Concepedia

On the performance of the hybrid TPSS meta-GGA functional to study the singlet open-shell structures: A combined theoretical and experimental investigations of the Ni2O2 molecule

Fayçal Allouti, L. Manceron, M. E. Alikhani

Journal of Molecular Structure THEOCHEM · 2009 · 10 citations · 42 references

Concepts

Singlet Open-shell StructuresEngineeringTheoretical Inorganic ChemistryNatural SciencesApplied PhysicsPhysical ChemistryComputational ChemistryQuantum ChemistryChemistryCrystallographyNi2o2 MoleculeExperimental Investigations

References

42

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

Numerical Analysis, Engineering, Machine Learning +19

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 98.6K citations

Electron Density, Gradient Expansions, Engineering +14

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

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

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 22.5K citations

Vibrational Absorption, Engineering, Altmetric Attention Score +16