Prof. Dr. Jörg Behler

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  • 2020 | Preprint
    ​ ​A criticial view on e$ occupancy as a descriptor for oxygen evolution catalytic activity in LiMn$ nanoparticles​
    Schönewald, F.; Eckhoff, M.; Baumung, M.; Risch, M. ; Blöchl, P. E. ; Behler, J.  & Volkert, C. A. ​ (2020)
    ​Details  arXiv 
  • 2020 | Journal Article | Research Paper
    ​ ​Hybrid density functional theory benchmark study on lithium manganese oxides​
    Eckhoff, M.; Blöchl, P. E.   & Behler, J. ​ (2020) 
    Physical Review B, 101(20).​ DOI: https://doi.org/10.1103/PhysRevB.101.205113 
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper
    ​ ​Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels​
    Eckhoff, M.; Lausch, K. N.; Blöchl, P. E.   & Behler, J. ​ (2020) 
    The Journal of Chemical Physics, 153(16) pp. 164107​.​ DOI: https://doi.org/10.1063/5.0021452 
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper
    ​ ​Closing the gap between theory and experiment for lithium manganese oxide spinels using a high-dimensional neural network potential​
    Eckhoff, M.; Schönewald, F.; Risch, M. ; Volkert, C. A. ; Blöchl, P. E.   & Behler, J. ​ (2020) 
    Physical Review B, 102(17).​ DOI: https://doi.org/10.1103/PhysRevB.102.174102 
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper | 
    ​ ​An experimentally validated neural-network potential energy surface for H-atom on free-standing graphene in full dimensionality​
    Wille, S.; Jiang, H.; Bünermann, O.; Wodtke, A. M. ; Behler, J.   & Kandratsenka, A.​ (2020) 
    Physical Chemistry Chemical Physics, 22(45) pp. 26113​-26120​.​ DOI: https://doi.org/10.1039/d0cp03462b 
    ​Details  DOI 

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Project:  SFB 1073 | Topical Area C | C03 Vom Elektronentransfer zur chemischen Energiespeicherung: ab-initio Untersuchungen korrelierter Prozesse

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