Concepedia
Applied Surface Science · 2021 · 31 citations · 45 references
Oxygen Reduction ReactionInorganic ChemistryChemical EngineeringEngineeringMolecular ElectrochemistryReactive Nitrogen SpecieHigh Electroreduction ActivityFemo Heteroatom CoeffectCatalysisChemistryTheoretical ElectrochemistryElectrochemistryComputational Evaluation
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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 · 116.1K citations
Numerical Analysis, Engineering, Computational Chemistry +17
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 80.7K citations
Optical Materials, Engineering, Acoustic Metamaterial +18
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 72.1K citations
Semiconductors, Engineering, Physics +9
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.6K citations
Correlation Energy, Engineering, Many-body Quantum Physic +19
A unified formulation of the constant temperature molecular dynamics methods
Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.3K citations · Full text
Engineering, Canonical Distribution, Rigorous Canonical Distribution +18