Paul Kent Distinguished R&D Staff Contact 865.574.4845 | KENTPR@ORNL.GOV All Publications A combined machine learning and density functional theory study of binary Ti-Nb and Ti-Zr alloys: Stability and Young’s modulus Metal–insulator transition tuned by oxygen vacancy migration across TiO2/VO2 interface... Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids Tracking ion intercalation into layered Ti 3 C 2 MXene films across length scales The correlation between N deficiency and the mechanical properties of the Ti2AlNy MAX phase Doped NiO: The mottness of a charge transfer insulator... QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion... Multiscale and Multimodal Characterization of 2D Titanium Carbonitride MXene Multiscale and Multimodal Characterization of 2D Titanium Carbonitride MXene Effects of Surface Terminations of 2D Bi2WO6 on Photocatalytic Hydrogen Evolution from Water Splitting Exascale Applications: Skin in the Game Local structure of potassium doped nickel oxide: a combined experimental-theoretical study Computational Discovery and Design of MXenes for Energy Applications: Status, Successes, and Opportunities Computational Discovery and Design of MXenes for Energy Applications: Status, Successes, and Opportunities Interfacial and electronic properties of heterostructures of MXene and graphene Edge Segregated Polymorphism in 2D Molybdenum Carbide Compton profile of VO2 across the metal-insulator transition: Evidence of a non-Fermi liquid metal... Self-diffusion of Ti interstitial based point defects and complexes in TiC... Computational Screening of MXene Electrodes for Pseudocapacitive Energy Storage Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo Coupling of Acetaldehyde to Crotonaldehyde on CeO2–x(111): Bifunctional Mechanism and Role of Oxygen Vacancies Hybrid Dft Investigation of the Energetics of Mg Ion Diffusion In α-moo3 An efficient hybrid orbital representation for quantum Monte Carlo calculations... An efficient hybrid orbital representation for quantum Monte Carlo calculations Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides Pagination First page « First Previous page ‹‹ Page 1 Current page 2 Page 3 … Next page ›› Last page Last » Key Links Curriculum Vitae Google Scholar ORCID LinkedIn IMPACT@ORNL 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 Theory and Computation Section Nanomaterials Theory Institute Group
