Publications by authors named "Marius Retegan"

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Structure and spin of the low- and high-spin states of Fe(phen) studied by x-ray scattering and emission spectroscopy.
Victoria Kabanova, Mathias Sander, Matteo Levantino, Qingyu Kong, Sophie Canton, Marius Retegan

Struct Dyn· September 2024

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: a density-functional-theory-based structural toolkit to analyze EXAFS spectra.
Alain Manceau, Romain Brossier, Olivier Mathon, Kirill A Lomachenko, Marius Retegan

J Appl Crystallogr· August 2024

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Nonadiabatic Charge Transfer within Photoexcited Nickel Porphyrins.
Maria A Naumova, Gheorghe Paveliuc, Mykola Biednov, Katharina Kubicek, Aleksandr Kalinko, Marius Retegan

J Phys Chem Lett· April 2024

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Orbital Magnetic Moment and Single-Ion Magnetic Anisotropy of the = 1/2 K[Fe(CN)] Compound: A Case Where the Orbital Magnetic Moment Dominates the Spin Magnetic Moment.
Marius Retegan, Sadaf Fatima Jafri, Leonardo Curti, Laurent Lisnard, Edwige Otero

Inorg Chem· November 2023

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Ultrafast Jahn-Teller Photoswitching in Cobalt Single-Ion Magnets.
Sophie E Canton, Mykola Biednov, Mátyás Pápai, Frederico A Lima, Tae-Kyu Choi, Marius Retegan

Adv Sci (Weinh)· July 2023

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HERFD-XANES and RIXS Study on the Electronic Structure of Trivalent Lanthanides across a Series of Isostructural Compounds.
Pavel Zasimov, Lucia Amidani, Marius Retegan, Olaf Walter, Roberto Caciuffo

Inorg Chem· January 2022

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Probing the Local Coordination of Hexavalent Uranium and the Splitting of 5f Orbitals Induced by Chemical Bonding.
Lucia Amidani, Marius Retegan, Anna Volkova, Karin Popa, Philippe M Martin

Inorg Chem· November 2021

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Demethylation of Methylmercury in Bird, Fish, and Earthworm.
Alain Manceau, Jean-Paul Bourdineaud, Ricardo B Oliveira, Sandra L F Sarrazin, David P Krabbenhoft, Marius Retegan

Environ Sci Technol· February 2021

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Enhanced Sorption of Radionuclides by Defect-Rich Graphene Oxide.
Nicolas Boulanger, Anastasiia S Kuzenkova, Artem Iakunkov, Anna Yu Romanchuk, Alexander L Trigub, Marius Retegan

ACS Appl Mater Interfaces· October 2020

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Chemical Sensitivity of Kβ and Kα X-ray Emission from a Systematic Investigation of Iron Compounds.
Sara Lafuerza, Andrea Carlantuono, Marius Retegan, Pieter Glatzel

Inorg Chem· September 2020

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New reflections on hard X-ray photon-in/photon-out spectroscopy.
Sara Lafuerza, Marius Retegan, Blanka Detlefs, Ruchira Chatterjee, Vittal Yachandra

Nanoscale· August 2020

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Differences in the Active Site of Water Oxidation among Photosynthetic Organisms.
Marius Retegan, Dimitrios A Pantazis

J Am Chem Soc· October 2017

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Time-Resolved Electron Paramagnetic Resonance and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters.
Hideto Matsuoka, Marius Retegan, Lisa Schmitt, Sigurd Höger, Frank Neese

J Am Chem Soc· September 2017

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A High-Valent Non-Heme μ-Oxo Manganese(IV) Dimer Generated from a Thiolate-Bound Manganese(II) Complex and Dioxygen.
Deborah Brazzolotto, Fabián G Cantú Reinhard, Julian Smith-Jones, Marius Retegan, Lucia Amidani

Angew Chem Int Ed Engl· July 2017

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Multilevel Approaches within the Local Pair Natural Orbital Framework.
Manuel Sparta, Marius Retegan, Peter Pinski, Christoph Riplinger, Ute Becker

J Chem Theory Comput· July 2017

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Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet-Triplet Emitters for Organic Light-Emitting Diodes.
Wolfram Ratzke, Lisa Schmitt, Hideto Matsuoka, Christoph Bannwarth, Marius Retegan

J Phys Chem Lett· November 2016

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Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications.
Marius Retegan, Dimitrios A Pantazis

Chem Sci· October 2016

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A realistic in silico model for structure/function studies of molybdenum-copper CO dehydrogenase.
Dalia Rokhsana, Tao A G Large, Morgan C Dienst, Marius Retegan, Frank Neese

J Biol Inorg Chem· July 2016

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Principles of Natural Photosynthesis.
Vera Krewald, Marius Retegan, Dimitrios A Pantazis

Top Curr Chem· February 2016

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Spin State as a Marker for the Structural Evolution of Nature's Water-Splitting Catalyst.
Vera Krewald, Marius Retegan, Frank Neese, Wolfgang Lubitz, Dimitrios A Pantazis

Inorg Chem· January 2016

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A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding.
Marius Retegan, Vera Krewald, Fikret Mamedov, Frank Neese, Wolfgang Lubitz

Chem Sci· January 2016

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Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions.
Alexandru Botan, Fernando Favela-Rosales, Patrick F J Fuchs, Matti Javanainen, Matej Kanduč, Marius Retegan

J Phys Chem B· December 2015

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Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol.
Marcello Gennari, Deborah Brazzolotto, Jacques Pécaut, Mickael V Cherrier, Christopher J Pollock, Marius Retegan

J Am Chem Soc· July 2015

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Metal oxidation states in biological water splitting.
Vera Krewald, Marius Retegan, Nicholas Cox, Johannes Messinger, Wolfgang Lubitz

Chem Sci· March 2015

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A first-principles approach to the calculation of the on-site zero-field splitting in polynuclear transition metal complexes.
Marius Retegan, Nicholas Cox, Dimitrios A Pantazis, Frank Neese

Inorg Chem· November 2014

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