Concepedia

From atoms to biomolecules: a fruitful perspective

Émilie Cauët, Thomas Carette, Clément Lauzin, Jiguang Li, Jérôme Loreau, Maxence Delsaut, C. Nazé, Simon Verdebout, Stéphane Vranckx, Michel Godefroid,

Theoretical Chemistry Accounts · 2012 · 19 citations · 146 references

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146

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 · 31.7K citations

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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

, , +10

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 · 15.5K citations

, , +17

Energy-adjustedab initio pseudopotentials for the second and third row transition elements

Dirk Andrae, Michael Dolg, Hermann Stoll · Theoretica Chimica Acta · 1990 · 8.5K citations

, , +10

An efficient internally contracted multiconfiguration–reference configuration interaction method

Hans‐Joachim Werner, Peter J. Knowles · The Journal of Chemical Physics · 1988 · 3.9K citations

, , +15