Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

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

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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Engineering, Physics, Natural Sciences +11

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

Stefan Grimme · Journal of Computational Chemistry · 2006 · 29.9K citations

Materials Science, New Density Functional, Chemical Engineering +14

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

Alexandre Tkatchenko, Matthias Scheffler · Physical Review Letters · 2009 · 6.1K citations · Full text

Engineering, Correction Method, Computational Chemistry +16

Van der Waals Density Functional for General Geometries

M. Dion, Hanna A. Rydberg, Elsebeth Schröder et al. · Physical Review Letters · 2004 · 5.5K citations · Full text