On Predicting Mössbauer Parameters of Iron-Containing Molecules with Density-Functional Theory

Chemistry

• Density Functional Theory 100%
• DFT-B3LYP Calculation 100%
• Electronic State 66%
• Solvation 66%
• Iron Complex 66%
• Ground State 33%
• Density Functional Theory Approaches 33%
• Isomerism 33%
• Quadrupole Splitting 33%

Material Science

• Density 100%
• Iron Complex 40%
• Solvation 40%
• Electronic Structure 20%

Keyphrases

• Geometric Isomerism 25%