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List of works by Marius Retegan

A First-Principles Approach to the Calculation of the on-Site Zero-Field Splitting in Polynuclear Transition Metal Complexes

A High-Valent Non-Heme μ-Oxo Manganese(IV) Dimer Generated from a Thiolate-Bound Manganese(II) Complex and Dioxygen

scientific article

A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(iii) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit

A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding.

scientific article published on 17 November 2015

A realistic in silico model for structure/function studies of molybdenum-copper CO dehydrogenase

scientific article

Azurin as a Protein Scaffold for a Low-coordinate Nonheme Iron Site with a Small-molecule Binding Pocket

scientific article

Chemical Sensitivity of Kβ and Kα X-ray Emission from a Systematic Investigation of Iron Compounds

scientific article published on 24 August 2020

Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II.

scientific article published on 30 July 2013

Demethylation of Methylmercury in Bird, Fish, and Earthworm

scientific article published in 2021

Differences in the Active Site of Water Oxidation among Photosynthetic Organisms

scientific article

Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol.

scientific article published on 29 June 2015

Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes

Electrochemical formation of bi- versus tetranuclear μ-oxo terpyridine manganese complexes in CH3CN. Influence of the terpyridine substituents

Experimental and computational investigation of thiolate alkylation in Ni(II) and Zn(II) complexes: role of the metal on the sulfur nucleophilicity

scientific article

Exploring the binding of inhibitors derived from tetrabromobenzimidazole to the CK2 protein using a QM/MM-PB/SA approach.

scientific article

Free energy calculations using dual-level Born-Oppenheimer molecular dynamics

scientific article published in August 2010

Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications

scientific article published on 5 July 2016

Metal oxidation states in biological water splitting

scientific article published on 9 January 2015

Multilevel Approaches within the Local Pair Natural Orbital Framework

scientific article published on 7 June 2017

Photosynthesis. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation

scientific article

Redox-responsive porphyrin-based molecular tweezers

scientific article published on 10 May 2012

Spin State as a Marker for the Structural Evolution of Nature's Water-Splitting Catalyst

scientific article published on 23 December 2015

Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study

scientific article published in June 2014

The first tyrosyl radical intermediate formed in the S2-S3 transition of photosystem II.

scientific article published in June 2014

The iron–sulfur core in Rieske proteins is not symmetric

scientific article published on 24 August 2014

Time-Resolved Electron Paramagnetic Resonance and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters

scientific article published on 20 August 2017

Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions

scientific article

Visible-Light-Driven Generation of High-Valent Oxo-Bridged Dinuclear and Tetranuclear Manganese Terpyridine Entities Linked to Photoactive Ruthenium Units of Relevance to Photosystem II

scholarly article by Carmen E Castillo et al published 19 September 2012 in European Journal of Inorganic Chemistry

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