Fernando A Reboredo Senior Research Staff Contact 865.241.4325 | REBOREDOFA@ORNL.GOV All Publications MnNiO3 revisited with modern theoretical and experimental methods Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension Quantum Many-Body Effects in Defective Transition-Metal-Oxide Superlattices Designing functionality in perovskite thin films using ion implantation techniques: Assessment and insights from first-principles calculations Quantitative estimation of localization errors of 3 d transition metal pseudopotentials in diffusion Monte Carlo Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3... Tunable magnetism in metal adsorbed fluorinated nanoporous graphene... Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo Strain control of oxygen vacancies in epitaxial strontium cobaltite films... Pseudopotentials for quantum Monte Carlo studies of transition metal oxides Increased photocatalytic activity of TiO2 mesoporous microspheres from codoping with transition metals and nitrogen Increased photocatalytic activity of TiO<sub>2</sub> mesoporous microspheres from codoping with transition metals and nitrogen Magnetic and magnetocaloric properties of iron substituted holmium chromite and dysprosium chromite Many-body ab-initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO... Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo Binding and Diffusion of Lithium in Graphite: Quantum Monte-Carlo benchmarks and validation of van der Waals density functional methods Successes and failures of Hubbard-corrected density functional theory: The case of Mg doped LiCoO2... Oxygen Diffusion Pathways in Brownmillerite SrCoO2.5: Influence of Structure and Chemical Potential... Energy density matrix formalism for interacting quantum systems: a quantum Monte Carlo study... Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca2CuO3 Magnetic states of the five-orbital Hubbard model for one-dimensional iron-based superconductors Generalizing the self-healing diffusion Monte Carlo approach to finite temperature: a path for the optimization of low-energy... Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods Ground state and Spin-Wave dynamics in Brownmillerite SrCoO2.5 Pagination First page « First Previous page ‹â¶Ä¹ Page 1 Current page 2 Page 3 Next page ›â¶Äº Last page Last » Key Links Organizations Physical Sciences Directorate Materials Science and Technology Division Materials Theory, Modeling and Simulation Section Materials Theory Group
