10 results on '"density functional theory"'
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2. First principles modeling of the metal-electrolyte interface: A novel approach to the study of the electrochemical interface
3. 360⁰ -View of Quantum Theory and Ab Initio Simulation at Extreme Conditions: 2014 Sanibel Symposium
4. Electron Transport Modeling of Molecular Nanoscale Bridges Used in Energy Conversion Schemes
5. Electron Transport Modeling of Molecular Nanoscale Bridges Used in Energy Conversion Schemes
6. A comparison of different methods to implement higher order derivatives of density functionals
7. Density Functional Theory for Phase-Ordering Transitions
8. Multiscale Multiphysics Developments for Accident Tolerant Fuel Concepts
9. Isotopic Studies of O-O Bond Formation During Water Oxidation (SISGR)
10. Surface Termination of M1 Phase and Rational Design of Propane Ammoxidation Catalysts
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