Anzahl der Einträge: 38.
2024
Ulrich, Anke Silvia ; Kasatikov, Sergey ; König, Till ; Fantin, Andrea ; Margraf, Johannes T. ; Galetz, Mathias:
Decreased Metal Dusting Resistance of Ni-Cu Alloys by Fe and Mn Additions.
In: High Temperature Corrosion of Materials.
Bd. 101
(2024)
.
- S. 1301-1314.
ISSN 2731-8400
DOI: https://doi.org/10.1007/s11085-024-10263-w
Margraf, Johannes T.:
Neural graph distance embedding for molecular geometry generation.
In: Journal of Computational Chemistry.
Bd. 45
(2024)
Heft 21
.
- S. 1784-1790.
ISSN 1096-987X
DOI: https://doi.org/10.1002/jcc.27349
2023
Stocker, Sina ; Jung, Hyunwook ; Csányi, Gábor ; Goldsmith, C. Franklin ; Reuter, Karsten ; Margraf, Johannes T.:
Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration.
In: Journal of Chemical Theory and Computation.
Bd. 19
(2023)
Heft 19
.
- S. 6796-6804.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.3c00541
Margraf, Johannes T. ; Jung, Hyunwook ; Scheurer, Christoph ; Reuter, Karsten:
Exploring catalytic reaction networks with machine learning.
In: Nature Catalysis.
Bd. 6
(2023)
.
- S. 112-121.
ISSN 2520-1158
DOI: https://doi.org/10.1038/s41929-022-00896-y
Jung, Hyunwook ; Sauerland, Lena ; Stocker, Sina ; Reuter, Karsten ; Margraf, Johannes T.:
Machine-Learning Driven Global Optimization of Surface Adsorbate Geometries.
In: npj Computational Materials.
Bd. 9
(2023)
.
- 114.
ISSN 2057-3960
DOI: https://doi.org/10.1038/s41524-023-01065-w
Chen, Ke ; Kunkel, Christian ; Cheng, Bingqing ; Reuter, Karsten ; Margraf, Johannes T.:
Physics-Inspired Machine Learning of Localized Intensive Properties.
In: Chemical Science.
Bd. 14
(2023)
Heft 18
.
- S. 4913-4922.
ISSN 2041-6539
DOI: https://doi.org/10.1039/D3SC00841J
Vondrák, Martin ; Reuter, Karsten ; Margraf, Johannes T.:
q-pac: A Python Package for Machine Learned Charge Equilibration Models.
In: The Journal of Chemical Physics.
Bd. 159
(2023)
.
- 054109.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0156290
Margraf, Johannes T.:
Science-Driven Atomistic Machine Learning.
In: Angewandte Chemie International Edition.
Bd. 62
(2023)
Heft 26
.
- e202219170.
ISSN 1521-3773
DOI: https://doi.org/10.1002/anie.202219170
2022
Türk, Hanna ; Landini, Elisabetta ; Kunkel, Christian ; Margraf, Johannes T. ; Reuter, Karsten:
Assessing Deep Generative Models in Chemical Composition Space.
In: Chemistry of Materials.
Bd. 34
(2022)
Heft 21
.
- S. 9455-9467.
ISSN 1520-5002
DOI: https://doi.org/10.1021/acs.chemmater.2c01860
Kube, Pierre ; Dong, Jinhu ; Bastardo, Nuria Sánchez ; Ruland, Holger ; Schlögl, Robert ; Margraf, Johannes T. ; Reuter, Karsten ; Trunschke, Annette:
Green synthesis of propylene oxide directly from propane.
In: Nature Communications.
Bd. 13
(2022)
.
- 7504.
ISSN 2041-1723
DOI: https://doi.org/10.1038/s41467-022-34967-2
Margraf, Johannes T. ; Ulissi, Zachary W. ; Jung, Yousung ; Reuter, Karsten:
Heterogeneous Catalysis in Grammar School.
In: The Journal of Physical Chemistry C.
Bd. 126
(2022)
Heft 6
.
- S. 2931-2936.
ISSN 1932-7455
DOI: https://doi.org/10.1021/acs.jpcc.1c10285
Stocker, Sina ; Gasteiger, Johannes ; Becker, Florian ; Günnemann, Stephan ; Margraf, Johannes T.:
How Robust are Modern Graph Neural Network Potentials in Long and Hot Molecular Dynamics Simulations?
In: Machine Learning: Science and Technology.
Bd. 3
(2022)
Heft 4
.
- 045010.
ISSN 2632-2153
DOI: https://doi.org/10.1088/2632-2153/ac9955
Wengert, Simon ; Csányi, Gábor ; Reuter, Karsten ; Margraf, Johannes T.:
A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-Crystal Screenings.
In: Journal of Chemical Theory and Computation.
Bd. 18
(2022)
Heft 7
.
- S. 4586-4593.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.2c00343
Staacke, Carsten G. ; Wengert, Simon ; Kunkel, Christian ; Csányi, Gábor ; Reuter, Karsten ; Margraf, Johannes T.:
Kernel Charge Equilibration: Efficient and Accurate Prediction of Molecular Dipole Moments with a Machine-Learning Enhanced Electron Density Model.
In: Machine Learning: Science and Technology.
Bd. 3
(2022)
Heft 1
.
- 015032.
ISSN 2632-2153
DOI: https://doi.org/10.1088/2632-2153/ac568d
Keller, Elisabeth ; Tsatsoulis, Theodoros ; Reuter, Karsten ; Margraf, Johannes T.:
Regularized Second-Order Correlation Methods for Extended Systems.
In: The Journal of Chemical Physics.
Bd. 156
(2022)
.
- 024106.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0078119
Chen, Ke ; Kunkel, Christian ; Reuter, Karsten ; Margraf, Johannes T.:
Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening.
In: Digital Discovery.
Bd. 1
(2022)
Heft 2
.
- S. 147-157.
ISSN 2635-098X
DOI: https://doi.org/10.1039/D1DD00038A
Staacke, Carsten G. ; Huss, Tabea ; Margraf, Johannes T. ; Reuter, Karsten ; Scheurer, Christoph:
Tackling structural complexity in Li₂S-P₂S₅ Solid-State Electrolytes using Machine Learning Potentials.
In: Nanomaterials.
Bd. 12
(2022)
Heft 17
.
- 2950.
ISSN 2079-4991
DOI: https://doi.org/10.3390/nano12172950
2021
Kunkel, Christian ; Margraf, Johannes T. ; Chen, Ke ; Oberhofer, Harald ; Reuter, Karsten:
Active discovery of organic semiconductors.
In: Nature Communications.
Bd. 12
(2021)
.
- 2422.
ISSN 2041-1723
DOI: https://doi.org/10.1038/s41467-021-22611-4
Timmermann, Jakob ; Lee, Yonghyuk ; Staacke, Carsten G. ; Margraf, Johannes T. ; Scheurer, Christoph ; Reuter, Karsten:
Data-Efficient Iterative Training of Gaussian Approximation Potentials: Application to Surface Structure Determination of Rutile IrO₂ and RuO₂.
In: The Journal of Chemical Physics.
Bd. 55
(2021)
.
- 244107.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0071249
Wengert, Simon ; Csányi, Gábor ; Reuter, Karsten ; Margraf, Johannes T.:
Data-Efficient Machine Learning for Molecular Crystal Structure Prediction.
In: Chemical Science.
Bd. 12
(2021)
Heft 12
.
- S. 4536-4546.
ISSN 2041-6539
DOI: https://doi.org/10.1039/D0SC05765G
Staacke, Carsten G. ; Heenen, Hendrik H. ; Scheurer, Christoph ; Csányi, Gábor ; Reuter, Karsten ; Margraf, Johannes T.:
On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials.
In: ACS Applied Energy Materials.
Bd. 4
(2021)
Heft 11
.
- S. 12562-12569.
ISSN 2574-0962
DOI: https://doi.org/10.1021/acsaem.1c02363
Margraf, Johannes T. ; Reuter, Karsten:
Pure non-local machine-learned density functional theory for electron correlation.
In: Nature Communications.
Bd. 12
(2021)
.
- 344.
ISSN 2041-1723
DOI: https://doi.org/10.1038/s41467-020-20471-y
Li, Haobo ; Liu, Yunxia ; Chen, Ke ; Margraf, Johannes T. ; Li, Youyong ; Reuter, Karsten:
Subgroup discovery points to the prominent role of charge transfer in breaking nitrogen scaling relations at single-atom catalysts on VS₂.
In: ACS Catalysis.
Bd. 11
(2021)
Heft 13
.
- S. 7906-7914.
ISSN 2155-5435
DOI: https://doi.org/10.1021/acscatal.1c01324
2020
Stuke, Annika ; Kunkel, Christian ; Golze, Dorothea ; Todorović, Milica ; Margraf, Johannes T. ; Reuter, Karsten ; Rinke, Patrick ; Oberhofer, Harald:
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules.
In: Scientific Data.
Bd. 7
(2020)
.
- 58.
ISSN 2052-4463
DOI: https://doi.org/10.1038/s41597-020-0385-y
Jung, Hyunwook ; Stocker, Sina ; Kunkel, Christian ; Oberhofer, Harald ; Han, Byungchan ; Reuter, Karsten ; Margraf, Johannes T.:
Size-extensive molecular machine learning with global representations.
In: ChemSystemsChem.
Bd. 2
(2020)
Heft 4
.
- e1900052.
ISSN 2570-4206
DOI: https://doi.org/10.1002/syst.201900052
Margraf, Johannes T. ; Hennemann, Matthias ; Clark, Timothy:
EMPIRE: A highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics.
In: Journal of Molecular Modeling.
Bd. 26
(2020)
.
- 43.
ISSN 0948-5023
DOI: https://doi.org/10.1007/s00894-020-4293-z
Klicpera, J. ; Giri, S. ; Margraf, Johannes T. ; Günnemann, S.:
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules.
2020
Veranstaltung: Workshop on Machine Learning for Molecules, NeurIPS 2020
.
(Veranstaltungsbeitrag: Workshop
,
Paper
)
Panosetti, Chiara ; Engelmann, Artur ; Nemec, Lydia ; Reuter, Karsten ; Margraf, Johannes T.:
Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression.
In: Journal of Chemical Theory and Computation.
Bd. 16
(2020)
Heft 4
.
- S. 2181-2191.
ISSN 1549-9626
DOI: https://doi.org/10.1021/acs.jctc.9b00975
Stocker, Sina ; Csányi, Gábor ; Reuter, Karsten ; Margraf, Johannes T.:
Machine learning in chemical reaction space.
In: Nature Communications.
Bd. 11
(2020)
.
- 5505.
ISSN 2041-1723
DOI: https://doi.org/10.1038/s41467-020-19267-x
Peyton, Benjamin G. ; Briggs, Connor ; D'Cunha, Ruhee ; Margraf, Johannes T. ; Crawford, T. Daniel:
Machine-Learning Coupled Cluster Properties through a Density Tensor Representation.
In: The Journal of Physical Chemistry A.
Bd. 124
(2020)
Heft 23
.
- S. 4861-4871.
ISSN 1520-5215
DOI: https://doi.org/10.1021/acs.jpca.0c02804
Cheng, Bingqing ; Griffiths, Ryan-Rhys ; Wengert, Simon ; Kunkel, Christian ; Stenczel, Tamas ; Zhu, Bonan ; Deringer, Volker L. ; Bernstein, Noam ; Margraf, Johannes T. ; Reuter, Karsten ; Csányi, Gábor:
Mapping Materials and Molecules.
In: Accounts of Chemical Research.
Bd. 53
(2020)
Heft 9
.
- S. 1981-1991.
ISSN 0001-4842
DOI: https://doi.org/10.1021/acs.accounts.0c00403
2019
Kunkel, Christian ; Schober, Christoph ; Margraf, Johannes T. ; Reuter, Karsten ; Oberhofer, Harald:
Finding the right bricks for molecular legos : A data mining approach to organic semiconductor design.
In: Chemistry of Materials.
Bd. 31
(2019)
Heft 3
.
- S. 969-978.
ISSN 1520-5002
DOI: https://doi.org/10.1021/acs.chemmater.8b04436
Cadranel, Alejandro ; Margraf, Johannes T. ; Strauss, Volker ; Clark, Timothy ; Guldi, Dirk M.:
Carbon Nanodots for Charge-Transfer Processes.
In: Accounts of Chemical Research.
Bd. 52
(2019)
Heft 4
.
- S. 955-963.
ISSN 0001-4842
DOI: https://doi.org/10.1021/acs.accounts.8b00673
Bruix, Albert ; Margraf, Johannes T. ; Andersen, Mie ; Reuter, Karsten:
First-principles-based multiscale modelling of heterogeneous catalysis.
In: Nature Catalysis.
Bd. 2
(2019)
.
- S. 659-670.
ISSN 2520-1158
DOI: https://doi.org/10.1038/s41929-019-0298-3
Margraf, Johannes T. ; Reuter, Karsten:
Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis.
In: ACS Omega.
Bd. 4
(2019)
Heft 2
.
- S. 3370-3379.
ISSN 2470-1343
DOI: https://doi.org/10.1021/acsomega.8b03200
Margraf, Johannes T. ; Kunkel, Christian ; Reuter, Karsten:
Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities.
In: The Journal of Chemical Physics.
Bd. 150
(2019)
.
- 244116.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5094788
Ranasinghe, Duminda S. ; Margraf, Johannes T. ; Perera, Ajith ; Bartlett, Rodney J.:
Vertical Valence Ionization Potential Benchmarks from Equation-of-Motion Coupled Cluster Theory and QTP Functionals.
In: The Journal of Chemical Physics.
Bd. 150
(2019)
Heft 7
.
- 074108.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.5084728
Margraf, Johannes T. ; Dral, Pavlo O.:
What is semiempirical molecular orbital theory approximating?
In: Journal of Molecular Modeling.
Bd. 25
(2019)
.
- 119.
ISSN 0948-5023
DOI: https://doi.org/10.1007/s00894-019-4005-8
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