Rational Coformer or Solvent Selection for Pharmaceutical Cocrystallization or Desolvation

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

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

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

Supramolecular Synthons in Crystal Engineering—A New Organic Synthesis

Gautam R. Desiraju · Angewandte Chemie International Edition in English · 1995 · 4.8K citations

Fast solvent screening via quantum chemistry: COSMO‐RS approach

Frank Eckert, Andreas Klamt · AIChE Journal · 2002 · 1.8K citations · Full text

Solvent Extraction, Engineering, Experimental Thermodynamics +16