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Assignment of Vibrational Spectra of 1,10-Phenanthroline by Comparison with Frequencies and Raman Intensities from Density Functional Calculations
(2004)The Journal of Physical Chemistry AJournal Article -
Dinuclear Diazene Iron and Ruthenium Complexes as Models for Studying Nitrogenase Activity
(2001)Chemistry - A European JournalJournal Article -
Stabilization of diazene in Fe(II)–sulfur model complexes relevant for nitrogenase activity. I. A new approach to the evaluation of intramolecular hydrogen bond energies
(2001)Theoretical Chemistry AccountsJournal Article -
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
(2001)Theoretical Chemistry AccountsJournal Article -
The generalized Douglas–Kroll transformation
(2002)The Journal of Chemical PhysicsJournal Article -
Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)]
(2005)The Journal of Chemical PhysicsJournal Article -
The “Invisible” 13C NMR Chemical Shift of the Central Carbon Atom in [(Ph3PAu)6C]2+: A Theoretical Investigation
(2005)Chemistry - A European JournalJournal Article -
Nitrogen Fixation under Mild Ambient Conditions: Part I—The Initial Dissociation/Association Step at Molybdenum Triamidoamine Complexes
(2005)Chemistry - A European JournalJournal Article -
Theoretical Study of Catalytic Dinitrogen Reduction under Mild Conditions
(2005)Inorganic ChemistryJournal Article -
Understanding the Template Preorganization Step of an Artificial Arginine Receptor
(2005)Journal of the American Chemical SocietyJournal Article