Concepedia

Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic induction

Anil Boda, Sk. Musharaf Ali, Hanmanth Rao, Sandip Ghosh

Journal of Molecular Modeling · 2012 · 57 citations · 64 references

Concepts

Materials ScienceInorganic ChemistryElectronic InductionEngineeringLithium-ion BatteryOrganometallic ElectrochemistryEnergy StorageModel CrownChemistryLithium Metal IonElectrochemistry

References

64

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 52.9K citations

Localized Excited State, Engineering, Exchange Energies +17

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 21.7K citations

Engineering, Proton-coupled Electron Transfer, Computational Chemistry +16

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.1K citations

Parallel Calculations, Engineering, Detailed Speecup Results +18

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.6K citations

Correlation Energy, Engineering, Randomphase Approximation +18

Electronic structure calculations on workstation computers: The program system turbomole

Reinhart Ahlrichs, Michael Bär, Marco Häser et al. · Chemical Physics Letters · 1989 · 8.4K citations

Physical Design (Electronics), Program System Turbomole, Engineering +13