title: Density functional theory across chemistry, physics and biology.
abstract: The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg-Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this Theme Issue attempts to give a flavour of selected aspects of DFT.
authors: EaStCHEM, School of Chemistry, University of St Andrews, , North Haugh, St Andrews KY16 9ST, UK.
authors: Tanja
authors: T
authors: van Mourik
authors: Michael
authors: M
authors: Bühl
authors: Marie-Pierre
authors: MP
authors: Gaigeot
mesh_terms: D001703:Biophysics / Q000379:methods*; D019295:Computational Biology; D004578:Electron Spin Resonance Spectroscopy / Q000379:methods; D004583:Electrons; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D010777:Photochemistry / Q000379:methods; D010788:Photosynthesis; D010825:Physics / Q000379:methods*; D011789:Quantum Theory; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water
keywords: EPR; NMR; density functional theory; excited states; liquid state; solid state