Publications of Johannes Margraf
All genres
Journal Article (25)
2025
Journal Article
Cui, Mengnan, Karsten Reuter and Johannes Margraf: Multi-fidelity transfer learning for quantum chemical data using a robust density functional tight binding baseline.
Journal Article
Keller, Elisabeth, , Karsten Reuter and Johannes Margraf: Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional.
2024
Journal Article
Keller, Elisabeth, , Karsten Reuter and Johannes Margraf: Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations.
Journal Article
, Hao Gao, Hendrik Heenen, , , , , Johannes Margraf, , , , , Karsten Reuter and : Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition.
Journal Article
Xu, Wenbin, Elias Diesen, , Karsten Reuter and Johannes Margraf: Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization.
2023
Journal Article
Chen, Ke, Christian Kunkel, , Karsten Reuter and Johannes Margraf: Physics-inspired machine learning of localized intensive properties.
Journal Article
Jung, Hyunwook, Lena Sauerland, Sina Stocker, Karsten Reuter and Johannes Margraf: Machine-learning driven global optimization of surface adsorbate geometries.
Journal Article
Margraf, Johannes: Science-Driven Atomistic Machine Learning.
Journal Article
Margraf, Johannes, , Christoph Scheurer and Karsten Reuter: Exploring catalytic reaction networks with machine learning.
Journal Article
Stocker, Sina, Hyunwook Jung, , Claude Franklin Goldsmith, Karsten Reuter and Johannes Margraf: Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration.
Journal Article
Vondrák, Martin, Karsten Reuter and Johannes Margraf: q-pac: A Python package for machine learned charge equilibration models.
2022
Journal Article
Chen, Ke, Christian Kunkel, Karsten Reuter and Johannes Margraf: Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening.
Journal Article
Keller, Elisabeth, Theodoros Tsatsoulis, Karsten Reuter and Johannes Margraf: Regularized second-order correlation methods for extended systems.
Journal Article
Kube, Pierre, Jinhu Dong, , , Robert Schlögl, Johannes Margraf, Karsten Reuter and Annette Trunschke: Green synthesis of propylene oxide directly from propane.
Journal Article
, Johannes Margraf, , Karsten Reuter, and : CO2-Activation by size-selected tantalum cluster cations (Ta1–16+): thermalization governing reaction selectivity.
Journal Article
Margraf, Johannes, , and Karsten Reuter: Heterogeneous Catalysis in Grammar School.
Journal Article
Staacke, Carsten, Tabea Huss, Johannes Margraf, Karsten Reuter and Christoph Scheurer: Tackling Structural Complexity in Li2 S-P2S5 Solid-State Electrolytes Using Machine Learning Potentials.
Journal Article
Staacke, Carsten, Simon Wengert, Christian Kunkel, , Karsten Reuter and Johannes Margraf: Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model.
Journal Article
Stocker, Sina, , , and Johannes Margraf: How robust are modern graph neural network potentials in long and hot molecular dynamics simulations?
Journal Article
Türk, Hanna, , Christian Kunkel, Johannes Margraf and Karsten Reuter: Assessing Deep Generative Models in Chemical Composition Space.