Concepedia

Boron isotope fractionation between B(OH)3 and B(OH)4− in aqueous solution: A theoretical investigation beyond the harmonic and Born−Oppenheimer approximations

Xinya Yin, Feixiang Liu, Qi Liu, Yining Zhang, Caihong Gao, Siting Zhang, Moira K. Ridley, Yun Liu

Chemical Geology · 2023 · 12 citations · 87 references

References

87

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

Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations

Electron Density, Chemical Thermodynamics, Engineering +13

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 · 98.6K citations

Electron Density, Gradient Expansions, Engineering +14

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.2K citations

Primitive Basis Sets, Engineering, Many-body Quantum Physic +19

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

R. Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics · 1980 · 17.1K citations

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

Rick A. Kendall, Thom H. Dunning, Robert J. Harrison · The Journal of Chemical Physics · 1992 · 15.3K citations

Engineering, Diffuse Character, Molecular Biology +17