Publications

2002
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.
Elstner M, Hobza P, Frauenheim T, Suhai S, Kaxiras E. Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment. J. Chem. Phys. 2001;114 :5149.
Smith GS, Tadmor EB, Bernstein N, Kaxiras E. Multiscale simulation of silicon nanoindentation. Acta Materialia. 2001;49 :4089.
Cui Q, Elstner M, Kaxiras E, Frauenheim T, Karplus M. A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method. J. Phys. Chem. B. 2001;105 :569.
Liu H, Elstner M, Kaxiras E, Frauenheim T, Hermans J, Yang W. Quantum mechanics simulation of protein dynamics on long timescale. Proteins: Structure, Function and Genetics. 2001;44 :484.
Maragakis P, Soler J, Kaxiras E. Variational finite-difference representation of the kinetic energy operator. Phys. Rev. B. 2001;64 :193101.
2000
Bernstein N, Aziz MJ, Kaxiras E. Atomistic simulations of solid-phase epitaxial growth in silicon. Phys. Rev. B. 2000;61 :6696.
Waghmare UV, Kaxiras E, Duesbery MS. Modeling brittle and ductile behavior of solids from first-principles calculations. Phys. Stat. Sol. B. 2000;217 :545.
Smith GS, Tadmor EB, Kaxiras E. Multiscale simulation of loading and electrical resistance in silicon nanoindentation. Phys. Rev. Lett. 2000;84 :1260.

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