : full heart-circulation system at near red-blood cell resolution. 2010 ACM/IEEE International Conference for High Performance Computing, Networking, Storage and Analysis. 2010;doi: 10.1109/SC.2010.33.
Ren J, Kaxiras E, Meng S. Optical properties of clusters and molecules from real-time time-dependentdensity functional theory using a self-consistent field. Molec. Phys. 2010;108 :1829.