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Journal of Chemical Theory and Computation|February 4, 2016
Improved Segmented All-Electron Relativistically Contracted Basis Sets for the LanthanidesDaniel Aravena, Frank Neese, Dimitrios A PantazisFaraday Discussions|February 17, 2011
What is not required to make a single molecule magnetFrank Neese, Dimitrios A PantazisJournal of Chemical Theory and Computation|December 1, 2015
All-Electron Scalar Relativistic Basis Sets for the LanthanidesDimitrios A Pantazis, Frank NeesePhysical Chemistry Chemical Physics : PCCP|January 15, 2016
Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analoguesVera Krewald, Frank Neese, Dimitrios A PantazisChemical 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 PantazisJournal 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 PantazisJournal 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 NeeseJournal of Chemical Theory and Computation|November 20, 2015
Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem IIMarius Retegan, Frank Neese, Dimitrios A PantazisPhysical Chemistry Chemical Physics : PCCP|August 30, 2024
Extensive reference set and refined computational protocol for calculations of 57Fe Mössbauer parametersGolokesh Santra, Frank Neese, Dimitrios A PantazisPageof 66