Publications

2008
Wang WL, Meng S, Kaxiras E. Graphene nanoflakes with large spin. Nano Lett. 2008;8 :241.
Gali A, Fyta M, Kaxiras E. Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors. Phys. Rev. B. 2008;77 :155206.
Gao WW, Baker TA, Zhou L, Pinnaduwage DS, Kaxiras E, Friend CM. Chlorine adsorption on Au(111): Chlorine overlayer or surface chloride?. J. Amer. Chem. Soc. 2008;130 :3560.
Zonios G, Dimou A, Bassukas I, Galaris D, Tsolakidis A, Kaxiras E. Melanin adsorption spectroscopy: new method for noninvasive skin investigation and melanoma detection. J. Biomedical Optics. 2008;13 :014017.
Fyta M, Kaxiras E, Melchionna S, Succi S. Multiscale simulation of nanobiological flows. Computing in Sci. and Engin. 2008;10 :10.
Baker TA, Friend CM, Kaxiras E. Nature of Cl bonding on the Au(111) surface: evidence of a mainly covalent interaction. J. Amer. Chem. Soc. 2008;130 :3720.
Fyta M, Sircar J, Kaxias E, Melchionna S, Bernaschi M, Succi S. Parallel multiscale modeling of biopolymer dynamics with hydrodynamic correlations. International J. Multiscale Computational Engineering. 2008;6 :25.
Bernaschi M, Melchionna S, Succi S, Fyta M, Kaxiras E. Quantized current blocade and hydrodynamic correlations in biopolymer translocation through nanopores: Evidence from multiscale simulations. Nano Lett. 2008;8 :1115.
Deng X, Quek SY, Biener MM, Biener J, Kang DH, Schalek R, Kaxiras E, Friend CM. Selective thermal reduction of single-layer MoO3 nanostructures on Au(111). Surf. Sci. 2008;602 :1166.
Chan TL, Tiago ML, Kaxiras E, Chelikowsky JR. Size limits on doping phosphorus into silicon nanocrystals. Nano Lett. 2008;8 :596.
Meng S, Kaxiras E. Theoretical models of eumelanin protomolecules and their optical properties. Biophysical J. 2008;94 :2095.
Baker TA, Friend CM, Kaxiras E. Chlorine interaction with defects on the Au(111) surface: A first-principles theoretical investigation. J. Chem. Phys. 2008;129 :104702.
Manousakis E, Ren J, Meng S, Kaxiras E. Effective Hamiltonian for FeAs-based superconductors. Phys. Rev. B. 2008;78 :205112.
Mo YN, Zhu WG, Kaxiras E, Zhang ZY. Electronic nature of step-edge barriers against adatom descent on transition-metal surfaces. Phys. Rev. Lett. 2008;101 :216101.
Fyta M, Melchionna S, Succi S, Kaxiras E. Hydrodynamic correlations in the translocation of a biopolymer through a nanopore: Theory and multiscale simulations. Phys. Rev. E. 2008;78 :036704.
Meng S, Kaxiras E. Mechanisms for ultrafast nonradiative relaxation in electronically excited eumelanin constituents. Biophysical J. 2008;95 :4396.
Kaxiras E, Succi S. Multiscale simulations of complex systems: computation meets reality. Sci. Model. Simul. 2008;15 :59.
Meng S, Ren J, Kaxiras E. Natural dyes adsorbed on TiO2 nanowire for photovoltaic applications: Enhanced light absorption and ultrafast electron injection. Nano Lett. 2008;8 :3266.
Meng S, Kaxiras E. Real-time local basis-set immplementation of time-dependent density functional theory for excited state dynamics simulations. J. Chem. Phys. 2008;129 :054110.
2007
Meng S, Wang WL, Maragakis P, Kaxiras E. Determination of DNA-base orientation on carbon nanotubes throughdirectional optical absorbance. Nano Lett. 2007;7 :2312.

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