Publications of Dimitrios A. Pantazis
All genres
Journal Article (136)
2019
Journal Article
15 (2), pp. 938 - 948 (2019)
Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormalization Group Perspectives. Journal of Chemical Theory and Computation 2018
Journal Article
39 (29), pp. 2439 - 2451 (2018)
Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones. Journal of Computational Chemistry
Journal Article
8 (10), pp. 9477 - 9507 (2018)
Missing Pieces in the Puzzle of Biological Water Oxidation. ACS Catalysis
Journal Article
14 (9), pp. 4733 - 4746 (2018)
Accurate Spin-State Energetics for Aryl Carbenes. Journal of Chemical Theory and Computation 2017
Journal Article
139 (41), pp. 14412 - 14424 (2017)
The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge. Journal of the American Chemical Society
Journal Article
139 (41), pp. 14340 - 14343 (2017)
Differences in the Active Site of Water Oxidation among Photosynthetic Organisms. Journal of the American Chemical Society
Journal Article
19 (10), pp. 2309 - 2325 (2017)
Structural models of the biological oxygen-evolving complex: achievements, insights, and challenges for biomimicry. Green Chemistry
Journal Article
56 (7), pp. 3875 - 3888 (2017)
What Can We Learn from a Biomimetic Model of Nature’s Oxygen-Evolving Complex? Inorganic Chemistry 2016
Journal Article
45 (47), pp. 18900 - 18908 (2016)
Understanding and tuning the properties of redox-accumulating manganese helicates. Dalton Transactions
Journal Article
35 (23), pp. 3970 - 3980 (2016)
Alkene Insertions into a Ru–PR2 Bond. Organometallics
Journal Article
344, pp. 768 - 777 (2016)
Axial ligand effect on the catalytic activity of biomimetic Fe-porphyrin catalyst: An experimental and DFT study. Journal of Catalysis
Journal Article
7 (10), pp. 6463 - 6476 (2016)
Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications. Chemical Science
Journal Article
12 (5), pp. 2272 - 2284 (2016)
Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches. Journal of Chemical Theory and Computation
Journal Article
18 (16), pp. 10739 - 10750 (2016)
Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues. Physical Chemistry Chemical Physics
Journal Article
31 (4), pp. 113 - 119 (2016)
Recent developments in biological water oxidation. Current Opinion in Chemical Biology
Journal Article
12 (3), pp. 1148 - 1156 (2016)
Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation
Journal Article
55 (2), pp. 488 - 501 (2016)
Spin State as a Marker for the Structural Evolution of Nature’s Water-Splitting Catalyst. Inorganic Chemistry
Journal Article
7 (1), pp. 72 - 84 (2016)
A five-coordinate Mn(IV) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding. Chemical Science 2015
Journal Article
55 (11-12), pp. 1219 - 1232 (2015)
Resolving the Manganese Oxidation States in the Oxygen‐evolving Catalyst of Natural Photosynthesis. Israel Journal of Chemistry
Journal Article
119 (43), pp. 13904 - 13921 (2015)
Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency 17O-Hyperfine EPR Spectroscopies and Density Functional Theory. The Journal of Physical Chemistry B