Journal of the American Chemical Society · 2018 · 18 citations · 45 references
Natural SciencesBiochemistryChemistryEnzymologySpectroscopyTheoretical ChemistryAb Initio MethodsCatalytic MechanismsEnzyme BiophysicsEnzyme FunctionMolecular Orbital TheoryRedox EnzymesCovalency In Metal-ligand BondsJahn-teller DistortionJahn-teller EffectsMagnetic Circular DichroismMetal-ligand CovalencyMolybdenum EnzymesOxidation State ChangesUltraviolet Photoelectron Spectroscopy
Mo(bdt) contains an intriguing vibronic progession that is dominated by a "missing-mode" that is composed of PJT-active distortions. We discuss the relationship of the PJT distortions to facile electron transfer in molybdenum enzymes.
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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
VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations
Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 13.1K citations
Natural Sciences, Chemistry, Physics +17