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Dinitrogen photoactivation: status quo and future perspectives

Dalton transactions : an international journal of inorganic chemistry, 2018, Vol.47 (31), p.132-1329

Krewald, Vera

2018

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Metal‐Ligand Cooperative Synthesis of Benzonitrile by Electrochemical Reduction and Photolytic Splitting of Dinitrogen

Angewandte Chemie International Edition, 2019-01, Vol.58 (3), p.830-834

International ed. in English, 2019

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Exchange Coupling Interactions from the Density Matrix Renormalization Group and N‑Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex

Journal of chemical theory and computation, 2018-01, Vol.14 (1), p.166-179

2018

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Steric Switching From Photochemical to Thermal N2 Splitting: A Computational Analysis of the Isomerization Reaction {(Cp)(Am)Mo}2(μ-η1:η1-N2) → {(Cp)(Am)Mo}2(μ-N)2

Frontiers in chemistry, 2019-05, Vol.7, p.352

Krewald, Vera

2019

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Metal oxidation states in biological water splitting

Chemical science (Cambridge), 2015-01, Vol.6 (3), p.1676-1695

2015

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

Chemical science (Cambridge), 2016-01, Vol.7 (1), p.72-84

2016

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Revisiting the Fundamental Nature of Metal‐Ligand Bonding: An Impartial and Automated Fitting Procedure for Angular Overlap Model Parameters

Chemistry : a European journal, 2022-02, Vol.28 (9), p.e202103775-n/a

2022

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Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II

Journal of inorganic biochemistry, 2019-10, Vol.199, p.110797-110797, Article 110797

2019

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Theoretical Evaluation of Structural Models of the S2 State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions

Journal of the American Chemical Society, 2011-12, Vol.133 (49), p.19743-19757

2011

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Photoelectrochemical Conversion of Dinitrogen to Benzonitrile: Selectivity Control by Electrophile‐ versus Proton‐Coupled Electron Transfer

Angewandte Chemie International Edition, 2022-08, Vol.61 (35), p.e202205922-n/a

International ed. in English, 2022

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On the Magnetic and Spectroscopic Properties of High-Valent Mn3CaO4 Cubanes as Structural Units of Natural and Artificial Water-Oxidizing Catalysts

Journal of the American Chemical Society, 2013-04, Vol.135 (15), p.5726-5739

2013

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

Inorganic chemistry, 2016-01, Vol.55 (2), p.488-501

2016

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Magnetische Wechselwirkungen quantenchemisch charakterisieren, Trendbericht Theoretische Chemie 2020, Teil 2

Nachrichten aus der Chemie, 2020-11, Vol.68 (11), p.54-57

Krewald, Vera

2020

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Understanding and tuning the properties of redox-accumulating manganese helicates

Dalton transactions : an international journal of inorganic chemistry, 2016, Vol.45 (47), p.18900-18908

2016

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FeN4 Environments upon Reduction: A Computational Analysis of Spin States, Spectroscopic Properties, and Active Species

JACS Au, 2024-03, Vol.4 (3), p.940-950

2024

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Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism

Dalton transactions : an international journal of inorganic chemistry, 2010-01, Vol.39 (20), p.4959-4967

2010

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

Physical chemistry chemical physics : PCCP, 2014-06, Vol.16 (24), p.11877-11892

2014

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AOMadillo: A program for fitting angular overlap model parameters

Journal of computational chemistry, 2024-01, Vol.45 (2), p.122-134

2024

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The π-interactions of ammonia ligands evaluated by ab initio ligand field theory

Dalton transactions : an international journal of inorganic chemistry, 2023-05, Vol.52 (20), p.6685-6692

2023

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The π-interactions of ammonia ligands evaluated by ligand field theory

Dalton transactions : an international journal of inorganic chemistry, 2023-05, Vol.52 (2), p.6685-6692

2023

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Cyanate Formation via Photolytic Splitting of Dinitrogen

JACS Au, 2021-06, Vol.1 (6), p.879-894

2021

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Mono- and dinuclear Ni(i) products formed upon bromide abstraction from the Ni(i) ring-expanded NHC complex [Ni(6-Mes)(PPh 3 )Br]

Dalton transactions : an international journal of inorganic chemistry, 2018, Vol.47 (3), p.769-782

2018

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Experimental and Computational X‑ray Emission Spectroscopy as a Direct Probe of Protonation States in Oxo-Bridged MnIV Dimers Relevant to Redox-Active Metalloproteins

Inorganic chemistry, 2013-11, Vol.52 (22), p.12915-12922

2013

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How Metal Nuclearity Impacts Electrocatalytic H2 Production in Thiocarbohydrazone-Based Complexes

Inorganics, 2023-01, Vol.11 (4), p.149

2023

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Stickstoff aktivieren mit Licht

Nachrichten aus der Chemie, 2021-05, Vol.69 (5), p.80-81

Krewald, Vera

2021

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Dinitrogen photoactivation: status quo and future perspectives

Metal‐Ligand Cooperative Synthesis of Benzonitrile by Electrochemical Reduction and Photolytic Splitting of Dinitrogen

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N‑Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex

Steric Switching From Photochemical to Thermal N2 Splitting: A Computational Analysis of the Isomerization Reaction {(Cp)(Am)Mo}2(μ-η1:η1-N2) → {(Cp)(Am)Mo}2(μ-N)2

Metal oxidation states in biological water splitting

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

Revisiting the Fundamental Nature of Metal‐Ligand Bonding: An Impartial and Automated Fitting Procedure for Angular Overlap Model Parameters

Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II

Theoretical Evaluation of Structural Models of the S2 State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions

Photoelectrochemical Conversion of Dinitrogen to Benzonitrile: Selectivity Control by Electrophile‐ versus Proton‐Coupled Electron Transfer

On the Magnetic and Spectroscopic Properties of High-Valent Mn3CaO4 Cubanes as Structural Units of Natural and Artificial Water-Oxidizing Catalysts

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

Magnetische Wechselwirkungen quantenchemisch charakterisieren, Trendbericht Theoretische Chemie 2020, Teil 2

Understanding and tuning the properties of redox-accumulating manganese helicates

FeN4 Environments upon Reduction: A Computational Analysis of Spin States, Spectroscopic Properties, and Active Species

Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism

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

AOMadillo: A program for fitting angular overlap model parameters

The π-interactions of ammonia ligands evaluated by ab initio ligand field theory

The π-interactions of ammonia ligands evaluated by ligand field theory

Cyanate Formation via Photolytic Splitting of Dinitrogen

Mono- and dinuclear Ni(i) products formed upon bromide abstraction from the Ni(i) ring-expanded NHC complex [Ni(6-Mes)(PPh 3 )Br]

Experimental and Computational X‑ray Emission Spectroscopy as a Direct Probe of Protonation States in Oxo-Bridged MnIV Dimers Relevant to Redox-Active Metalloproteins

How Metal Nuclearity Impacts Electrocatalytic H2 Production in Thiocarbohydrazone-Based Complexes

Stickstoff aktivieren mit Licht

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