Publikationen von Dimitrios A. Pantazis
Alle Typen
Zeitschriftenartikel (133)
2020
Zeitschriftenartikel
142 (42), S. 18174 - 18190 (2020)
Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society
Zeitschriftenartikel
124 (40), S. 8761 - 8771 (2020)
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B
Zeitschriftenartikel
753 (8), 137629 (2020)
Evaluation of new low-valent computational models for the oxygen-evolving complex of photosystem II. Chemical Physics Letters
Zeitschriftenartikel
41 (20), S. 1842 - 1849 (2020)
All‐electron scalar relativistic basis sets for the elements Rb–Xe. Journal of Computational Chemistry
Zeitschriftenartikel
89, S. 795 - 820 (2020)
Current Understanding of the Mechanism of Water Oxidation in Photosystem II and Its Relation to XFEL Data. Annual Review of Biochemistry
Zeitschriftenartikel
49 (19), S. 6478 - 6487 (2020)
Accurate computed spin-state energetics for Co(III) complexes: implications for modelling homogeneous catalysis. Dalton Transactions
Zeitschriftenartikel
59 (6), S. 3666 - 3676 (2020)
Unusual 31P Hyperfine Strain Effects in a Conformationally Flexible Cu(II) Complex Revealed by Two-Dimensional Pulse EPR Spectroscopy. Inorganic Chemistry 2019
Zeitschriftenartikel
5 (4), 69 (2019)
First-Principles Calculation of Transition Metal Hyperfine Coupling Constants with the Strongly Constrained and Appropriately Normed (SCAN) Density Functional and its Hybrid Variants. Magnetochemistry
Zeitschriftenartikel
58 (23), S. 16292 - 16301 (2019)
Calcium Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of Oxo Protonation in Structural Models of the Oxygen-Evolving Complex. Inorganic Chemistry
Zeitschriftenartikel
10 (21), S. 6762 - 6770 (2019)
Orbital Entanglement Analysis of Exchange-Coupled Systems. The Journal of Physical Chemistry Letters
Zeitschriftenartikel
199 (10), S. 110797 (2019)
Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II. Journal of Inorganic Biochemistry
Zeitschriftenartikel
123 (24), S. 5081 - 5090 (2019)
Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study. The Journal of Physical Chemistry A
Zeitschriftenartikel
7 (5 ), 57 (2019)
Assessment of Double-Hybrid Density Functional Theory for Magnetic Exchange Coupling in Manganese Complexes. Inorganics
Zeitschriftenartikel
2 (5), 1800201 (2019)
Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group. Advanced Theory and Simulations
Zeitschriftenartikel
7 (4), 55 (2019)
The S3 State of the Oxygen-Evolving Complex: Overview of Spectroscopy and XFEL Crystallography with a Critical Evaluation of Early-Onset Models for O–O Bond Formation. Inorganics
Zeitschriftenartikel
123 (14), S. 3068 - 3078 (2019)
Proton Translocation via Tautomerization of Asn298 During the S2–S3 State Transition in the Oxygen-Evolving Complex of Photosystem II. The Journal of Physical Chemistry B
Zeitschriftenartikel
141 (7), S. 3217 - 3231 (2019)
Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer. Journal of the American Chemical Society
Zeitschriftenartikel
15 (2), S. 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
Zeitschriftenartikel
39 (29), S. 2439 - 2451 (2018)
Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones. Journal of Computational Chemistry
Zeitschriftenartikel
8 (10), S. 9477 - 9507 (2018)
Missing Pieces in the Puzzle of Biological Water Oxidation. ACS Catalysis