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  1. NaTiO2: a layered anode material for sodium-ion batteries
  2. Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study
  3. Theoretical capacity achieved in a LiMn0.5Fe0.4Mg0.1BO3 cathode by using topological disorder
  4. Computational and experimental investigation of TmAgTe2and XYZ2compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening
  5. Particle-size and morphology dependence of the preferred interface orientation in LiFePO4 nano-particles
  6. Data-mined similarity function between material compositions
  7. The Stuff of Dreams
  8. Efficient creation and convergence of surface slabs
  9. Low hole polaron migration barrier in lithium peroxide
  10. Feasibility of band gap engineering of pyrite FeS 2
  11. Thermodynamics and Kinetics of Phase Transformations in Hydrogen Storage Materials
  12. Electrochemical Properties of Monoclinic NaMnO2
  13. Ab initio study of the low-temperature phases of lithium imide
  14. Exact expressions for structure selection in cluster expansions
  15. Effect of Particle Size on Hydrogen Release from Sodium Alanate Nanoparticles
  16. Opportunities and challenges for first-principles materials design and applications to Li battery materials
  17. Particle Size Dependence of the Ionic Diffusivity
  18. First-principles determination of charge and orbital interactions in Fe 3 O 4
  19. A Feasibility Study of Steelmaking by Molten Oxide Electrolysis (TRP9956)
  20. Tailoring the Morphology of LiCoO2: A First Principles Study
  21. Bayesian approach to cluster expansions
  22. ChemInform Abstract: Battery Materials for Ultrafast Charging and Discharging.
  23. Phase diagram and electrochemical properties of mixed olivines from first-principles calculations
  24. Battery materials for ultrafast charging and discharging
  25. Factors that affect Li mobility in layered lithium transition metal oxides
  26. Oxidation energies of transition metal oxides within the GGA + U framework
  27. Spin transitions in the Fe x Mn 1 − x S 2 system
  28. Materials for Electrochemical Energy Conversion and Storage
  29. Coarse-Graining Protein Energetics in Sequence Variables
  30. Electronic-Enthalpy Functional for Finite Systems Under Pressure
  31. Data Mining in Materials Development
  32. Data Mining in Materials Development
  33. Role of Electronic Structure in the Susceptibility of Metastable Transition-Metal Oxide Structures to Transformation
  34. Predicting Crystal Structures with Data Mining of Quantum Calculations
  35. First-principles study of magnetism in spinel MnO 2
  36. S = 1 2 chains and spin-Peierls transition in TiOCl
  37. Data Mining Approach to Ab-Initio Prediction of Crystal Structure
  38. Computational Modeling and Simulation for Rechargeable Batteries
  39. Dynamics of an Inhomogeneously Coarse Grained Multiscale System
  40. Preface
  41. Ab INITIO CALCULATION OF THE LixCoO2 PHASE DIAGRAM