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Dimitrios A. Pantazis
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All-electron scalar relativistic basis sets for third-row transition metal atoms
DA Pantazis, XY Chen, CR Landis, F Neese
Journal of chemical theory and computation 4 (6), 908-919, 2008
10302008
Biological water oxidation
N Cox, DA Pantazis, F Neese, W Lubitz
Accounts of chemical research 46 (7), 1588-1596, 2013
4812013
Electronic structure of the oxygen-evolving complex in photosystem II prior to OO bond formation
N Cox, M Retegan, F Neese, DA Pantazis, A Boussac, W Lubitz
Science 345 (6198), 804-808, 2014
4552014
Geometries of third-row transition-metal complexes from density-functional theory
M Buhl, C Reimann, DA Pantazis, T Bredow, F Neese
Journal of chemical theory and computation 4 (9), 1449-1459, 2008
4202008
Two Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen‐Evolving Complex of Photosystem II in the S2 State
DA Pantazis, W Ames, N Cox, W Lubitz, F Neese
Angewandte Chemie International Edition 51 (39), 9935-9940, 2012
3582012
What is not required to make a single molecule magnet
F Neese, DA Pantazis
Faraday discussions 148, 229-238, 2011
3452011
Theoretical Evaluation of Structural Models of the S2 State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions
W Ames, DA Pantazis, V Krewald, N Cox, J Messinger, W Lubitz, F Neese
Journal of the American Chemical Society 133 (49), 19743-19757, 2011
2912011
All-electron scalar relativistic basis sets for the lanthanides
DA Pantazis, F Neese
Journal of chemical theory and computation 5 (9), 2229-2238, 2009
2902009
Density functional theory
M Orio, DA Pantazis, F Neese
Photosynthesis research 102 (2), 443-453, 2009
2812009
Metal oxidation states in biological water splitting
V Krewald, M Retegan, N Cox, J Messinger, W Lubitz, S DeBeer, F Neese, ...
Chemical science 6 (3), 1676-1695, 2015
2652015
All-electron scalar relativistic basis sets for the actinides
DA Pantazis, F Neese
Journal of chemical theory and computation 7 (3), 677-684, 2011
2272011
Effect of Ca2+/Sr2+ Substitution on the Electronic Structure of the Oxygen-Evolving Complex of Photosystem II: A Combined Multifrequency EPR, 55Mn-ENDOR, and DFT …
N Cox, L Rapatskiy, JH Su, DA Pantazis, M Sugiura, L Kulik, P Dorlet, ...
Journal of the American Chemical Society 133 (10), 3635-3648, 2011
2252011
A five-coordinate Mn (IV) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding
M Retegan, V Krewald, F Mamedov, F Neese, W Lubitz, N Cox, ...
Chemical Science 7 (1), 72-84, 2016
1512016
Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramer
MP Navarro, WM Ames, H Nilsson, T Lohmiller, DA Pantazis, L Rapatskiy, ...
Proceedings of the National Academy of Sciences 110 (39), 15561-15566, 2013
1492013
Experimental and theoretical investigations of new dinuclear palladium complexes as precatalysts for the amination of aryl chlorides
U Christmann, DA Pantazis, J Benet-Buchholz, JE McGrady, F Maseras, ...
Journal of the American Chemical Society 128 (19), 6376-6390, 2006
1402006
Structure of the oxygen-evolving complex of photosystem II: information on the S 2 state through quantum chemical calculation of its magnetic properties
DA Pantazis, M Orio, T Petrenko, S Zein, W Lubitz, J Messinger, F Neese
Physical Chemistry Chemical Physics 11 (31), 6788-6798, 2009
1362009
Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron (II) pyrrolide complexes
M Atanasov, D Ganyushin, DA Pantazis, K Sivalingam, F Neese
Inorganic Chemistry 50 (16), 7460-7477, 2011
1302011
A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition‐Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of …
DA Pantazis, M Orio, T Petrenko, S Zein, E Bill, W Lubitz, J Messinger, ...
Chemistry–A European Journal 15 (20), 5108-5123, 2009
1262009
All-electron scalar relativistic basis sets for the 6p elements
DA Pantazis, F Neese
Theoretical Chemistry Accounts 131 (11), 1-7, 2012
1102012
Missing pieces in the puzzle of biological water oxidation
DA Pantazis
ACS Catalysis 8 (10), 9477-9507, 2018
1092018
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