Publications

2010
Baker TA, Friend CM, Kaxiras E. Local Bonding Effects in the Oxidation of CO on Oxygen-CoveredAu(111) from Ab Initio Molecular Dynamics Simulations. J. Chem. Theory Comput. 2010;6 :279.
Manousakis E, Ren J, Meng S, Kaxiras E. Is the nature of magnetic order in copper-oxides and iron-pnictides different?. Sol. St. Comm. 2010;150 :62.
Agapito LA, Kioussis N, Kaxiras E. Electric-field control of magnetism in graphene quantum dots: Ab initio calculations. Phys. Rev. B. 2010;82 :201411.
Wang WL, Kaxiras E. Graphene hydrate: theoretical prediction of a new insulating form of graphene. New J. Phys. 2010;12 :125012.
Baker TA, Kaxiras E, Friend CM. Insights from Theory on the Relationship Between Surface Reactivityand Gold Atom Release. Top. Catal. 2010;53 :365.
Peters A, Melchionna S, Kaxiras E, Latt J, Sircar J, Bernaschi M, Bisson M, Succi S. Multiscale simulation of cardiovascular flows on the IBM Bluegene : full heart-circulation system at near red-blood cell resolution. 2010 ACM/IEEE International Conference for High Performance Computing, Networking, Storage and Analysis. 2010;doi: 10.1109/SC.2010.33.
Ren J, Kaxiras E, Meng S. Optical properties of clusters and molecules from real-time time-dependentdensity functional theory using a self-consistent field. Molec. Phys. 2010;108 :1829.
2009
Baker TA, Friend CM, Kaxiras E. Atomic Oxygen Adsorption on Au(111) Surfaces with Defects. J. Phys. Chem. C. 2009;113 :3232.
Baker TA, Friend CM, Kaxiras E. Effects of chlorine and oxygen coverage on the structure of the Au(111) surface. J. Chem. Phys. 2009;130 :084701.
Sankaranarayanan SKRS, Kaxiras E, Ramanathan S. Atomistic Simulation of Field Enhanced Oxidation of Al(1000) Beyond the Mott Potential. Phys. Rev. Lett. 2009;102 :095504.
Gali A, Kaxiras E. Comment on 'Ab initio Electronic and Optical Properties of the N-V-Center in Diamond'. Phys. Rev. Lett. 2009;102 :149703.
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.

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