Publications

2003
Remediakis IN, Kaxiras E, Chen M, Friend CM. Dinitrosyl formation as an intermediate stage of the reduction of NO in the presence of MoO3. J. Chem. Phys. 2003;118 :6046.
Choly N, Kaxiras E. Fast method for force computations in electronic structure calculations. Phys. Rev. B. 2003;67 :155101.
Elstner M, Cui Q, Munih P, Kaxiras E, Frauenheim T, Karplus M. Modeling Zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis. J. Comput. Chem. 2003;24.
2002
Lu G, Orlikowski D, Park I, Politano O, Kaxiras E. Energetics of hydrogen impurities in aluminum and their effect on mechanical properties. Phys. Rev. B. 2002;65 :064102.
Maragakis P, Andreev S, Brumer Y, Reichman DR, Kaxiras E. Adaptive nudged elastic band approach for transition state calculations. J. Chem. Phys. 2002;117 :4651.
Lu G, Kaxiras E. Can vacancies lubricate dislocation motion in aluminum?. Phys. Rev. Lett. 2002;89 :105501.
Maragakis P, Barnett RL, Kaxiras E, Elstner M, Frauenheim T. Electronic structure of overstretched DNA. Phys. Rev. B. 2002;66 :241104.
Margetis D, Kaxiras E, Elstner M, Frauenheim T, Manaa MR. Electronic structure of solid nitromethane: Effects of high pressure and molecularvacancies. J. Chem. Phys. 2002;117 :788.
andE. Kaxiras NC. Kinetic energy density functionals for non-periodic systems. Solid State Comm. 2002;121 :281.
Succi S, Smith G, Kaxiras E. Lattice Boltzmann simulation of reactive microflows over catalytic surfaces. J. Stat. Phys. 2002;107 :343.
Gabrielli A, Succi S, Kaxiras E. A lattice Boltzmann study of reactive microflows. Comp. Phys. Comm. 2002;147 :516.
Tadmor EB, Waghmare UV, Smith GS, Kaxiras E. Polarization switching in PbTiO3: an ab initio finite element simulation. Acta Materialia. 2002;50 :2989.
2001
Lu G, Kioussis N, Bulatov VV, Kaxiras E. Dislocation core properties of aluminum: a first-principles study. Mat. Sci. and Engin. A. 2001;309 :142.
Waghmare UV, Kim H, Park IJ, Modine N, Maragakis P, Kaxiras E. HARES: an efficient method for first-principles electronic structure calculations of complex systems. Computer Phys. Comm. 2001;137 :341.
Lu G, Zhang Q, Kioussis N, Kaxiras E. Hydrogen enhanced local plasticity in Aluminum: an ab-initio study. Phys. Rev. Lett. 2001;87 :095501.
Remediakis IN, Kaxiras E, Kelires P. Thermodynamics of C incorporation in Si(100). Phys. Rev. Lett. 2001;86 :4556.
Succi S, Filippova O, Smith G, Kaxiras E. Applying the lattice Boltzmann equation to multiscale fluid problems. Computing in Science and Engineering. 2001;3 :26.
Succi S, Smith G, Gabrielli A, Kaxiras E. Chemical efficiency of reactive microflows with heterogeneous catalysis a lattice Boltzmann study. Europ. Phys. J. Appl. Phys. 2001;16 :71.
Chen M, Friend CM, Kaxiras E. The chemical nature of surface point defects on MoO3(010): Adsorption of hydrogen and methyl. J. Am. Chem. Soc. 2001;123 :2224.
Starost F, Kim K, Watson SC, Kaxiras E, Carter EA. Density-functional theory modeling of bulk magnetism with spin-dependent pseudopotentials. Phys. Rev. B. 2001;64 :235105.

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