2026

25. Ligand-dependent reactivity and stability in nickel thiosemicarbazone/dithiolene complexes for photocatalytic hydrogen evolution

Kourmousi, M., Zarkadoulas, A., Charalampous, E., Tsoureas, N., Drosou, M., Damalas, D. E., Thomaidis, N. S., Mitsopoulou, C. A.

Inorg. Chim. Acta 2026, 600, 123262

24. Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence

Vogiatzis, K. D.,* Corminboeuf, C., Nova, A., Jorner, K., Kästner, J., Meuwly, M., Schwaller, P., Böttcher, V., Drosou, M., Fako, E., Hoppe, H., Ivkovic, Z., Iwanojko, N., Pantazis D. A., Schmid, S. P., Szenes, K., Tetenoire, A., Reiher, M.*

J. Am. Chem. Soc. 2026 148, 9143–9155

23. Triplet Metallovinylidenes of Palladium and Platinum Based on a Chelating P/Diazoalkene Ligand

Amann, M., Drosou, M., Al Said, T., Allgaier, A., Kutin, Y., Antoni, P. W., Holstein, J. J., Kasanmascheff, M., van Slageren, J., Schnegg, A.,* Pantazis, D. A.,* Hansmann, M. M.*

Angew. Chem. Int. Ed. 2026, 65, e16032

2025

22. Triplet Vinylidenes Based on (Benz)imidazole and 1,2,3-Triazole N-Heterocycles

Kutin, Y., Reitz, J., Drosou, M., Antoni, P., He, Y., Selve, V., Boschmann, S., Savitsky, A., Pantazis, D. A.,* Kasanmascheff, M.,* Hansmann, M.*

JACS Au 2025, 5, 2884–2897

21. Ammonia Binding to the Oxygen Evolving Complex Probed by High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy

Chrysina, M., Drosou, M., Pantazis, D. A.,* DeBeer, S.*

J Phys Chem B. 2025, 129, 3776-3787

20. Ph3PC – A Monosubstituted C(0) Atom in Its Triplet State

Kutin, Y., Koike, T., Drosou, M., Schnegg, A., Pantazis, D. A.,* Kasanmascheff, M.,* Hansmann, M. M.*

Angew. Chem. Int. Ed. 2025, e202424166

19. On the Nature of High-Spin Forms in the S2 State of the Oxygen-Evolving Complex

Mermigki, M. A., Drosou, M., Pantazis, D. A.*

Chem. Sci. 2025, 16, 4023–4047

18. Accurate Calculation of Electron Paramagnetic Resonance Parameters for Molybdenum Compounds

Drosou, M.,* Wehrung, I., Pantazis, D. A.,* Orio, M.*

ChemPhysChem. 2025, 000 e202500317

17. Enhanced Homogeneous Photocatalytic Hydrogen Evolution in a Binuclear Bio-Inspired Ni-Ni Complex Bearing Phenanthroline and Sulfidophenolate Ligands

Kamatsos, F., Drosou, M., Zarkadoulas, A., Bethanis, K., Mitsopoulou, C. A.*

Chem. Eur. J. 2025, 31, e202404396

2024

16. A Combined Multireference–Multiscale Approach to the Description of Photosynthetic Reaction Centers

Drosou, M.,* Bhattacharjee, S., Pantazis, D. A.*

J. Chem. Theory Comput. 2024, 20, 7210−7226

15. Comprehensive Evaluation of Models for Ammonia Binding to the Oxygen Evolving Complex of Photosystem II

Drosou, M.,* Pantazis, D. A.*

J. Phys. Chem. B 2024, 128(6), 1333–1349

2023

14. Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy

Chrysina, M., Drosou, M., Castillo, R. G., Reus, M., Neese, F., Krewald, V., Pantazis, D. A.,* DeBeer, S.* 

J. Am. Chem. Soc. 2023, 145(47), 25579–25594

13. Structure and Flexibility of Copper‐Modified DNA G‐Quadruplexes Investigated by 19F ENDOR Experiments at 34 GHz

Schumann, S. L., Kotnig, S., Kutin, Y., Drosou, M., Stratmann, L., Streltsova, Y., Schnegg, A., Pantazis D. A., Clever, G., Kasanmascheff, M.*

Chem. Eur. J. 2023, 29, e2023025

12. Does serial femtosecond crystallography depict state-specific catalytic intermediates of the oxygen-evolving complex?

Drosou, M., Comas-Vilà, G., Neese, F., Salvador, P.,* Pantazis, D. A.*

J. Am. Chem. Soc. 2023, 145(19), 10604–10621

11. Selective Incorporation of 5-Hydroxytryptophan Blocks Long Range Electron Transfer in Oxalate Decarboxylase

Pastore, A. J., Montoya, A., Kamat, M., Basso, K. B., Italia, J. S., Chatterjee, A.,* Drosou, M., Pantazis, D. A.,* Angerhofer, A.*

Protein Sci. 2023, 32, e4537

2022

10. Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics

Drosou, M.,* Mitsopoulou, C. A., Pantazis, D. A.*

J. Chem. Theory Comput 2022, 18(6), 3538–3548

9. Decoding the Ambiguous Electron Paramagnetic Resonance Signals in the Lytic Polysaccharide Monooxygenase from Photorhabdus luminescens

Gómez-Piñeiro, R. J., Drosou, M., Bertaina, S., Decroos, C., Simaan, A. J., Pantazis, D. A.,* Orio, M.*

Inorg. Chem. 2022, 61(20), 8022–8035

8. EPR Spectroscopy of Cu(II) Complexes: Prediction of g-Tensors Using Double-Hybrid Density Functional Theory

Drosou, M.,* Mitsopoulou, C. A., Orio, M., Pantazis, D. A.*

Magnetochemistry 2022, 8(4), 36

2021

7. Redox Isomerism in the S3 State of the Oxygen‐Evolving Complex Resolved by Coupled Cluster Theory

Drosou, M., Pantazis, D. A.*

Chem. Eur. J. 2021, 27, 12815–12825

6. Spin-state energetics of manganese spin crossover complexes: Comparison of single-reference and multi-reference ab initio approaches

Drosou, M., Mitsopoulou, C. A., Pantazis, D. A.*

Polyhedron 2021, 208, 11539

5. Orientational Jahn–Teller Isomerism in the Dark‐Stable State of Nature’s Water Oxidase

Drosou, M., Zahariou G., Pantazis, D. A.*

Angew. Chem. Int. Ed. 2021, 133, 13605–13611

4. Structural modifications on nickel dithiolene complexes lead to increased metal participation in the electrocatalytic hydrogen evolution mechanism

Drosou, M., Zarkadoulas, A.,* Bethanis, K., Mitsopoulou, C. A.*

J. Coord. Chem. 2021, 74, 1425–1442

2020

3. Heteroleptic thiolate diamine nickel complexes: Noble-free-metal catalysts in electrocatalytic and light-driven hydrogen evolution reaction

Drosou, M., Kamatsos, F., Mitsopoulou, C. A.*

Int. J. Hydrog. Energy 2020, 46(37), 19705-19716

2. Reactivity and Mechanism of Photo-and Electrocatalytic Hydrogen Evolution by a Diimine Copper (I) Complex

Drosou, M., Kamatsos, F., Ioannidis, G., Zarkadoulas, A., Mitsopoulou, C. A.,* Papatriantafyllopoulou, C., Tzeli, D.

Catalysts 2020, 10(11), 1302

1. Recent advances on the mechanisms of hydrogen evolution reaction by non-innocent sulfur-coordinating metal complexes

Drosou, M., Kamatsos, F., Mitsopoulou, C. A.*

Inorg. Chem. Front. 2020, 7, 37-71