@article {123, title = {Dislocation core properties of aluminum: a first-principles study}, journal = {Mat. Sci. and Engin. A}, volume = {309}, year = {2001}, pages = {142}, author = {G. Lu and N. Kioussis and V.V. Bulatov and E. Kaxiras} } @article {122, title = {HARES: an efficient method for first-principles electronic structure calculations of complex systems}, journal = {Computer Phys. Comm.}, volume = {137}, year = {2001}, pages = {341}, author = {U.V. Waghmare and H. Kim and I.J. Park and N. Modine and P. Maragakis and E. Kaxiras} } @article {121, title = {Hydrogen enhanced local plasticity in Aluminum: an ab-initio study}, journal = {Phys. Rev. Lett.}, volume = {87}, year = {2001}, pages = {095501}, author = {G. Lu and Q. Zhang and N. Kioussis and E. Kaxiras} } @article {120, title = {Thermodynamics of C incorporation in Si(100)}, journal = {Phys. Rev. Lett.}, volume = {86}, year = {2001}, pages = {4556}, author = {I.N. Remediakis and E. Kaxiras and P. Kelires} } @article {129, title = {Applying the lattice Boltzmann equation to multiscale fluid problems}, journal = {Computing in Science and Engineering}, volume = {3}, year = {2001}, pages = {26}, author = {S. Succi and O. Filippova and G. Smith and E. Kaxiras} } @article {128, title = {Chemical efficiency of reactive microflows with heterogeneous catalysis a lattice Boltzmann study}, journal = {Europ. Phys. J. Appl. Phys.}, volume = {16}, year = {2001}, pages = {71}, author = {S. Succi and G. Smith and A. Gabrielli and E. Kaxiras} } @article {124, title = {The chemical nature of surface point defects on MoO3(010): Adsorption of hydrogen and methyl}, journal = {J. Am. Chem. Soc.}, volume = {123}, year = {2001}, pages = {2224}, author = {M. Chen and C.M. Friend and E. Kaxiras} } @article {132, title = {Density-functional theory modeling of bulk magnetism with spin-dependent pseudopotentials}, journal = {Phys. Rev. B}, volume = {64}, year = {2001}, pages = {235105}, author = {F. Starost and K. Kim and S.C. Watson and E. Kaxiras and E.A. Carter} } @article {125, title = {Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment}, journal = {J. Chem. Phys.}, volume = {114}, year = {2001}, pages = {5149}, author = {M. Elstner and P. Hobza and T. Frauenheim and S. Suhai and E. Kaxiras} } @article {130, title = {Multiscale simulation of silicon nanoindentation}, journal = {Acta Materialia}, volume = {49}, year = {2001}, pages = {4089}, author = {G.S. Smith and E.B. Tadmor and N. Bernstein and E. Kaxiras} } @article {126, title = {A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method}, journal = {J. Phys. Chem. B}, volume = {105}, year = {2001}, pages = {569}, author = {Cui, Q. and M. Elstner and E. Kaxiras and T. Frauenheim and M. Karplus} } @article {127, title = {Quantum mechanics simulation of protein dynamics on long timescale}, journal = {Proteins: Structure, Function and Genetics}, volume = {44}, year = {2001}, pages = {484}, author = {H. Liu and M. Elstner and E. Kaxiras and Th. Frauenheim and J. Hermans and W. Yang} } @article {131, title = {Variational finite-difference representation of the kinetic energy operator}, journal = {Phys. Rev. B}, volume = {64}, year = {2001}, pages = {193101}, author = {P. Maragakis and J. Soler and E. Kaxiras} }