Concepedia

Theoretical studies on the structure and effective exchange integral (J) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method

Tôru Saitô, Yasutaka Kitagawa, Mitsuo Shoji, Y. Nakanishi, M. Ito, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Chemical Physics Letters · 2008 · 15 citations · 21 references

DOI

Concepts

References

21

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

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

, , +13

A new mixing of Hartree–Fock and local density-functional theories

Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.4K citations

, , +11

Modern quantum chemistry

Lajos Moln r · Nuclear Physics · 1966 · 2.5K citations

, , +3

Gaussian basis sets for molecular calculations. The representation of 3<i>d</i> orbitals in transition-metal atoms

P. Jeffrey Hay · The Journal of Chemical Physics · 1977 · 2K citations

, , +14

A new model for dioxygen binding in hemocyanin. Synthesis, characterization, and molecular structure of the .mu.-.eta.2:.eta.2 peroxo dinuclear copper(II) complexes, [Cu(HB(3,5-R2pz)3)]2(O2) (R = isopropyl and Ph)

Nobumasa Kitajima, Kiyoshi Fujisawa, Chisato Fujimoto et al. · Journal of the American Chemical Society · 1992 · 636 citations

, , +12