Publikationen

Gómez‐Piñeiro, R. J.; Pantazis, D. A.; Orio, M. Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants. ChemPhysChem 2020, 21, 2667–2679.

Ghafarian Shirazi, R.; Pantazis, D. A.; Neese, F. Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes. Molecular Physics 2020, 118, e1764644.

Sirohiwal, A.; Neese, F.; Pantazis, D. A. Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society 2020, 142, 18174–18190.

Sirohiwal, A.; Berraud-Pache, R.; Neese, F.; Izsák, R.; Pantazis, D. A. Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B 2020, 124, 8761–8771.

Pantazis, D. A. Evaluation of new low-valent computational models for the oxygen-evolving complex of photosystem II. Chemical Physics Letters 2020, 753, 137629.

Rolfes, J. D.; Neese, F.; Pantazis, D. A. All‐electron scalar relativistic basis sets for the elements Rb–Xe. Journal of Computational Chemistry 2020, 41, 1842–1849.

Cox, N.; Pantazis, D. A.; Lubitz, W. Current Understanding of the Mechanism of Water Oxidation in Photosystem II and Its Relation to XFEL Data. Annual Review of Biochemistry 2020, 89, 795–820.

Neale, S. E.; Pantazis, D. A.; Macgregor, S. A. Accurate computed spin-state energetics for Co(III) complexes: implications for modelling homogeneous catalysis. Dalton Transactions 2020, 49, 6478–6487.

Stamos, N.-A.; Ferentinos, E.; Chrysina, M.; Raptopoulou, C. P.; Psycharis, V.; Sanakis, Y.; Pantazis, D. A.; Kyritsis, P.; Mitrikas, G. Unusual ³¹P Hyperfine Strain Effects in a Conformationally Flexible Cu(II) Complex Revealed by Two-Dimensional Pulse EPR Spectroscopy. Inorganic Chemistry 2020, 59, 3666–3676.