Publications

2009
Kotsalis EM, Walther JH, Kaxiras E, Koumoutsakos P. Control algorithm for multiscale flow simulations of water. Phys. Rev. E - Rap. Comm. 2009;79 :045701.
Baker TA, Xu BJ, Liu XY, Kaxiras E, Friend CM. Nature of Oxidation of the Au(111) Surface: Experiment andTheoretical Investigation. J. Phys. Chem. C. 2009;113 :16561.
Fyta M, Melchionna S, Bernaschi M, Kaxiras E, Succi S. Numerical simulation of conformational variability in biopolymer translocation through wide nanopores. J. Stat. Mech: Th. and Exper. 2009;06.
Chen H, Zhu WG, Kaxiras E, Zhang ZY. Optimization of Mn doping in group-IV-based dilute magnetic semiconductorsby electronic codopants. Phys. Rev. B. 2009;79 :235202.
Rybicki FJ, Melchionna S, Mitsouras D, Coskun AU, Whitmore AG, Steigner M, Nallamshetty L, Welt FG, Bernaschi M, Borkin M, et al. Prediction of coronary artery plaque progression and potential rupturefrom 320-detector row prospectively ECG-gated single heart beat CT angiography: Lattice Boltzmann evaluation of endothelial shear stress. Int. J. Cardiovasc. Imaging. 2009;25 :289.
Melchionna S, Bernaschi M, Fyta M, Kaxiras E, Succi S. Quantized biopolymer translocation through nanopores: Departure from simple scaling. Phys. Rev. E - Rap. Comm. 2009;79 :030901.
Lekka CE, Ren J, Meng S, Kaxiras E. Structural, Electronic, and Optical Properties of Representative Cu-Flavonoid Complexes. J. Phys. Chem. B. 2009;113 :6478.
Wang WL, Yazyev OV, Meng S, Kaxiras E. Topological Frustration in Graphene Nanoflakes: Magnetic Order and Spin Logic Devices. Phys. Rev. Lett. 2009;102 :157201.
Sankaranarayanan SKRS, Kaxiras E, Ramanathan S. Electric field tuning of oxygen stoichiometry at oxide surfaces:molecular dynamics isimulations studies iof zirconia. Energy & Environmental Sci. 2009;2 :1196.
Bernaschi M, Melchionna S, Succi S, Fyta M, Kaxiras E, Sircar JK. MUPHY: A parallel MUlti PHYsics/scale code for high performance bio-fluidic simulations. Comp. Phys. Comm. 2009;180 :1495.
Gali A, Janzen E, Deak P, Kresse G, Kaxiras E. Theory of Spin-Conserving Excitation of the N-V Center in Diamond. Phys. Rev. Lett. 2009;103 :186404.
Meng S, Kaxiras E. Interaction of DNA with CNTs: Properties and Prospects for Electronic Sequencing. In: Biosensing Using Nanomaterials. John Wiley & Sons, Inc. ; 2009. pp. 67-96. biosensing_2009.pdf
2008
Yazyev OV, Wang WL, Meng S, Kaxiras E. Comment on 'Graphene nanoflakes with large spin': Broken-symmetry states. Nano Lett. 2008;8 :766.
Ren J, Meng S, Lekka CE, Kaxiras E. Complexation of flavonoids with iron: Structure and optical signaturese. J. Phys. Chem. B. 2008;112 :1845.
Zhu WG, Zhang ZY, Kaxiras E. Dopant-assisted concentration enhancement of substitutional Mn in Si and Ge. Phys. Rev. Lett. 2008;100 :027205.
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.

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