Concepedia

DFT and thermodynamics calculations of surface cation release in LiCoO2

Ali Abbaspour Tamijani, Joseph W. Bennett, Diamond T. Jones, Natalia Cartagena-Gonzalez, Zachary R. Jones, Elizabeth D. Laudadio, Robert J. Hamers, Juan A. Santana, Sara E. Mason

Applied Surface Science · 2020 · 46 citations · 62 references

Concepts

Natural SciencesChemistryMaterials SciencePhysical ChemistrySurface ChemistryTheoretical ChemistryAb Initio MethodsDensity Functional TheorySurface EnergySurface KineticsSurface PhysicsSurface ThermodynamicsAb Initio Potential Energy SurfacesDlvo TheoryLayered Oxide CathodesMineral Dissolution MechanismsOxidation Thermodynamics

References

62

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

Natural Sciences, Chemistry, Computational Chemistry +15

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

Natural Sciences, Chemistry, Physics +17

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

Natural Sciences, Materials Science, Physics +17

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

Natural Sciences, Physics, Computational Chemistry +13

Electrical Energy Storage for the Grid: A Battery of Choices

Bruce Dunn, Haresh Kamath, Jean‐Marie Tarascon · Science · 2011 · 14.7K citations

Engineering, Chemical Engineering, Electrical Engineering +17