Numbers refer to the paper index in the list of Publications.
    1. "Structural, Electronic, and Optical Properties of Representative Cu-Flavonoid Complexes"
      C.E. Lekka, J. Ren, S. Meng and E. Kaxiras, J. Phys. Chem. B 113, 6478-6483 (2009).
    1. "Quantized biopolymer translocation through nanopores: Departure from simple scaling"
      S. Melchionna, M. Bernaschi, M. Fyta, E. Kaxiras and S. Succi, Phys. Rev. E - Rap. Comm. 79, 030901 (2009).
    1. "Hydrodynamic correlations in the translocation of a biopolymer through a nanopore: Theory and multiscale simulations"
      M. Fyta, S. Melchionna, S. Succi, and E. Kaxiras, Phys. Rev. E 78, 036704 (2008).
    1. "Multiscale simulation of nanobiological flows"
      M. Fyta, E. Kaxiras, S. Melchionna, and S. Succi, Computing in Sci. and Engin. 10, 10-19 (2008).
    1. "Quantized current blocade and hydrodynamic correlations in biopolymer translocation through nanopores: Evidence from multiscale simulations"
      M. Bernaschi, S. Melchionna, S. Succi, M. Fyta, and E. Kaxiras, Nano Lett. 8, 1115-1119 (2008).
    1. "Parallel multiscale modeling of biopolymer dynamics with hydrodynamic correlations"
      M. Fyta, J. Sircar, E. Kaxias, S. Melchionna, M. Bernaschi, and S. Succi, International J. Multiscale Computational Engineering 6, 25 (2008).
    1. "Melanin adsorption spectroscopy: new method for noninvasive skin investigation and melanoma detection"
      G. Zonios, A. Dimou, I. Bassukas, D. Galaris, A. Tsolakidis, and E. Kaxiras, J. Biomedical Optics 13, 014017 (2008).
    1. "Theoretical models of eumelanin protomolecules and their optical properties"
      S. Meng and E. Kaxiras, Biophysical J. 94, 2095-2105 (2008).
    1. "Complexation of flavonoids with iron: Structure and optical signaturese"
      J. Ren, S. Meng, C.E. Lekka, and E. Kaxiras, J. Phys. Chem. B 112, 1845-1850 (2008).
    1. "Exploring DNA translocation trough a nanopore via a multiscale lattice-Boltzmann molecular-dynamics methodology "
      S. Melchionna, M. Fyta, E. Kaxiras and S. Succi, Int. J. of Mod. Phys. C 18, 685-692 (2007).
    1. "Multiscale model of electronic behavior and localization in stretched dry DNA"
      R.L. Barnett, P. Maragakis, A. Turner, M. Fyta and E. Kaxiras, J. Mater. Sci. 42, 8894-8903 (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. "DNA nucleoside interaction and identification with carbon nanotubes"
      S. Meng, P. Maragakis, C. Papaloukas and E. Kaxiras, Nano Lett. 7, 45-50 (2007).
    1. "Multiscale coupling of molecular dynamics and hydrodynamics: Application to DNA translocation through a nanopore"
      M.G. Fyta, S. Melchionna, E. Kaxiras and S. Succi, Multiscale Modeling and Simulation 5, 1156-1173 (2006).
    1. "Structural model of eumelanin "
      E. Kaxiras, A. Tsolakidis, G. Zonios and Sh. Meng Phys. Rev. Lett. 97, 218102 (2006).
    1. "Carbon nanotube interaction with DNA"
      G. Lu, P. Maragakis and E.Kaxiras, Nano Lett. 5, 897-900 (2005).
    1. "A TDDFT study of the optical response of DNA bases, base pairs and their tautomers in the gas phase"
      A. Tsolakidis and E. Kaxiras, J. Phys. Chem. A 109(10) 2373-2380 (2005).
    1. "Modeling Zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis"
      M. Elstner, Q. Cui, P. Munih, E. Kaxiras, Th. Frauenheim, M. Karplus, J. Comput. Chem. 24 (5), 565-581 (2003).
    1. "Electronic structure of overstretched DNA"
      P. Maragakis, R.L. Barnett, E. Kaxiras, M. Elstner and Th. Frauenheim, Phys. Rev. B 66, 241104 (2002).
    1. "Quantum mechanics simulation of protein dynamics on long timescale"
      H. Liu, M. Elstner, E. Kaxiras, Th. Frauenheim, J. Hermans, and W. Yang, Proteins: Structure, Function and Genetics 44, 484 (2001).
    1. "Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment"
      M. Elstner, P. Hobza, T. Frauenheim, S. Suhai and E. Kaxiras, J. Chem. Phys. 114, 5149 (2001).
    1. "A self-consistent charge density-functional based tight-binding scheme for large biomolecules"
      M. Elstner, Th. Fraunenheim, E. Kaxiras, G. Seifert and S. Suhai, Phys. Stat. Sol. B 217, 357 (2000).


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