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Science (New York, N.Y.)|August 16, 2014
Photosynthesis. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formationNicholas Cox, Marius Retegan, Frank Neese, et al.Inorganic Chemistry|February 1, 2018
Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum ChemistryChristina Römelt, Shengfa Ye, Eckhard Bill, et al.Inorganic Chemistry|May 19, 2007
Origin of the zero-field splitting in mononuclear octahedral dihalide MnII complexes: an investigation by multifrequency high-field electron paramagnetic resonance and density functional theoryCarole Duboc, Thida Phoeung, Samir Zein, et al.The Journal of Chemical Physics|March 3, 2005
Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+Antony Fouqueau, Mark E Casida, Latévi Max Lawson Daku, et al.Inorganic Chemistry|April 29, 2009
Iron(II) complexes with redox-active tetrazene (RNNNNR) ligandsRyan E Cowley, Eckhard Bill, Frank Neese, et al.Journal of the American Chemical Society|September 16, 2004
Carboxylate binding in copper histidine complexes in solution and in zeolite Y: X- and W-band pulsed EPR/ENDOR combined with DFT calculationsDebbie Baute, Dafna Arieli, Frank Neese, et al.Inorganic Chemistry|March 19, 2013
Hydrogen-bonding effects on the reactivity of [X-Fe(III)-O-Fe(IV)═O] (X = OH, F) complexes toward C-H bond cleavageGenqiang Xue, Caiyun Geng, Shengfa Ye, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|May 28, 2016
A realistic in silico model for structure/function studies of molybdenum-copper CO dehydrogenaseDalia Rokhsana, Tao A G Large, Morgan C Dienst, et al.Physical Chemistry Chemical Physics : PCCP|March 23, 2017
Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlationYury Minenkov, Giovanni Bistoni, Christoph Riplinger, et al.ACS Catalysis|January 8, 2026
Deciphering Asymmetric Induction in Photoredox Catalysis by Chiral CounteranionsLorenzo Baldinelli, Sofia Lerda, Riya Kayal, et al.Pageof 54