Physical Chemistry Chemical Physics · 2022 · 30 citations · 68 references
Natural SciencesBiophysicsChemistryComputational BiophysicsComputational ChemistryTheoretical ChemistryAb Initio MethodsComputational Molecular BiophysicsMolecular DynamicsMolecular ModelingSolvation ModelingSolvation TheoryAb Initio Molecular DynamicsAqueous SolvationEquilibriumExchange-correlation FunctionalsIon-water InteractionsMolecular Dynamics In SolutionMolecular Dynamics SolvationSolvation Structure
The solvation structures of calcium (Ca 2+ ) and magnesium (Mg 2+ ) ions with the presence of hydroxide (OH − ) ion in water are essential for understanding their roles in biological and chemical processes but have not been fully explored.
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Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text
Norm-Conserving Pseudopotentials
D. R. Hamann, M. Schlüter, Chun-Yueh Chiang · Physical Review Letters · 1979 · 4.4K citations
Natural Sciences, Chemistry, Physics +13