Electromerism and linkage isomerism in biologically-relevant FeSO complexes

Energy-adjustedab initio pseudopotentials for the second and third row transition elements

Dirk Andrae, Michael Dolg, Hermann Stoll · Theoretica Chimica Acta · 1990 · 8.5K citations

Natural Sciences, Chemistry, Physics +10

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

Yan Zhao, Donald G. Truhlar · The Journal of Physical Chemistry A · 2005 · 1.7K citations

Natural Sciences, Chemistry, Physics +17

Tautomeric catecholate-semiquinone interconversion via metal-ligand electron transfer. Structural, spectral, and magnetic properties of (3,5-di-tert-butylcatecholato)(3,5-di-tert-butylsemiquinone)(bipyridyl)cobalt(III), a complex containing mixed-valence organic ligands

Robert M. Buchanan, Cortlandt G. Pierpont · Journal of the American Chemical Society · 1980 · 443 citations

Natural Sciences, Chemistry, Biophysical Chemistry +16

Sulfite Reductase Structure at 1.6 Å: Evolution and Catalysis for Reduction of Inorganic Anions

Brian R. Crane, Lewis M. Siegel, Elizabeth D. Getzoff · Science · 1995 · 346 citations

Life Sciences, Biochemistry, Molecular Biology +17

On the role of the axial ligand in heme proteins: a theoretical study

Patrik Rydberg, Emma Sigfridsson, Ulf Ryde · JBIC Journal of Biological Inorganic Chemistry · 2004 · 196 citations · Full text

Life Sciences, Biochemistry, Biophysics +12