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.

Tsolakidis A, Kaxiras E. A TDDFT study of the optical response of DNA bases, base pairs and their tautomers in the gas phase. J. Phys. Chem. A. 2005;109.

Quek SY, Biener MM, Biener J, Friend CM, Kaxiras E. Tuning electronic properties of novel metal oxide nanocrystals using interface interactions:MoO3 monolayers on Au(111). Surface Sci. Lett. 2005;577.

Lu G, Maragakis P, Kaxiras E. Carbon nanotube interaction with DNA. Nano Lett. 2005;5 :897.

Lu G, Tadmor E, Kaxiras E. From electrons to finite elements: A concurrent multiscale approach formetals. Phys. Rev. B. 2005;73 :024108.

Frankcombe TJ, Kroes GJ, Choly NI, Kaxiras E. Orbital-free density functional theory applied to NaAlH4. J. Phys. Chem. B. 2005;109 :16554.

Barnett R, Demler E, Kaxiras E. Superconducting and charge-density wave instabilities in ultrasmall-radius carbon nanotubes. Solid State Comm. 2005;135 :335.

Zhu WG, Weitering HH, Wang EG, Kaxiras E, Zhang Z. Contrasting Growth Modes of Mn on Ge(100) and Ge(111) Surfaces: Subsurface Segregation versus Intermixing. Phys. Rev. Lett. 2004;93 :126102.

Remediakis IN, Guedj C, Kelires PC, Grutzmacher D, Kaxiras E. Modeling of the carbon-rich c(4x4) reconstruction on Si(100). Surface Science. 2004;554.

Mo Y, andE.Kaxiras MZB. Sulfur point defects in crystalline and amorphous silicon. Phys. Rev. B. 2004;70 :205210.