Johannes T Margraf

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 34

Top Topics

Density Functional Theory

Machine Learning

Crystal Structure

Top Venues

Nature communications

The Journal of chemical physics

Journal of chemical theory and computation

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Mengnan Cui, Karsten Reuter, Johannes T Margraf
Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table. Journal of chemical theory and computation 20 (12) (2024)
Wenbin Xu, Elias Diesen, Tianwei He, Karsten Reuter, Johannes T Margraf
Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization. Journal of the American Chemical Society 146 (11) (2024)
Johannes T Margraf
Neural graph distance embedding for molecular geometry generation. Journal of computational chemistry 45 (21) (2024)
Valentina Rein, Hao Gao, Hendrik H Heenen, Wissal Sghaier, Anastasios C Manikas, Christos Tsakonas, Mehdi Saedi, Johannes T Margraf, Costas Galiotis, Gilles Renaud, Oleg V Konovalov, Irene M N Groot, Karsten Reuter, Maciej Jankowski
Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition. ACS nano (2024)
Valentina Rein, Hao Gao, Hendrik H Heenen, Wissal Sghaier, Anastasios C Manikas, Christos Tsakonas, Mehdi Saedi, Johannes T Margraf, Costas Galiotis, Gilles Renaud, Oleg V Konovalov, Irene M N Groot, Karsten Reuter, Maciej Jankowski
Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition. ACS nano 18 (19) (2024)
Johannes T Margraf
Neural graph distance embedding for molecular geometry generation. Journal of computational chemistry 45 (21) (2024)
Johannes T Margraf
Neural graph distance embedding for molecular geometry generation. Journal of computational chemistry (2024)
Mengnan Cui, Karsten Reuter, Johannes T Margraf
Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table. Journal of chemical theory and computation (2024)
Wenbin Xu, Elias Diesen, Tianwei He, Karsten Reuter, Johannes T Margraf
Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization. Journal of the American Chemical Society (2024)
Wenbin Xu, Elias Diesen, Tianwei He, Karsten Reuter, Johannes T Margraf
Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization. Journal of the American Chemical Society 146 (11) (2024)
Wenbin Xu, Elias Diesen, Tianwei He, Karsten Reuter, Johannes T Margraf
Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization. Journal of the American Chemical Society 146 (11) (2024)
Valentina Rein, Hao Gao, Hendrik H Heenen, Wissal Sghaier, Anastasios C Manikas, Christos Tsakonas, Mehdi Saedi, Johannes T Margraf, Costas Galiotis, Gilles Renaud, Oleg V Konovalov, Irene M N Groot, Karsten Reuter, Maciej Jankowski
Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition. ACS nano 18 (19) (2024)
Valentina Rein, Hao Gao, Hendrik H Heenen, Wissal Sghaier, Anastasios C Manikas, Christos Tsakonas, Mehdi Saedi, Johannes T Margraf, Costas Galiotis, Gilles Renaud, Oleg V Konovalov, Irene M N Groot, Karsten Reuter, Maciej Jankowski
Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition. ACS nano 18 (19) (2024)
Ke Chen, Christian Kunkel, Bingqing Cheng, Karsten Reuter, Johannes T Margraf
Physics-inspired machine learning of localized intensive properties. Chemical science 14 (18) (2023)
Sina Stocker, Hyunwook Jung, Gábor Csányi, C Franklin Goldsmith, Karsten Reuter, Johannes T Margraf
Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration. Journal of chemical theory and computation (2023)
Ke Chen, Christian Kunkel, Bingqing Cheng, Karsten Reuter, Johannes T Margraf
Physics-inspired machine learning of localized intensive properties. Chemical science 14 (18) (2023)
Simon Wengert, Gábor Csányi, Karsten Reuter, Johannes T Margraf
A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of chemical theory and computation 18 (7) (2022)
Pierre Kube, Jinhu Dong, Nuria Sánchez Bastardo, Holger Ruland, Robert Schlögl, Johannes T Margraf, Karsten Reuter, Annette Trunschke
Green synthesis of propylene oxide directly from propane. Nature communications 13 (1) (2022)
Nikita Levin, Johannes T Margraf, Jozef Lengyel, Karsten Reuter, Martin Tschurl, Ulrich Heiz
CO 2 -Activation by size-selected tantalum cluster cations (Ta 1-16 + ): thermalization governing reaction selectivity. Physical chemistry chemical physics : PCCP 24 (4) (2022)
Pierre Kube, Jinhu Dong, Nuria Sánchez Bastardo, Holger Ruland, Robert Schlögl, Johannes T Margraf, Karsten Reuter, Annette Trunschke
Green synthesis of propylene oxide directly from propane. Nature communications 13 (1) (2022)
Johannes T Margraf, Karsten Reuter
Pure non-local machine-learned density functional theory for electron correlation. Nature communications 12 (1) (2021)
Simon Wengert, Gábor Csányi, Karsten Reuter, Johannes T Margraf
Data-efficient machine learning for molecular crystal structure prediction. Chemical science 12 (12) (2021)
Christian Kunkel, Johannes T Margraf, Ke Chen, Harald Oberhofer, Karsten Reuter
Active discovery of organic semiconductors. Nature communications 12 (1) (2021)
Sina Stocker, Gábor Csányi, Karsten Reuter, Johannes T Margraf
Machine learning in chemical reaction space. Nature communications 11 (1) (2020)
Chiara Panosetti, Artur Engelmann, Lydia Nemec, Karsten Reuter, Johannes T Margraf
Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression. Journal of chemical theory and computation 16 (4) (2020)
Benjamin G Peyton, Connor Briggs, Ruhee D'Cunha, Johannes T Margraf, T Daniel Crawford
Machine-Learning Coupled Cluster Properties through a Density Tensor Representation. The journal of physical chemistry. A 124 (23) (2020)
Johannes T Margraf, Pavlo O Dral
What is semiempirical molecular orbital theory approximating? Journal of molecular modeling 25 (5) (2019)
Duminda S Ranasinghe, Johannes T Margraf, Ajith Perera, Rodney J Bartlett
Vertical valence ionization potential benchmarks from equation-of-motion coupled cluster theory and QTP functionals. The Journal of chemical physics 150 (7) (2019)
Johannes T Margraf, Ajith Perera, Jesse J Lutz, Rodney J Bartlett
Single-reference coupled cluster theory for multi-reference problems. The Journal of chemical physics 147 (18) (2018)
Tobias A Schaub, Johannes T Margraf, Lev N Zakharov, Karsten Reuter, Ramesh Jasti
Strain-Promoted Reactivity of Alkyne-Containing Cycloparaphenylenes. Angewandte Chemie (International ed. in English) 57 (50) (2018)
Jesse J Lutz, Xiaofeng F Duan, Duminda S Ranasinghe, Yifan Jin, Johannes T Margraf, Ajith Perera, Larry W Burggraf, Rodney J Bartlett
Valence and charge-transfer optical properties for some SinCm (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy. The Journal of chemical physics 148 (17) (2018)
Johannes T Margraf, Rodney J Bartlett
Communication: Coupled cluster and many-body perturbation theory for fractional charges and spins. The Journal of chemical physics 148 (22) (2018)
Johannes T Margraf, Karsten Reuter
Making the Coupled Cluster Correlation Energy Machine-Learnable. The journal of physical chemistry. A 122 (30) (2018)
Duminda S Ranasinghe, Johannes T Margraf, Yifan Jin, Rodney J Bartlett
Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error? The Journal of chemical physics 146 (3) (2017)