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Inorganic Chemistry|December 19, 2006
Multireference ab initio calculations on reaction intermediates of the multicopper oxidasesJakub Chalupský, Frank Neese, Edward I Solomon, et al.Inorganic Chemistry|May 3, 2021
Converged Structural and Spectroscopic Properties for Refined QM/MM Models of AzurinChristine E Schulz, Maurice van Gastel, Dimitrios A Pantazis, et al.JACS Au|December 1, 2021
Cobalt-Catalyzed Hydrosilylation of Carbon Dioxide to the Formic Acid, Formaldehyde, and Methanol Level-How to Control the Catalytic Network?Hanna H Cramer, Shengfa Ye, Frank Neese, et al.Inorganic Chemistry|October 8, 2015
Magneto-Structural Correlations in a Series of Pseudotetrahedral [Co(II)(XR)4](2-) Single Molecule Magnets: An ab Initio Ligand Field StudyElizaveta A Suturina, Dimitrios Maganas, Eckhard Bill, et al.Journal of Computational Chemistry|June 14, 2017
A toolchain for the automatic generation of computer codes for correlated wavefunction calculationsMartin Krupička, Kantharuban Sivalingam, Lee Huntington, et al.Journal of Chemical Theory and Computation|August 7, 2025
Broadening the Scope of the ETS-NOCV Scheme: A Versatile Implementation in ORCARonald Cárdenas Sabando, Christoph Riplinger, Frank Wennmohs, et al.Chembiochem : a European Journal of Chemical Biology|May 25, 2013
Theoretical spectroscopy of the Ni(II) intermediate states in the catalytic cycle and the activation of [NiFe] hydrogenasesTobias Krämer, Mario Kampa, Wolfgang Lubitz, et al.Science Advances|June 28, 2024
The spin-forbidden transition in iron(IV)-oxo catalysts relevant to two-state reactivityDerek B Rice, Deniz Wong, Thomas Weyhermüller, et al.Inorganic Chemistry|October 9, 2012
Key hydride vibrational modes in [NiFe] hydrogenase model compounds studied by resonance Raman spectroscopy and density functional calculationsHannah S Shafaat, Katharina Weber, Taras Petrenko, et al.Journal of Chemical Theory and Computation|December 2, 2015
Geometries of Third-Row Transition-Metal Complexes from Density-Functional TheoryMichael Bühl, Christoph Reimann, Dimitrios A Pantazis, et al.Pageof 54