Johannes T. Margraf - Publications

Fritz-Haber-Institute of the Max-Planck-Society 
Quantum Chemistry, Machine Learning

64 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Xu W, Diesen E, He T, Reuter K, Margraf JT. Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization. Journal of the American Chemical Society. 146: 7698-7707. PMID 38466356 DOI: 10.1021/jacs.3c14486  0.448
2023 Stocker S, Jung H, Csányi G, Goldsmith CF, Reuter K, Margraf JT. Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration. Journal of Chemical Theory and Computation. 19: 6796-6804. PMID 37747812 DOI: 10.1021/acs.jctc.3c00541  0.539
2023 Vondrák M, Reuter K, Margraf JT. q-pac: A Python package for machine learned charge equilibration models. The Journal of Chemical Physics. 159. PMID 37530116 DOI: 10.1063/5.0156290  0.495
2023 Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. Physics-inspired machine learning of localized intensive properties. Chemical Science. 14: 4913-4922. PMID 37181767 DOI: 10.1039/d3sc00841j  0.512
2022 Kube P, Dong J, Bastardo NS, Ruland H, Schlögl R, Margraf JT, Reuter K, Trunschke A. Green synthesis of propylene oxide directly from propane. Nature Communications. 13: 7504. PMID 36513639 DOI: 10.1038/s41467-022-34967-2  0.498
2022 Staacke CG, Huss T, Margraf JT, Reuter K, Scheurer C. Tackling Structural Complexity in LiS-PS Solid-State Electrolytes Using Machine Learning Potentials. Nanomaterials (Basel, Switzerland). 12. PMID 36079988 DOI: 10.3390/nano12172950  0.506
2022 Wengert S, Csányi G, Reuter K, Margraf JT. A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation. PMID 35709378 DOI: 10.1021/acs.jctc.2c00343  0.54
2022 Keller E, Tsatsoulis T, Reuter K, Margraf JT. Regularized second-order correlation methods for extended systems. The Journal of Chemical Physics. 156: 024106. PMID 35032995 DOI: 10.1063/5.0078119  0.542
2022 Levin N, Margraf JT, Lengyel J, Reuter K, Tschurl M, Heiz U. CO-Activation by size-selected tantalum cluster cations (Ta): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics : Pccp. 24: 2623-2629. PMID 35029252 DOI: 10.1039/d1cp04469a  0.525
2021 Timmermann J, Lee Y, Staacke CG, Margraf JT, Scheurer C, Reuter K. Data-efficient iterative training of Gaussian approximation potentials: Application to surface structure determination of rutile IrO and RuO. The Journal of Chemical Physics. 155: 244107. PMID 34972361 DOI: 10.1063/5.0071249  0.526
2021 Wengert S, Csányi G, Reuter K, Margraf JT. Data-efficient machine learning for molecular crystal structure prediction. Chemical Science. 12: 4536-4546. PMID 34163719 DOI: 10.1039/d0sc05765g  0.586
2021 Kunkel C, Margraf JT, Chen K, Oberhofer H, Reuter K. Active discovery of organic semiconductors. Nature Communications. 12: 2422. PMID 33893287 DOI: 10.1038/s41467-021-22611-4  0.547
2021 Margraf JT, Reuter K. Pure non-local machine-learned density functional theory for electron correlation. Nature Communications. 12: 344. PMID 33436595 DOI: 10.1038/s41467-020-20471-y  0.622
2021 Li H, Liu Y, Chen K, Margraf JT, Li Y, Reuter K. Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2 Acs Catalysis. 11: 7906-7914. DOI: 10.1021/ACSCATAL.1C01324  0.285
2020 Stocker S, Csányi G, Reuter K, Margraf JT. Machine learning in chemical reaction space. Nature Communications. 11: 5505. PMID 33127879 DOI: 10.1038/s41467-020-19267-x  0.526
2020 Cheng B, Griffiths RR, Wengert S, Kunkel C, Stenczel T, Zhu B, Deringer VL, Bernstein N, Margraf JT, Reuter K, Csanyi G. Mapping Materials and Molecules. Accounts of Chemical Research. PMID 32794697 DOI: 10.1021/Acs.Accounts.0C00403  0.474
2020 Peyton BG, Briggs C, D'Cunha R, Margraf JT, Crawford TD. Machine-Learning Coupled Cluster Properties through a Density Tensor Representation. The Journal of Physical Chemistry. A. PMID 32412756 DOI: 10.1021/Acs.Jpca.0C02804  0.416
2020 Panosetti C, Engelmann A, Nemec L, Reuter K, Margraf JT. Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression. Journal of Chemical Theory and Computation. PMID 32155065 DOI: 10.1021/Acs.Jctc.9B00975  0.588
2020 Stuke A, Kunkel C, Golze D, Todorović M, Margraf JT, Reuter K, Rinke P, Oberhofer H. Atomic structures and orbital energies of 61,489 crystal-forming organic molecules. Scientific Data. 7: 58. PMID 32071311 DOI: 10.1038/S41597-020-0385-Y  0.582
2020 Margraf JT, Hennemann M, Clark T. EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics. Journal of Molecular Modeling. 26: 43. PMID 32009184 DOI: 10.1007/S00894-020-4293-Z  0.441
2020 Jung H, Stocker S, Kunkel C, Oberhofer H, Han B, Reuter K, Margraf JT. Size‐Extensive Molecular Machine Learning with Global Representations Chemsystemschem. 2. DOI: 10.1002/syst.201900052  0.481
2019 Margraf JT, Reuter K. Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis. Acs Omega. 4: 3370-3379. PMID 31459551 DOI: 10.1021/acsomega.8b03200  0.514
2019 Margraf JT, Kunkel C, Reuter K. Towards density functional approximations from coupled cluster correlation energy densities. The Journal of Chemical Physics. 150: 244116. PMID 31255088 DOI: 10.1063/1.5094788  0.588
2019 Margraf JT, Dral PO. What is semiempirical molecular orbital theory approximating? Journal of Molecular Modeling. 25: 119. PMID 30993459 DOI: 10.1007/S00894-019-4005-8  0.68
2019 Cadranel A, Margraf JT, Strauss V, Clark T, Guldi DM. Carbon Nanodots for Charge-Transfer Processes. Accounts of Chemical Research. PMID 30882201 DOI: 10.1021/Acs.Accounts.8B00673  0.525
2019 Ranasinghe DS, Margraf JT, Perera A, Bartlett RJ. Vertical valence ionization potential benchmarks from equation-of-motion coupled cluster theory and QTP functionals. The Journal of Chemical Physics. 150: 074108. PMID 30795671 DOI: 10.1063/1.5084728  0.772
2019 Bruix A, Margraf JT, Andersen M, Reuter K. First-principles-based multiscale modelling of heterogeneous catalysis Nature Catalysis. 2: 659-670. DOI: 10.1038/s41929-019-0298-3  0.251
2019 Kunkel C, Schober C, Margraf JT, Reuter K, Oberhofer H. Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design Chemistry of Materials. 31: 969-978. DOI: 10.1021/Acs.Chemmater.8B04436  0.59
2018 Schaub TA, Margraf JT, Jasti R, Zakharov L, Reuter K. Strain-promoted reactivity of alkyne-containing cycloparaphenylenes. Angewandte Chemie (International Ed. in English). PMID 30324747 DOI: 10.1002/Anie.201808611  0.517
2018 Margraf JT, Reuter K. Making the Coupled Cluster Correlation Energy Machine-Learnable. The Journal of Physical Chemistry. A. PMID 29985611 DOI: 10.1021/Acs.Jpca.8B04455  0.589
2018 Margraf JT, Bartlett R. Communication: Coupled cluster and many-body perturbation theory for fractional charges and spins. The Journal of Chemical Physics. 148: 221103. PMID 29907011 DOI: 10.1063/1.5040164  0.518
2018 Lutz JJ, Duan XF, Ranasinghe DS, Jin Y, Margraf JT, Perera A, Burggraf LW, Bartlett RJ. Valence and charge-transfer optical properties for some SiC (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy. The Journal of Chemical Physics. 148: 174309. PMID 29739206 DOI: 10.1063/1.5022701  0.768
2017 Cadranel A, Strauss V, Margraf J, Winterfeld KA, Vogl C, Đorđević L, Arcudi FP, Hoelzel H, Jux N, Prato M, Guldi DM. Screening supramolecular interactions between carbon nanodots and porphyrins. Journal of the American Chemical Society. PMID 29281276 DOI: 10.1021/Jacs.7B12434  0.34
2017 Margraf JT, Perera A, Lutz JJ, Bartlett RJ. Single-reference coupled cluster theory for multi-reference problems. The Journal of Chemical Physics. 147: 184101. PMID 29141413 DOI: 10.1063/1.5003128  0.535
2017 Margraf JT, Ranasinghe DS, Bartlett RJ. Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets. Physical Chemistry Chemical Physics : Pccp. PMID 28361143 DOI: 10.1039/C7Cp00757D  0.744
2017 Ranasinghe DS, Margraf JT, Jin Y, Bartlett RJ. Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error? The Journal of Chemical Physics. 146: 034102. PMID 28109216 DOI: 10.1063/1.4973727  0.74
2017 Medina DD, Petrus ML, Jumabekov AN, Margraf JT, Weinberger S, Rotter JM, Clark T, Bein T. Directional Charge Carrier Transport in Oriented Benzodithiophene Covalent Organic Framework Thin Films. Acs Nano. PMID 28103436 DOI: 10.1021/Acsnano.6B07692  0.403
2017 Goclon J, Winkler K, Margraf JT. Theoretical investigation of interactions between palladium and fullerene in polymer Rsc Advances. 7: 2202-2210. DOI: 10.1039/C6RA24822E  0.345
2016 Margraf JT, Lodermeyer F, Strauss V, Haines P, Walter J, Peukert W, Costa RD, Clark T, Guldi DM. Using carbon nanodots as inexpensive and environmentally friendly sensitizers in mesoscopic solar cells. Nanoscale Horizons. 1: 220-226. PMID 32260624 DOI: 10.1039/C6NH00010J  0.264
2016 Auras F, Ascherl L, Hakimioun AH, Margraf JT, Hanusch FC, Reuter S, Bessinger D, Döblinger M, Hettstedt C, Karaghiosoff K, Herbert S, Knochel P, Clark T, Bein T. Synchronized Offset Stacking: A Concept for Growing Large-Domain and Highly Crystalline 2D Covalent Organic Frameworks. Journal of the American Chemical Society. PMID 27992179 DOI: 10.1021/Jacs.6B09787  0.472
2016 Sharapa DI, Margraf JT, Hesselmann A, Clark T. Accurate Intermolecular Potential for the C60 Dimer: The Performance of Different Levels of Quantum Theory. Journal of Chemical Theory and Computation. PMID 27959551 DOI: 10.1021/Acs.Jctc.6B00869  0.526
2016 Margraf JT, Verma P, Bartlett RJ. Ionization potential optimized double-hybrid density functional approximations. The Journal of Chemical Physics. 145: 104106. PMID 27634250 DOI: 10.1063/1.4962354  0.701
2016 Margraf JT, Claudino D, Bartlett RJ. Determination of consistent semiempirical one-centre integrals based on coupled-cluster theory Molecular Physics. 115: 538-544. DOI: 10.1080/00268976.2016.1200755  0.765
2016 Lohse MS, Rotter JM, Margraf JT, Werner V, Becker M, Herbert S, Knochel P, Clark T, Bein T, Medina DD. From benzodithiophene to diethoxy-benzodithiophene covalent organic frameworks-structural investigations Crystengcomm. 18: 4295-4302. DOI: 10.1039/C6Ce00193A  0.454
2016 Ascherl L, Sick T, Margraf JT, Lapidus SH, Calik M, Hettstedt C, Karaghiosoff K, Döblinger M, Clark T, Chapman KW, Auras F, Bein T. Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks Nature Chemistry. 8: 310-316. DOI: 10.1038/Nchem.2444  0.458
2015 Kirner SV, Arteaga D, Henkel C, Margraf JT, Alegret N, Ohkubo K, Insuasty B, Ortiz A, Martín N, Echegoyen L, Fukuzumi S, Clark T, Guldi DM. On-off switch of charge-separated states of pyridine-vinylene-linked porphyrin-Cconjugates detected by EPR. Chemical Science. 6: 5994-6007. PMID 29449913 DOI: 10.1039/C5Sc02051D  0.479
2015 Strauss V, Margraf JT, Clark T, Guldi DM. A carbon-carbon hybrid - immobilizing carbon nanodots onto carbon nanotubes. Chemical Science. 6: 6878-6885. PMID 28757976 DOI: 10.1039/C5Sc02728D  0.427
2015 Herrmann S, Margraf JT, Clark T, Streb C. Thermochromic and solvatochromic properties of Lindqvist polyoxometalates. Chemical Communications (Cambridge, England). 51: 13702-5. PMID 26229997 DOI: 10.1039/C5Cc05730B  0.468
2015 Strauss V, Margraf JT, Dirian K, Syrgiannis Z, Prato M, Wessendorf C, Hirsch A, Clark T, Guldi DM. Carbon Nanodots: Supramolecular Electron Donor-Acceptor Hybrids Featuring Perylenediimides. Angewandte Chemie (International Ed. in English). 54: 8292-7. PMID 26013642 DOI: 10.1002/Anie.201502482  0.476
2015 Margraf JT, Hennemann M, Meyer B, Clark T. EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions. Journal of Molecular Modeling. 21: 144. PMID 25983105 DOI: 10.1007/S00894-015-2692-3  0.467
2015 Tucher J, Peuntinger K, Margraf JT, Clark T, Guldi DM, Streb C. Template-dependent photochemical reactivity of molecular metal oxides. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 8716-9. PMID 25907798 DOI: 10.1002/Chem.201501129  0.461
2015 Margraf JT, Strauss V, Guldi DM, Clark T. The Electronic Structure of Amorphous Carbon Nanodots. The Journal of Physical Chemistry. B. 119: 7258-65. PMID 25731776 DOI: 10.1021/Jp510620J  0.487
2015 Stangel C, Schubert C, Kuhri S, Rotas G, Margraf JT, Regulska E, Clark T, Torres T, Tagmatarchis N, Coutsolelos AG, Guldi DM. Tuning the reorganization energy of electron transfer in supramolecular ensembles--metalloporphyrin, oligophenylenevinylenes, and fullerene--and the impact on electron transfer kinetics. Nanoscale. 7: 2597-608. PMID 25581327 DOI: 10.1039/C4Nr05165C  0.487
2015 Schubert C, Margraf JT, Clark T, Guldi DM. Molecular wires--impact of π-conjugation and implementation of molecular bottlenecks. Chemical Society Reviews. 44: 988-98. PMID 25316408 DOI: 10.1039/C4Cs00262H  0.479
2015 Strauss V, Margraf JT, Clark T, Guldi DM. A carbon-carbon hybrid-immobilizing carbon nanodots onto carbon nanotubes Chemical Science. 6: 6878-6885. DOI: 10.1039/c5sc02728d  0.201
2014 Strauss V, Margraf JT, Dolle C, Butz B, Nacken TJ, Walter J, Bauer W, Peukert W, Spiecker E, Clark T, Guldi DM. Carbon nanodots: toward a comprehensive understanding of their photoluminescence. Journal of the American Chemical Society. 136: 17308-16. PMID 25372278 DOI: 10.1021/Ja510183C  0.479
2014 Feihl S, Costa RD, Brenner W, Margraf JT, Casillas R, Langmar O, Browa A, Shubina TE, Clark T, Jux N, Guldi DM. Integrating metalloporphycenes into p-type NiO-based dye-sensitized solar cells. Chemical Communications (Cambridge, England). 50: 11339-42. PMID 25119111 DOI: 10.1039/C4Cc04523H  0.399
2014 Kastner K, Margraf JT, Clark T, Streb C. A molecular placeholder strategy to access a family of transition-metal-functionalized vanadium oxide clusters. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 12269-73. PMID 25082170 DOI: 10.1002/Chem.201403592  0.441
2013 Margraf JT, Ruland A, Sgobba V, Guldi DM, Clark T. Theoretical and experimental insights into the surface chemistry of semiconductor quantum dots. Langmuir : the Acs Journal of Surfaces and Colloids. 29: 15450-6. PMID 24266745 DOI: 10.1021/La403633E  0.468
2013 Etschel SH, Waterloo AR, Margraf JT, Amin AY, Hampel F, Jäger CM, Clark T, Halik M, Tykwinski RR. An unsymmetrical pentacene derivative with ambipolar behavior in organic thin-film transistors. Chemical Communications (Cambridge, England). 49: 6725-7. PMID 23752659 DOI: 10.1039/C3Cc43270J  0.412
2013 Wielopolski M, Molina-Ontoria A, Schubert C, Margraf JT, Krokos E, Kirschner J, Gouloumis A, Clark T, Guldi DM, Martín N. Blending through-space and through-bond Ï€-Ï€-coupling in [2,2']-paracyclophane-oligophenylenevinylene molecular wires. Journal of the American Chemical Society. 135: 10372-81. PMID 23678866 DOI: 10.1021/Ja401239R  0.449
2013 Margraf JT, Ruland A, Sgobba V, Guldi DM, Clark T. Quantum-dot-sensitized solar cells: Understanding linker molecules through theory and experiment Langmuir. 29: 2434-2438. PMID 23346913 DOI: 10.1021/La3047609  0.472
2013 Ruiz MB, Margraf JT, Frolov AM. Hylleraas-configuration-interaction analysis of the low-lying states in the three-electron Li atom and Be+ion Physical Review A. 88. DOI: 10.1103/PhysRevA.88.012505  0.303
2012 Troeger A, Ledendecker M, Margraf JT, Sgobba V, Guldi DM, Vieweg BF, Spiecker E, Suraru S, Würthner F. p‐Doped Multiwall Carbon Nanotube/Perylene Diimide Derivative Photoelectrochemical Cells for Photocurrent Generation Advanced Energy Materials. 2: 536-540. DOI: 10.1002/Aenm.201100710  0.221
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