Numbers refer to the paper index in the list of Publications.
    1. "Topological Frustration in Graphene Nanoflakes: Magnetic Order and Spin Logic Devices"
      W.L. Wang, O.V. Yazyev, S. Meng and E. Kaxiras, Phys. Rev. Lett. 102, 157201 (2009).
    1. "Comment on 'Ab initio Electronic and Optical Properties of the N-V-Center in Diamond'"
      A. Gali and E. Kaxiras, Phys. Rev. Lett. 102, 149703 (2009).
    1. "Natural dyes adsorbed on TiO2 nanowire for photovoltaic applications: Enhanced light absorption and ultrafast electron injection"
      S. Meng, J. Ren, and E. Kaxiras, Nano Lett. 8, 3266-3272 (2008).
    1. "Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors"
      A. Gali, M. Fyta, and E. Kaxiras, Phys. Rev. B 77, 155206 (2008).
      ERRATUMM
      A. Gali, M. Fyta, and E. Kaxiras, Phys. Rev. B 78, 239902 (2008).
    1. "Size limits on doping phosphorus into silicon nanocrystals"
      T.L. Chan, M.L. Tiago, E. Kaxiras, and J.R. Chelikowsky, Nano Lett. 8, 596 (2008).
    1. "Comment on 'Graphene nanoflakes with large spin': Broken-symmetry states"
      O.V. Yazyev, W.L. Wang, S. Meng, and E. Kaxiras, Nano Lett. 8, 766 (2008).
    1. "Dopant-assisted concentration enhancement of substitutional Mn in Si and Ge"
      W.G. Zhu, Z.Y. Zhang, and E. Kaxiras, Phys. Rev. Lett. 100, 027205 (2008).
    1. "Graphene nanoflakes with large spin"
      W.L. Wang, S. Meng, and E. Kaxiras, Nano Lett. 8, 241 (2008).
    1. "Semiconducting cyanide-transition-metal nanotubes "
      Y. Mo and E. Kaxiras, Small 3, 1253-1258 (2007).
    1. "Determination of DNA-base orientation on carbon nanotubes through directional optical absorbance"
      S. Meng, W.L. Wang, P. Maragakis and E. Kaxiras, Nano Lett. 7, 2312-2316 (2007).
    1. "Metal-diboride nanotubes as high-capacity hydrogen storage media"
      S. Meng, E. Kaxiras and Z. Zhang, Nano Lett. 7, 663-667 (2007).
    1. "DNA nucleoside interaction and identification with carbon nanotubes"
      S. Meng, P. Maragakis, C. Papaloukas and E. Kaxiras, Nano Lett. 7, 45-50 (2007).
    1. "Schottky barrier formation at a carbon nanotube-metal junction"
      W.G. Zhu and E. Kaxiras, Appl. Phys. Lett. 89, 243107 (2006).
    1. "Theory of spintronic materials"
      J.R. Chelikowsky, E. Kaxiras, R.M. Wentzcovitch, Phys. Stat. Sol. B 243, 2133-2150 (2006).
    1. "Electronic structure of Pd-covered (10,0) carbon nanotube"
      W.G. Zhu and E.Kaxiras, Phys. Stat. Sol. B 243, 2164-2169 (2006).
    1. "The nature of contact between Pd leads and semiconducing carbon nanotubes"
      W.G. Zhu and E.Kaxiras, Nano Lett. 6, 1415-1419 (2006).
    1. "Superconducting and charge-density wave instabilities in ultrasmall-radius carbon nanotubes"
      R. Barnett, E. Demler and E.Kaxiras, Solid State Comm. 135, 335-339 (2005).
    1. "Carbon nanotube interaction with DNA"
      G. Lu, P. Maragakis and E.Kaxiras, Nano Lett. 5, 897-900 (2005).
    1. "Electron-phonon interaction in ultrasmall-radius carbon nanotubes"
      R. Barnett, E. Demler and E.Kaxiras, Phys. Rev. B 71, 035429 (2005).
    1. "Sulfur point defects in crystalline and amorphous silicon"
      Y. Mo, M.Z. Bazant and E.Kaxiras, Phys. Rev. B 70, 205210 (2004).
    1. "Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies"
      D. Margetis, E. Kaxiras, M. Elstner, Th. Frauenheim, M. Riad Manaa, J. Chem. Phys. 117, 788 (2002).
    1. "Energetic, vibrational and electronic properties of silicon using a nonorthogonal tight-binding model"
      N. Bernstein, M.J. Mehl, D.A. Papaconstantopoulos, M.Z. Bazant and E. Kaxiras, Phys. Rev. B 62, 4477 (2000); Correction, Phys. Rev. B 65, 249902 (2002).
    1. "Metal-coated fullerenes: electronic, geometrical and vibrational properties of C60-M62 (M=Ti and V)"
      M.R. Pederson, D.V. Porezag, D.C. Patton and E. Kaxiras, Chem. Phys. Lett. 303, 373 (1999).
    1. "Linking chemical reactivity, magic numbers, and local electronic properties of clusters"
      D.R. Alfonso, S.-Y. Wu, C.S. Jayanthi and E. Kaxiras, Phys. Rev. B 59, 7745 (1999).
    1. "Theory of electronic and optical properties of 3c-SiC"
      G. Theodorou, G. Tsegas and E. Kaxiras, J. Appl. Phys. 85, 2179 (1999).
    1. "Vacancy in silicon revisited: structure and pressure effects"
      A. Antonelli, E. Kaxiras and D.J. Chadi, Phys. Rev. Lett. 81, 2088 (1998).
    1. "Surface reconstruction induced geometries of Si clusters"
      E. Kaxiras, Phys. Rev. B 56, 13455 (1997).
    1. "Free energy of the concerted-exchange mechanism for self-diffusion in silicon"
      A. Antonelli, S. Ismail-Beigi, E. Kaxiras and K.C. Pandey, Phys. Rev. B 53, 1310 (1996).
    1. "Theoretical study of cubic structures based on fullerene carbon clusters: C28-C and (C28)2"
      L. Zeger, Y. Juan, E. Kaxiras and A. Antonelli, Phys. Rev. B 52, 2125 (1995).
    1. "Ideal crystal stability and pressure-induced phase transition in silicon"
      K. Mizushima, S. Yip and E. Kaxiras, Phys. Rev. B 50, 14952 (1994).
    1. "Bonding of endohedral atoms in small carbon fullerenes"
      K. Jackson, E. Kaxiras and M. R. Pederson, J. Phys. Chem. 98, 7805 (1994).
    1. "Theoretical study of passivated small fullerenes C24-X4 (X = N, P, As) and their isoelectronic equivalents (BN)12-X4"
      E. Kaxiras, K. Jackson and M. R. Pederson, Chem. Phys. Lett. 255, 448 (1994).
    1. "Electronic properties of a cluster-based solid form of carbon: C28 hyperdiamond"
      E. Kaxiras, L. Zeger, A. Antonelli and Y. Juan, Phys. Rev. B 49, 8446 (1994).
    1. "Electronic states of group-IV endohedral atoms in C28"
      K. Jackson, E. Kaxiras and M. R. Pederson, Phys. Rev. B 48, 17556 (1993).
    1. "Compact carbon clusters with tetrahedral bonding and icosahedral symmetry"
      L. Zeger and E. Kaxiras, Computational Materials Science 1, 403 (1993).
    1. "Structural models for intermediate-sized Si clusters"
      E. Kaxiras and K. Jackson, Z. Phys. D 26, 346 (1993).
    1. "The shape of small Si clusters"
      E. Kaxiras and K. Jackson, Phys. Rev. Lett. 71, 727 (1993).
    1. "A new model for icosahedral carbon clusters and the structure of collapsed fullerite"
      L. Zeger and E. Kaxiras, Phys. Rev. Lett. 70, 2920 (1993).
    1. "Contribution of concerted exchange to the entropy of self-diffusion in Si"
      E. Kaxiras and K. C. Pandey, Phys. Rev. B 47, 1659 (1993).
    1. "Localized adatom vibrations in Si clusters"
      J.L. Feldman, E. Kaxiras, and X.-P. Li, Phys. Rev. B 44, 8334 (1991).
    1. "Kaxiras replies (to Comment on structure of Si clusters)"
      E. Kaxiras, Phys. Rev. Lett. 66, 2687 (1991).
    1. "Entropy calculation beyond the harmonic approximation: application to diffusion by concerted exchange in Si"
      K.C. Pandey and E. Kaxiras, Phys. Rev. Lett. 66, 915 (1991).
    1. "Effect of surface reconstruction on stability and reactivity of Si clusters"
      E. Kaxiras, Phys. Rev. Lett. 64, 551 (1990).
    1. "Structural model for a covalently bonded Si45 cluster"
      E. Kaxiras, Chem. Phys. Lett. 163, 323 (1989).
    1. "Isolated As antisite in GaAs: possibility of the EL2 defect"
      E. Kaxiras and K.C. Pandey, Phys. Rev. B 40, 8020 (1989).
    1. "Energetics of defects and diffusion mechanisms in graphite"
      E. Kaxiras and K.C. Pandey, Phys. Rev. Lett. 61, 2693 (1988).


    Disclaimer: The article files provided here are intended for the convenience of the reader and for personal use only. Personal use of this material means that it is not permitted to upload it to any public server, on-line service, network, or bulletin board; make copies for any commercial purpose; retransmit or redistribute it without written permissions from the paper's publisher and author. Reproduction or storage of material retrieved from this site is subject to the U.S. Copyright Act of 1976, Title 17 U.S.C.