Valentino R Cooper Distinguished R&D Staff Member and Section Head, Materials Theory, Modeling and Simulation Contact coopervr@ornl.gov | 865.574.5164 All Publications Special quasirandom structures to study the (K_0.5 Na_0.5)NbO_3 random alloy... van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions... Theoretical studies of Ir5Th and Ir5Ce nanoscale precipitates in Ir... Thickness Dependent Carrier Density at the Surface of SrTiO3 (111) Slabs... Jeff=1/2 Mott spin-orbit insulating state close to the cubic limit in Ca4IrO6... Microstructure-Dependent Gas Adsorption: Accurate Predictions of Methane Uptake in Nanoporous Carbons... Modern approaches to studying gas adsorption in nanoporous carbons... Reversal of the Lattice Structure in SrCoOx Epitaxial Thin Films Studied by Real-Time Optical Spectroscopy and First-Principl... La-driven morphotropic phase boundary in the Bi(Zn1/2Ti1/2)O3-La(Zn1/2Ti1/2)O3-PbTiO3 solid solution... Windowed Carbon Nanotubes for Efficient CO2 Removal from Natural Gas... The influence of dispersion interactions on the hydrogen adsorption properties of expanded graphite... Fractionally δ-doped oxide superlattices for higher carrier mobilities... Dielectric-Constant-Enhanced Hall Mobility in Complex Oxides... Hydrogen adsorption at the graphene surface: A vdW-DF perspective... Enhanced carrier mobilities in two-dimensional electron gases at III-III/I-V oxide heterostructure interfaces... Molecular Adsorption on Metal Surfaces with a van der Waals Density Functional... Molecular Self-Assembly Driven by London Dispersion Forces... Prediction of a low band gap oxide ferroelectric... Cooperative behavior of Zn cations in Bi-based perovskites: A comparison of (Bi,Sr)2ZnNbO6 and (Bi,Sr)2MgNbO6... First principles prediction of a morphotropic phase boundary in the Bi(Zn1/2Ti1/2)O3-(Bi1/2Sr1/2)(Zn1/2Nb1/2)O3 alloy... A van der Waals density functional study of adenine on graphene: Single molecular adsorption and overlayer binding... Relationship between bond stiffness and electrical energy storage capacity in oxides: density functional calculations for h-L... Effect of $A$-site size difference on polar behavior in MBiScNbO6, (M=Na, K and Rb): Density functional calculations... Van der Waals density functional: an appropriate exchange functional... Polar behavior of double perovskite (Bi,Pb)ZnNbO6 and (Bi,Sr)ZnNbO6: Density functional calculations... Pagination First page « First Previous page ‹‹ … Page 3 Current page 4 Page 5 Next page ›› Last page Last » Key Links ORCID About Me What I am working on Pint-Sized Science Q. &. A. Future of Energy @ ORNL Advancing the Science of Synthesis Organizations Physical Sciences Directorate Materials Science and Technology Division Materials Theory, Modeling and Simulation Section Materials Theory Group Microstructural Evolution Modeling Group Materials Sciences and Engineering Program