Concepedia
Polyhedron · 2020 · 16 citations · 52 references
Natural SciencesMedicineMolecular BiologyChemical BiologyMolecular DockingDrug Discovery
52
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations
Electron Density, Chemical Thermodynamics, Engineering +13
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 98.6K citations
Electron Density, Gradient Expansions, Engineering +14
A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 53.8K citations
Engineering, Physics, Natural Sciences +11
Crystal structure refinement with<i>SHELXL</i>
George M. Sheldrick · Acta Crystallographica Section C Structural Chemistry · 2014 · 41.1K citations · Full text
X-ray Crystallography, Materials Science, Crystal Structure +13
<i>WinGX</i>suite for small-molecule single-crystal crystallography
Louis J. Farrugia · Journal of Applied Crystallography · 1999 · 18.8K citations
X-ray Crystallography, Crystal Structure, Molecular Sciences +14