Nature Chemistry · 2016 · 536 citations · 35 references
Natural SciencesChemical EngineeringChemistryDrug DesignMaterials ChemistryOrganic ChemistryCrystal EngineeringIntermolecular ForcesMolecular DockingMolecular Orbital TheoryProtein-ligand DockingSelf-assemblyBinding-site EngineeringCovalent DockingCovalent Organic FrameworksLigand PreparationSmall-molecule Docking
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
First principles methods using CASTEP
Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text
Natural Sciences, Chemistry, Physics +17
Porous, Crystalline, Covalent Organic Frameworks
Adrien P. Côté, Annabelle I. Benin, N.W. Ockwig et al. · Science · 2005 · 8.1K citations