COSMO-RS based predictions for the SAMPL6 logP challenge

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 52.9K citations

Localized Excited State, Engineering, Exchange Energies +17

XGBoost

2016 · 44.2K citations · Full text

Cluster Computing, Engineering, Machine Learning +16

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.6K citations

Correlation Energy, Engineering, Randomphase Approximation +18

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 · 9.3K citations

Engineering, Computational Chemistry, Chemistry +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 · 9K citations

Engineering, Physics, Theoretical Inorganic Chemistry +13