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J

Johannes T. Margraf

university of bayreuth

46H-index
222Paper Count
7.2KCitation Count
Published Papers 83
Publication Date
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Tunable Half-Sandwich Iridium Coordination Cages for PAH Guest Encapsulation
errInorganic Chemistry
IF4.7
err2026-06-02
err0
PREAI
errJonathan Seib; Karlo Sović; Michael Weyand; Johannes T. Margraf; Hannah Kurz
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Probing Acidity in Metal–Organic Frameworks via Pyridine Adsorption
errThe Journal of Physical Chemistry C
IF3.2
err2026-04-17
err0
PREAI
errMateusz Pokora; Jakub Goclon; Johannes T. Margraf; Chiara Panosetti; Artem Samtsevych; Piotr Paneth; Krzysztof Winkler
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Spectral Tuning of Hyperbolic Shear Polaritons in Monoclinic Gallium Oxide via Isotopic Substitution
errADVANCED MATERIALS
IF26.8
err2026-01-01
err0
errOAAI
errCarini, Giulia; Pradhan, Mohit; Gelzinyte, Elena; Ardenghi, Andrea; Dixit, Saurabh; Obst, Maximilian; Senarath, Aditha S.; Mueller, Niclas S.; Alvarez-perez, Gonzalo; Diaz-granados, Katja; Kowalski, Ryan A.; Niemann, Richarda; Kaps, Felix G.; Wetzel, Jakob; Iyer, Raghunandan Balasubramanyam; Mazzolini, Piero; Schubert, Mathias; Klopf, J. Michael; Margraf, Johannes T.; Bierwagen, Oliver; Wolf, Martin; Reuter, Karsten; Eng, Lukas M.; Kehr, Susanne C.; Caldwell, Joshua D.; Carbogno, Christian; Folland, Thomas G.; Wagner, Markus R.; Paarmann, Alexander
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Learning Crystallographic Disorder: Bridging Prediction and Experiment in Materials Discovery
errAdvanced Materials
IF26.8
err2025-10-23
err0
errOAAI
errKonstantin S. Jakob; Aron Walsh; Karsten Reuter; Johannes T. Margraf
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Machine learning driven design of spiropyran photoswitches
errDigital Discovery
IF5.6
err2025-09-28
err0
errOAAI
errRobert Strothmann; Mehran Amanpur; Tomáš Neveselý; Stefan Hecht; Karsten Reuter; Johannes T. Margraf
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Pushing charge equilibration-based machine learning potentials to their limits
errnpj Computational Materials
IF11.9
err2025-09-16
err0
errOAAI
errMartin Vondrák; Karsten Reuter; Johannes T. Margraf
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Predict before You Precipitate: Learning Templating Effects in Hybrid Antimony and Bismuth Halides
errChemistry of Materials
IF7
err2025-07-03
err0
errOAAI
errJakob Blahusch; Konstantin S. Jakob; Johannes T. Margraf; Karsten Reuter; Bettina V. Lotsch
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errSave
Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-04-25
err0
PREAI
errGo''nnheimer, Nils; Reuter, Karsten; Margraf, Johannes T.
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Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-02-20
err0
PREAI
errKeller, Elisabeth; Blum, Volker; Reuter, Karsten; Margraf, Johannes T.
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Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-12-12
err0
PREAI
errPracht, Philipp; Pillai, Yuthika; Kapil, Venkat; Csanyi, Gabor; Goennheimer, Nils; Vondrak, Martin; Margraf, Johannes T.; Wales, David J.
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errSave
Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-08-15
err0
errOAAI
errKeller, Elisabeth; Morgenstein, Jack; Reuter, Karsten; Margraf, Johannes T.
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errSave
Decreased Metal Dusting Resistance of Ni-Cu Alloys by Fe and Mn Additions
errHIGH TEMPERATURE CORROSION OF MATERIALS
IF2
err2024-07-29
err0
errOAAI
errUlrich, Anke S.; Kasatikov, Sergey; Koenig, Till; Fantin, Andrea; Margraf, Johannes T.; Galetz, Mathias C.
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errSave
Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-06-12
err1
errOAAI
errCui, Mengnan; Reuter, Karsten; Margraf, Johannes T.
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Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition
errACS NANO
IF16
err2024-04-30
err0
errOAAI
errRein, Valentina; Gao, Hao; Heenen, Hendrik H.; Sghaier, Wissal; Manikas, Anastasios C.; Tsakonas, Christos; Saedi, Mehdi; Margraf, Johannes T.; Galiotis, Costas; Renaud, Gilles; Konovalov, Oleg V.; Groot, Irene M. N.; Reuter, Karsten; Jankowski, Maciej
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errSave
Neural graph distance embedding for molecular geometry generation
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-04-24
err0
errOAAI
errMargraf, Johannes T.
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errSave
Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-03-11
err7
errOAAI
errXu, Wenbin; Diesen, Elias; He, Tianwei; Reuter, Karsten; Margraf, Johannes T.
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Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-09-25
err16
errOAAI
errStocker, Sina; Jung, Hyunwook; Csanyi, Gabor; Goldsmith, C. Franklin; Reuter, Karsten; Margraf, Johannes T.
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q-pac: A Python package for machine learned charge equilibration models
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-08-02
err4
errOAAI
errVondrak, Martin; Reuter, Karsten; Margraf, Johannes T. T.
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Machine-learning driven global optimization of surface adsorbate geometries
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2023-06-26
err22
errOAAI
errJung, Hyunwook; Sauerland, Lena; Stocker, Sina; Reuter, Karsten; Margraf, Johannes T.
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errSave
Science-Driven Atomistic Machine Learning
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2023-04-13
err15
errOAAI
errMargraf, Johannes T.
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errSave

Research Directions

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Co-authors
Cooperation Journals
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Frank Würthner
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Thomas Bein
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