Panchapakesan Ganesh Section Head, Theory & Computation Section, Center for Nanophase Materials Sciences Contact GANESHP@ORNL.GOV All Publications Development of a ReaxFF Potential for Carbon Condensed Phases and its Application to the Thermal Fragmentation of a large Fullerene Aqueous proton transfer across single-layer graphene Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry Binding and Diffusion of Lithium in Graphite: Quantum Monte-Carlo benchmarks and validation of van der Waals density functional methods Understanding the Interactions Between Oxygen Vacancies at SrTiO3 (001) Surfaces... Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods Spin-Resolved Self-Doping Tunes the Intrinsic Half-Metallicity of AlN Nanoribbons ... Understanding the origin of high-rate intercalation pseudocapacitance in Nb2O5 crystals... Ionic Disproportionation of Charge Transfer Salt Driven by Surface Epitaxy Characterization of Sodium Ion Electrochemical Reaction with Tin Anodes: Experiment and Theory... Oxygen Control of Atomic Structure and Physical Properties of SrRuO3 Surfaces Structure-activity relationship of Au-ZrO2 catalyst on formation of hydroxyl groups and its influence on CO oxidation Intrinsic thermodynamic and kinetic properties of Sb electrodes for Li-ion and Na-ion batteries: Experiment and Theory The role of random electric fields in relaxors... Structure-Activity Relationship of Zirconia Surface on Formation of Hydroxyl Groups and Its Influence on CO Oxidation... Solid-electrolyte Interphase Formation and Electrolyte Reduction at Li-ion Battery Graphite Anodes: A First- Principles Molec... Understanding controls on interfacial wetting at epitaxial graphene: Experiment and Theory... Understanding controls on interfacial wetting at epitaxial graphene: Experiment and Theory Role of hydroxyl groups on the stability and catalytic activity of Au nanoparticles on rutile surface... Formation, characterization and dynamics of onion like carbon structures from nanodiamonds using reactive force-fields for electrical energy storage Accurate static and dynamic properties of liquid-electrolytes for Li-ion batteries from ab initio molecular dynamics... Cooperative interactions and novel structural ordering in H2S-H2... Pagination First page « First Previous page ‹‹ … Page 3 Page 4 Current page 5 Key Links Curriculum Vitae Google Scholar ORCID LinkedIn Organizations Physical Sciences Directorate User Facilities Center for Nanophase Materials Sciences Theory and Computation Section
Research Highlight Modeling and Machine Learning Pipeline for Interpreting Specular Neutron Reflectivity of Thin Block Copolymers
Research Highlight Controlling edge structures through automated electron beam control via “drill bit” beam pathways
Research Highlight The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6
