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Chemical 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 the American Chemical Society|March 26, 2024
Correlating Structure with Spectroscopy in Ascorbate Peroxidase Compound IIMursaleem Ansari, Sinjini Bhattacharjee, 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 PantazisInorganic Chemistry|March 15, 2017
What Can We Learn from a Biomimetic Model of Nature's Oxygen-Evolving Complex?Satadal Paul, Nicholas Cox, 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 <sup>57</sup>Fe Mössbauer parametersGolokesh Santra, Frank Neese, Dimitrios A PantazisJournal of Chemical Theory and Computation|August 8, 2024
Combined Multireference-Multiscale Approach to the Description of Photosynthetic Reaction CentersMaria Drosou, Sinjini Bhattacharjee, Dimitrios A PantazisJournal of Chemical Theory and Computation|February 10, 2021
How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction CenterAbhishek Sirohiwal, Frank Neese, Dimitrios A PantazisPageof 15