Concepedia

Equilibrium and kinetic isotopic fractionation in the CO2 hydration and hydroxylation reactions: Analysis of the role of hydrogen-bonding via quantum mechanical calculations

Jason D. Boettger, James D. Kubicki

Geochimica et Cosmochimica Acta · 2020 · 19 citations · 85 references

DOI

Concepts

References

85

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

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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 · 100.1K citations

, , +17

Matplotlib: A 2D Graphics Environment

John D. Hunter · Computing in Science & Engineering · 2007 · 39.6K citations

, , +17

Effect of the damping function in dispersion corrected density functional theory

Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 27.1K citations

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