Valentino Cooper Distinguished R&D Staff Member and Section Head, Materials Theory, Modeling and Simulation Contact COOPERVR@ORNL.GOV All Publications 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... Cooperative behavior of Zn cations in Bi-based perovskites: A comparison of (Bi,Sr)2ZnNbO6 and (Bi,Sr)2MgNbO6... 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 Lattice strain effects in graphane and partially-hydrogenated graphene sheets... Computing dispersion interactions in density functional theory Calculated Properties of Fully Hydrogenated Single Layers of BN, BC2N, and Graphene: Graphane and Its BN-Containing Analogues Porous Graphene as the Ultimate Membrane for Gas Separation... Stacking interactions and DNA intercalation... Enhancing piezoelectricity through polarization-strain coupling in ferroelectric superlattices Theoretical and experimental analysis of H2 binding in a prototype metal organic framework material Pagination First page « First Previous page ‹â¶Ä¹ … Page 3 Page 4 Current page 5 Key Links 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
News Forging alliances: Workshop unites ORNL, Vanderbilt University to power nanoscience collaborations
