Energy changes associated with some decomposition steps of 1,3,3-trinitroazetidine. A non-local density functional study

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

John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.7K citations

Natural Sciences, Physics, Condensed Matter Physics +11

Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds

Frank H. Allen, Olga Kennard, Lee Brammer et al. · Journal of the Chemical Society Perkin Transactions 2 · 1987 · 8K citations

Natural Sciences, Chemistry, Crystal Structure +16

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

John P. Perdew · Physical review. B, Condensed matter · 1986 · 4.3K citations

Natural Sciences, Chemistry, Physical Chemistry +13

Density functional calculations of molecular bond energies

Axel D. Becke · The Journal of Chemical Physics · 1986 · 1.7K citations

Natural Sciences, Chemistry, Physics +15

The influence of self-consistency on nonlocal density functional calculations

Liangyou Fan, Tom Ziegler · The Journal of Chemical Physics · 1991 · 217 citations

Natural Sciences, Chemistry, Physics +16