Density functional studies of the n·aσ charge-transfer complexes between NH3 and BrX (X=Cl, Br)

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

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

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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 · 17.5K citations

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Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

A. D. McLean, G. S. Chandler · The Journal of Chemical Physics · 1980 · 9.7K citations

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Can (semi)local density functional theory account for the London dispersion forces?

Sándor Kristyán, Péter Pulay · Chemical Physics Letters · 1994 · 1K citations

Natural Sciences, Chemistry, Physics +13