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Annual Review of Biochemistry|March 27, 2020
Current Understanding of the Mechanism of Water Oxidation in Photosystem II and Its Relation to XFEL DataNicholas Cox, Dimitrios A Pantazis, Wolfgang LubitzJournal of Chemical Theory and Computation|November 24, 2015
A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in MonosaccharidesW M C Sameera, Dimitrios A PantazisAngewandte Chemie (International Ed. in English)|April 8, 2021
Orientational Jahn-Teller Isomerism in the Dark-Stable State of Nature's Water OxidaseMaria Drosou, Georgia Zahariou, Dimitrios A PantazisProceedings of the National Academy of Sciences of the United States of America|September 12, 2013
Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramerMontserrat Pérez Navarro, William M Ames, Håkan Nilsson, et al.The Journal of Chemical Physics|July 20, 2006
First-principles calculations of zero-field splitting parametersDmitry Ganyushin, Frank NeeseProceedings of the National Academy of Sciences of the United States of America|January 12, 2011
Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition stateShengfa Ye, Frank NeeseThe Journal of Chemical Physics|September 8, 2011
An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functionalChristian Kollmar, Frank NeeseInorganic Chemistry|January 7, 2010
Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theoryShengfa Ye, Frank NeeseJournal of Chemical Theory and Computation|November 22, 2015
How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero-Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand-Field AnalysisShengfa Ye, Frank NeeseThe Journal of Chemical Physics|January 22, 2018
Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2)Peter Pinski, Frank NeesePageof 61