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DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex
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Citations
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References
2015
Year
EngineeringComputational ChemistryChemistryElectronic StructureSpectra-structure CorrelationPhysical PropertiesQuantum MaterialsTd-dft StudiesBiophysicsTd-dft CalculationsPhysicsOne-electron Excitation StatesPhysical ChemistryQuantum ChemistrySolid-state PhysicAb-initio MethodNatural SciencesApplied PhysicsCondensed Matter PhysicsElectronic StructuresMolecular Complex
The electronic structures and physical properties of [Co<sub>2</sub>Fe<sub>2</sub>(CN)<sub>6</sub>(tp*)<sub>2</sub>(dtbbpy)<sub>4</sub>](PF<sub>6</sub>)<sub>2</sub>·2MeOH are investigated by DFT and TD-DFT calculations.
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