Article

Buchhorn, Moritz ; Deeth, Robert J. ; Krewald, Vera (2023)
Revisiting the Fundamental Nature of Metal‐Ligand Bonding: An Impartial and Automated Fitting Procedure for Angular Overlap Model Parameters.
In: Chemistry - A European Journal, 2022, 28 (9)
doi: 10.26083/tuprints-00024313
Article, Secondary publication, Publisher's Version

Buchhorn, Moritz ; Krewald, Vera (2024)
AOMadillo: A program for fitting angular overlap model parameters.
In: Journal of Computational Chemistry, 2024, 45 (2)
doi: 10.26083/tuprints-00027187
Article, Secondary publication, Publisher's Version

Elvers, Benedict J. ; Pätsch, Sebastian ; Bandaru, Siva S. M. ; Krewald, Vera ; Schulzke, Carola ; Fischer, Christian (2023)
Fine‐Tuning Redox Properties of Heteroleptic Molybdenum Complexes through Ligand‐Ligand‐Cooperativity.
In: Angewandte Chemie International Edition, 2023, 62 (25)
doi: 10.26083/tuprints-00024321
Article, Secondary publication, Publisher's Version

Heppe, Nils ; Gallenkamp, Charlotte ; Paul, Stephen ; Segura‐Salas, Nicole ; Rhein, Niklas von ; Kaiser, Bernhard ; Jaegermann, Wolfram ; Jafari, Atefeh ; Sergueev, Ilya ; Krewald, Vera ; Kramm, Ulrike I. (2023)
Substituent Effects in Iron Porphyrin Catalysts for the Hydrogen Evolution Reaction.
In: Chemistry - A European Journal, 2023, 29 (10)
doi: 10.26083/tuprints-00023704
Article, Secondary publication, Publisher's Version

Martins, Frederico F. ; Krewald, Vera (2024)
Cooperative Dinitrogen Activation: Identifying the Push‐Pull Effects of Transition Metals and Lewis Acids in Molecular Orbital Diagrams.
In: European Journal of Inorganic Chemistry, 2023, 26 (35)
doi: 10.26083/tuprints-00027229
Article, Secondary publication, Publisher's Version

Materzok, Tobias ; De Boer, Danna ; Gorb, Stanislav ; Müller‐Plathe, Florian (2024)
Gecko Adhesion on Flat and Rough Surfaces: Simulations with a Multi‐Scale Molecular Model.
In: Small : nano micro, 2022, 18 (35)
doi: 10.26083/tuprints-00022909
Article, Secondary publication, Publisher's Version

Materzok, Tobias ; Eslami, Hossein ; Gorb, Stanislav N. ; Müller‐Plathe, Florian (2023)
Understanding Humidity‐Enhanced Adhesion of Geckos: Deep Neural Network‐Assisted Multi‐Scale Molecular Modeling.
In: Small : nano micro, 2023, 19 (22)
doi: 10.26083/tuprints-00024319
Article, Secondary publication, Publisher's Version

Papadakis, Michael ; Barrozo, Alexandre ; Delmotte, Léa ; Straistari, Tatiana ; Shova, Sergiu ; Réglier, Marius ; Krewald, Vera ; Bertaina, Sylvain ; Hardré, Renaud ; Orio, Maylis (2023)
How Metal Nuclearity Impacts Electrocatalytic H₂ Production in Thiocarbohydrazone-Based Complexes.
In: Inorganics, 2023, 11 (4)
doi: 10.26083/tuprints-00023650
Article, Secondary publication, Publisher's Version

Rupp, Severine ; Plasser, Felix ; Krewald, Vera (2024)
Multi‐Tier Electronic Structure Analysis of Sita's Mo and W Complexes Capable of Thermal or Photochemical N₂ Splitting.
In: European Journal of Inorganic Chemistry, 2020, 2020 (15-16)
doi: 10.26083/tuprints-00015647
Article, Secondary publication, Publisher's Version

Verplancke, Hendrik ; Diefenbach, Martin ; Lienert, Jonas N. ; Ugandi, Mihkel ; Kitsaras, Marios‐Petros ; Roemelt, Michael ; Stopkowicz, Stella ; Holthausen, Max C. (2024)
Another Torture Track for Quantum Chemistry: Reinvestigation of the Benzaldehyde Amidation by Nitrogen‐Atom Transfer from Platinum(II) and Palladium(II) Metallonitrenes.
In: Israel Journal of Chemistry, 2023, 63 (7-8)
doi: 10.26083/tuprints-00024689
Article, Secondary publication, Publisher's Version

Ph.D. Thesis

Gallenkamp, Charlotte (2022)
Developing molecular models for the prediction of spectroscopic properties of FeNC electrocatalyst active sites using DFT.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00021590
Ph.D. Thesis, Primary publication, Publisher's Version

Materzok, Tobias (2023)
Unraveling Molecular Mechanisms of Gecko Adhesion: Multi-Scale Molecular Dynamics.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00023297
Ph.D. Thesis, Primary publication, Publisher's Version

Schneider, Jurek (2021)
Development and Application of Multiscale Methods for Simulating Polymer Properties.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00019100
Ph.D. Thesis, Primary publication, Publisher's Version