Calculation of hydration enthalpies of aqueous transition metal cations using two coordination shells and central ion substitution

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

Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials

Karin Eichkorn, Florian Weigend, Oliver Treutler et al. · Theoretical Chemistry Accounts · 1997 · 3.5K citations

Natural Sciences, Chemistry, Physics +13

Calculation of Redox Potentials and p<i>K</i>_aValues of Hydrated Transition Metal Cations by a Combined Density Functional and Continuum Dielectric Theory

Jian Li, Cindy L. Fisher, Jun L. Chen et al. · Inorganic Chemistry · 1996 · 234 citations

Natural Sciences, Chemistry, Computational Chemistry +16