Barnett RL, Maragakis P, Turner A, Fyta M, Kaxiras E. Multiscale model of electronic behavior andlocalization in stretched dry DNA. J. Mater. Sci. 2007;42 :8894.
Mo Y, Kaxiras E. Semiconducting cyanide-transition-metal nanotubes. Small. 2007;3 :1253.
Quek SY, Biener MM, Biener J, Bhattacharjee J, Friend CM, Waghmare UV, Kaxiras E. Structure of incommensurate gold sulfide monolayer on Au(111). J. Chem. Phys. 2007;127 :104704.
Meng S, Kaxiras E, Zhang Z. Water wettability of close-packed metal surfaces. J. Chem. Phys. 2007;127 :244710.
Zhu WG, Kaxiras E. Electronic structure of Pd-covered (10,0) carbonnanotube. Phys. Stat. Sol. B. 2006;243 :2164.
Mitev P, Evangelakis GA, Kaxiras E. Embedded atom method potentials employing a faithful density representation. Modelling Simul. Mater. Sci. Eng. 2006;14 :721.
Guo JD, Mo Y, Kaxiras E, Zhang Z, Weitering HH. Formation of monatomic Fe chains on vicinal Cu(111)surfaces: An atomistic view. Phys. Rev. B. 2006;73 :193405.
Zhu WG, Kaxiras E. The nature of contact between Pd leads and semiconducingcarbon nanotubes. Nano Lett. 2006;6 :1415.
Chelikowsky JR, Kaxiras E, Wentzcovitch RM. Theory of spintronic materials. Phys. Stat. Sol. B. 2006;243 :2133.
Meng S, Zhang Z, Kaxiras E. Tuning solid surfaces from hydrophobic to superhydrophilicby submonolayer surface modification. Phys. Rev. Lett. 2006;97 :036107.
Quek SY, Friend CM, Kaxiras E. Active role of buried ultrathin oxide layers in adsorptionof O_2 on Au films. Surf. Sci. 2006;600 :3388.
Quek SY, Neaton JB, Hybertsen MS, Kaxiras E, Louie SG. First-principles studies of the electronic structureof cyclopentene on Si(001): density functional theory and GW calculations. Phys. Stat. Sol. B. 2006;243 :2048.
Fyta MG, Melchionna S, Kaxiras E, Succi S. Multiscale coupling of molecular dynamics and hydrodynamics:Application to DNA translocation through a nanopore. Multiscale Modeling and Simulation. 2006;5 :1156.
Quek SY, Biener MM, Biener J, Bhattacharjee J, Friend CM, Waghmare UV, Kaxiras E. Rich coordination chemistry of Au adatoms in gold sulfide monolayer on Au(111). J. Phys. Chem. B Letters. 2006;110 :15663.
Zhu WG, Kaxiras E. Schottky barrier formation at a carbon nanotube-metal junction. Appl. Phys. Lett. 2006;89 :243107.
Kaxiras E, Tsolakidis A, Zonios G, Meng S. Structural model of eumelanin. Phys. Rev. Lett. 2006;97 :218102.
Barnett R, Demler E, Kaxiras E. Electron-phonon interaction in ultrasmall-radius carbon nanotubes. Phys. Rev. B. 2005;71 :035429.
Lu G, Kaxiras E. Hydrogen embrittlement of aluminum: The crucial role of vacancies. Phys. Rev. Lett. 2005;94.
Mo Y, Varga K, Kaxiras E, Zhang Z. Kinetic pathway for the formation of Fe nanowires on stepped Cu(111) surfaces. Phys. Rev. Lett. 2005;94.
Choly N, Lu G, E W, Kaxiras E. Multiscale simulations in simple metals: A density-functional-based methodology. Phys. Rev. B. 2005;71 :094101.