Paul R Kent Distinguished R&D Staff Contact kentpr@ornl.gov | 865.574.4845 All Publications Density functional study of the structure, stability and oxygen reduction activity of ultrathin platinum nanowires... Spin-Resolved Self-Doping Tunes the Intrinsic Half-Metallicity of AlN Nanoribbons ... Polaronic transport and current blockades in epitaxial silicide nanowires and nanowire arrays... Tuning From Half-Metallic to Semiconducting Behavior in SiC Nanoribbons... Hybrid Density Functional Study of Structural and Electronic Properties of Functionalized Tin+1Xn (X=C, N) Monolayers... Dynamic Load Balancing for Petascale Quantum Monte Carlo Applications: The Alias Method... Modeling water adsorption on rutile (110) using van der Waals density functional and DFT+U methods... Structure and Growth of Quasi One-Dimensional YSi2 Nanophases on Si(100)... Structure-Activity Relationship of Zirconia Surface on Formation of Hydroxyl Groups and Its Influence on CO Oxidation... Solid-electrolyte Interphase Formation and Electrolyte Reduction at Li-ion Battery Graphite Anodes: A First- Principles Molec... Comment on "Structure and dynamics of liquid water on rutile TiO2(110)... Diffusion Quantum Monte Carlo study of the equation of state and point defects in aluminum... Detection of hydrogen using graphene... Understanding controls on interfacial wetting at epitaxial graphene: Experiment and Theory... Understanding controls on interfacial wetting at epitaxial graphene: Experiment and Theory... The Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires... Novel cooperative interactions and structural ordering in H2S-H2... Role of hydroxyl groups on the stability and catalytic activity of Au nanoparticles on rutile surface... Formation, characterization and dynamics of onion like carbon structures from nanodiamonds using reactive force-fields for el... Anomalous Lattice Dynamics near Ferroelectric Instability in PbTe... Improved Hydrocarbon Potentials for Sputtering Studies... Simple Impurity Embedded in a Spherical Jellium: Approximations of Density Functional Theory compared to Quantum Monte Carlo... Nanodopant-Induced Band Modulation in AgPbmSbTe2+m-Type Nanocomposites... Accurate static and dynamic properties of liquid-electrolytes for Li-ion batteries from ab initio molecular dynamics... Phonon softening and metallization of a narrow-gap semiconductor by thermal disorder... Pagination First page « First Previous page ‹‹ … Page 5 Current page 6 Page 7 … Next page ›› Last page Last » Key Links Curriculum Vitae Google Scholar ORCID LinkedIn GitHub Center for Predictive Simulation of Functional Materials Organizations Computing and Computational Sciences Directorate Computational Sciences and Engineering Division Advanced Computing Methods for Physical Sciences Section Computational Chemistry and Nanomaterials Sciences Group Physical Sciences Directorate User Facilities Center for Nanophase Materials Sciences