Concepedia

Silver in geological fluids from in situ X-ray absorption spectroscopy and first-principles molecular dynamics

Gleb S. Pokrovski, Jacques Roux, G. Ferlat, Romain Jonchière, Ari P. Seitsonen, Rodolphe Vuilleumier, Jean‐Louis Hazemann

Geochimica et Cosmochimica Acta · 2012 · 51 citations · 108 references

DOI

Concepts

References

108

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

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

, , +17

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

, , +17

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.9K citations · Full text

, , +15

A molecular dynamics method for simulations in the canonical ensemble

Shūichi Nosé · Molecular Physics · 1984 · 10.1K citations

, , +15