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Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|May 5, 2011
Correlated wavefunction methods in bioinorganic chemistryFrank Neese, Dimitrios G Liakos, Shengfa YeThe Journal of Physical Chemistry. A|August 14, 2008
Prediction of iron K-edge absorption spectra using time-dependent density functional theorySerena DeBeer George, Taras Petrenko, Frank NeeseChemical Science|June 24, 2021
Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexesAbhishek Sirohiwal, Frank Neese, Dimitrios A PantazisDalton Transactions (Cambridge, England : 2003)|April 15, 2011
Magnetic circular dichroism spectroscopy on the Cr₈ antiferromagnetic ringJoris van Slageren, Stergios Piligkos, Frank NeeseInorganic Chemistry|April 7, 2016
Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol DioxygenasesGemma J Christian, Frank Neese, Shengfa YeJournal of Chemical Theory and Computation|April 12, 2016
Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital ApproachesMiho Isegawa, Frank Neese, Dimitrios A PantazisInorganic Chemistry|October 23, 2009
A multiconfigurational ab initio study of the zero-field splitting in the di- and trivalent hexaquo-chromium complexesDimitrios G Liakos, Dmitry Ganyushin, Frank NeeseThe Journal of Physical Chemistry. A|December 17, 2019
Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell SystemsDimitrios G Liakos, Yang Guo, Frank NeeseJournal of Inorganic Biochemistry|August 13, 2019
Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem IIVera Krewald, Frank Neese, Dimitrios A PantazisPhotosynthesis Research|February 25, 2009
Density functional theoryMaylis Orio, Dimitrios A Pantazis, Frank NeesePageof 54