Journal Article 58 quantum chemistry 46 Research Support, Non-U.S. Gov't 18 density functional theory 8 Ligands 4 machine learning 4 polarizable molecular mechanics 4 mehr ... DFT 3 Review 3 computational chemistry 3 excited states 3 relativistic quantum chemistry 3 DMRG 2 J41CSQ7QDS 2 News 2 Quantum chemistry 2 Zinc 2 ab initio quantum chemistry 2 absorption spectroscopy 2 drug design 2 electron density 2 electronic structure calculations 2 energy decomposition analysis 2 hydrogen bonds 2 molecular mechanics 2 rhenium (I) complexes 2 spin-orbit coupling 2 wave function 2 059QF0KO0R 1 1,2,4-triazole-3-thione inhibitors 1 weniger ...