The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models—A theoretical study

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

Natural Sciences, Chemistry, Physics +17

Fully optimized contracted Gaussian basis sets for atoms Li to Kr

Ansgar Schäfer, Hans W. Horn, Reinhart Ahlrichs · The Journal of Chemical Physics · 1992 · 9.6K citations

Natural Sciences, Chemistry, Physics +11

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

Andreas Klamt, Gerrit Schüürmann · Journal of the Chemical Society Perkin Transactions 2 · 1993 · 9.4K citations

Natural Sciences, Chemistry, Physics +17

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

Ansgar Schäfer, Christian Huber, Reinhart Ahlrichs · The Journal of Chemical Physics · 1994 · 9.2K citations

Natural Sciences, Chemistry, Computational Chemistry +12

Electronic structure calculations on workstation computers: The program system turbomole

Reinhart Ahlrichs, Michael Bär, Marco Häser et al. · Chemical Physics Letters · 1989 · 8.5K citations

Computing, Computer Science, High-performance Computing +9