B

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

E

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

G

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

H

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

M

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 (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

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

P

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

R

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

S

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

V

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