Publications

2005
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.
2004
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.
2003
Remediakis IN, Kaxiras E, Chen M, Friend CM. Dinitrosyl formation as an intermediate stage of the reduction of NO in the presence of MoO3. J. Chem. Phys. 2003;118 :6046.
Choly N, Kaxiras E. Fast method for force computations in electronic structure calculations. Phys. Rev. B. 2003;67 :155101.
Elstner M, Cui Q, Munih P, Kaxiras E, Frauenheim T, Karplus M. Modeling Zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis. J. Comput. Chem. 2003;24.
2002
Lu G, Orlikowski D, Park I, Politano O, Kaxiras E. Energetics of hydrogen impurities in aluminum and their effect on mechanical properties. Phys. Rev. B. 2002;65 :064102.
Maragakis P, Andreev S, Brumer Y, Reichman DR, Kaxiras E. Adaptive nudged elastic band approach for transition state calculations. J. Chem. Phys. 2002;117 :4651.
Lu G, Kaxiras E. Can vacancies lubricate dislocation motion in aluminum?. Phys. Rev. Lett. 2002;89 :105501.
Maragakis P, Barnett RL, Kaxiras E, Elstner M, Frauenheim T. Electronic structure of overstretched DNA. Phys. Rev. B. 2002;66 :241104.
Margetis D, Kaxiras E, Elstner M, Frauenheim T, Manaa MR. Electronic structure of solid nitromethane: Effects of high pressure and molecularvacancies. J. Chem. Phys. 2002;117 :788.

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