Paul R Kent Distinguished R&D Staff Contact kentpr@ornl.gov | 865.574.4845 All Publications Surface Reorganization Leads to Enhanced Photocatalytic Activity in Defective BiOCl... Toward a predictive theory of correlated materials... Double transition metal MXenes with wide band gaps and novel magnetic properties... In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides... Oxygen vacancy formation energies in PbTiO3/SrTiO3 superlattice... Fast Rotational Diffusion of Water Molecules in a 2D Hydrogen Bond Network at Cryogenic Temperatures... Dimensional control of defect dynamics in perovskite oxide superlattices... Understanding the MXene Pseudocapacitance... In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides Electronic properties of doped and defective NiO: A quantum Monte Carlo study... Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo... Accuracy of ab initio electron correlation and electron densities in vanadium dioxide... Development of QMCPACK for Exascale Scientific Computing... Multimodality of Structural, Electrical, and Gravimetric Responses of Intercalated MXenes to Water... Quantum Many-Body Effects in Defective Transition-Metal-Oxide Superlattices... Combining configurational energies and forces for molecular force field optimization... Combining configurational energies and forces for molecular force field optimization... Atomic Defects and Edge Structure in Single-layer Ti3C2Tx MXene... Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3... Computational Insights into Materials and Interfaces for Capacitive Energy Storage... Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo... Improved Treatment of Exact Exchange in Quantum ESPRESSO... Effects of Partial La Filling and Sb Vacancy Defects on CoSb3 Skutterudites... Competing antiferromagnetism in a quasi-2d itinerant ferromagnet: Fe3GeTe2... Itinerant Antiferromagnetism in RuO2... Pagination First page « First Previous page ‹‹ … Page 2 Current page 3 Page 4 … 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