Johannes T Margraf
Johannes T Margraf
Professor of Physical Chemistry, University of Bayreuth
Verified email at - Homepage
Cited by
Cited by
Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks
L Ascherl, T Sick, JT Margraf, SH Lapidus, M Calik, C Hettstedt, ...
Nature Chemistry 8, 310–316, 2016
Carbon Nanodots – Towards a Comprehensive Understanding of their Photoluminescence
V Strauss, JT Margraf, C Dolle, B Butz, TJ Nacken, J Walter, W Bauer, ...
Journal of the American Chemical Society 136 (49), 17308–17316, 2014
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules
J Klicpera, S Giri, JT Margraf, S Günnemann
Workshop on Machine Learning for Molecules, NeurIPS 2020, 2020
First-principles-based multiscale modelling of heterogeneous catalysis
A Bruix, JT Margraf, M Andersen, K Reuter
Nature Catalysis 2, 659–670, 2019
Synchronized offset stacking – a concept for growing large-domain and highly crystalline 2D covalent organic frameworks
F Auras, L Ascherl, A Hakimioun, JT Margraf, F Hanusch, S Reuter, ...
Journal of the American Chemical Society 138 (51), 16703–16710, 2016
Directional Charge Carrier Transport in Oriented Benzodithiophene Covalent Organic Framework Thin Films
D Medina, M Petrus, A Jumabekov, JT Margraf, S Weinberger, J Rotter, ...
ACS Nano 11 (3), 2706–2713, 2017
Machine learning in chemical reaction space
S Stocker, G Csányi, K Reuter, JT Margraf
Nature Communications 11, 5505, 2020
Mapping Materials and Molecules
B Cheng, RR Griffiths, S Wengert, C Kunkel, T Stenczel, B Zhu, ...
Accounts of Chemical Research 53 (9), 1981-1991, 2020
Molecular wires – impact of p-conjugation and implementation of molecular bottlenecks
C Schubert, JT Margraf, T Clark, DM Guldi
Chem. Soc. Rev. 44, 988-998, 2015
Carbon Nanodots for Charge-Transfer Processes
A Cadranel, JT Margraf, V Strauss, T Clark, DM Guldi
Accounts of Chemical Research 52 (4), 955–963, 2019
Carbon Nanodots: Supramolecular Electron Donor–Acceptor Hybrids Featuring Perylenediimides
V Strauss, JT Margraf, K Dirian, Z Syrgiannis, M Prato, C Wessendorf, ...
Angewandte Chemie International Edition 54 (28), 8292-8297, 2015
Active discovery of organic semiconductors
C Kunkel, JT Margraf, K Chen, H Oberhofer, K Reuter
Nature Communications 12, 2422, 2021
A Molecular Placeholder Strategy to Access a Family of Transition- Metal-Functionalized Vanadium Oxide Clusters
K Kastner, JT Margraf, T Clark, C Streb
Chemistry - A European Journal 20 (38), 12269-12273, 2014
Blending through-space and through-bond π–π-Coupling in [2, 2′]-Paracyclophane-oligophenylenevinylene molecular wires
M Wielopolski, A Molina-Ontoria, C Schubert, JT Margraf, E Krokos, ...
Journal of the American Chemical Society 135 (28), 10372-10381, 2013
The Electronic Structure of Amorphous Carbon Nanodots
JT Margraf, V Strauss, DM Guldi, T Clark
Journal of Physical Chemistry B 119 (24), 7258–7265, 2015
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules
A Stuke, C Kunkel, D Golze, M Todorović, JT Margraf, K Reuter, P Rinke, ...
Scientific Data 7, 58, 2020
Screening supramolecular interactions between carbon nanodots and porphyrins
A Cadranel, V Strauss, JT Margraf, KA Winterfeld, C Vogl, L Đorđević, ...
Journal of the American Chemical Society 140 (3), 904–907, 2018
How Robust are Modern Graph Neural Network Potentials in Long and Hot Molecular Dynamics Simulations?
S Stocker, J Gasteiger, F Becker, S Günnemann, JT Margraf
Machine Learning: Science and Technology 3, 045010, 2022
Data-Efficient Machine Learning for Molecular Crystal Structure Prediction
S Wengert, G Csányi, K Reuter, JT Margraf
Chemical Science 12, 4536-4546, 2021
Tuning the reorganization energy of electron transfer in supramolecular ensembles – metalloporphyrin, oligophenylenevinylenes, and fullerene – and the impact on electron …
C Stangel, C Schubert, S Kuhri, G Rotas, JT Margraf, E Regulska, T Clark, ...
Nanoscale 7, 2597-2608, 2014
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