Publications by Year: 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.