Prof. Dr. Jörg Behler

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  • 2022 | Journal Article | Research Paper | 
    ​ ​Kulik, H. J., T. Hammerschmidt, J. Schmidt, S. Botti, M. A. L. Marques, M. Boley, M. Scheffler et al. "Roadmap on Machine learning in electronic structure​." ​Electronic Structure ​4, no. 2 (2022): . ​https://doi.org/10.1088/2516-1075/ac572f.
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Weinreich, Jan, Martín Leandro Paleico, and Jörg Behler. "Properties of α-Brass Nanoparticles II: Structure and Composition​." ​The Journal of Physical Chemistry. C, Nanomaterials and interfaces ​125, no. 27 (2021): ​14897​-14909​. ​https://doi.org/10.1021/acs.jpcc.1c02314.
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Ko, Tsz Wai, Jonas A. Finkler, Stefan Goedecker, and Jörg Behler. "General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer​." ​Accounts of Chemical Research ​54, no. 4 (2021): ​808​-817​. ​https://doi.org/10.1021/acs.accounts.0c00689.
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Behler, Jörg. "Four Generations of High-Dimensional Neural Network Potentials​." ​Chemical Reviews ​121, no. 16 (2021): ​10037​-10072​. ​https://doi.org/10.1021/acs.chemrev.0c00868.
    ​Details  DOI 
  • 2021 | Journal Article | 
    ​ ​Dragoni, Daniele, Jörg Behler, and Marco Bernasconi. "Mechanism of amorphous phase stabilization in ultrathin films of monoatomic phase change material​." ​Nanoscale (2021): . ​https://doi.org/10.1039/D1NR03432D.
    ​Details  DOI 
  • 2020 | Preprint
    ​ ​Schönewald, Florian, Marco Eckhoff, Max Baumung, Marcel Risch, Peter E. Blöchl, Jörg Behler, and Cynthia A. Volkert​. "A criticial view on e$ occupancy as a descriptor for oxygen evolution catalytic activity in LiMn$ nanoparticles​." ​Preprint, submitted ​​2020. 
    ​Details  arXiv 
  • 2020 | Journal Article | Research Paper
    ​ ​Eckhoff, Marco, Peter E. Blöchl, and Jörg Behler. "Hybrid density functional theory benchmark study on lithium manganese oxides​." ​Physical Review B ​101, no. 20 (2020): . ​https://doi.org/10.1103/PhysRevB.101.205113.
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Litman, Yair, Jörg Behler, and Mariana Rossi. "Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics​." ​Faraday Discussions ​221 (2020): ​526​-546​. ​https://doi.org/10.1039/c9fd00056a.
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper
    ​ ​Eckhoff, Marco, Knut Nikolas Lausch, Peter E. Blöchl, and Jörg Behler. "Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels​." ​The Journal of Chemical Physics ​153, no. 16 (2020): ​164107​. ​https://doi.org/10.1063/5.0021452.
    ​Details  DOI 
  • 2020 | Journal Article | Erratum
    ​ ​Li, Jun, Kaisheng Song, and Jörg Behler. "Correction: A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry​." ​Physical Chemistry Chemical Physics ​22, no. 47 (2020): ​27914​-27915​. ​https://doi.org/10.1039/d0cp90265a.
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Mangold, Claudia, Shunda Chen, Giuseppe Barbalinardo, Jörg Behler, Pascal Pochet, Konstantinos Termentzidis, Yang Han, Laurent Chaput, David Lacroix, and Davide Donadio. "Transferability of neural network potentials for varying stoichiometry: Phonons and thermal conductivity of Mn x Ge y compounds​." ​Journal of Applied Physics ​127, no. 24 (2020): ​244901​. ​https://doi.org/10.1063/5.0009550.
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Ghorbanfekr, Hossein, Jörg Behler, and François M. Peeters. "Insights into Water Permeation through hBN Nanocapillaries by Ab Initio Machine Learning Molecular Dynamics Simulations​." ​The Journal of Physical Chemistry Letters ​11, no. 17 (2020): ​7363​-7370​. ​https://doi.org/10.1021/acs.jpclett.0c01739.
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Paleico, Martín Leandro, and Jörg Behler. "A flexible and adaptive grid algorithm for global optimization utilizing basin hopping Monte Carlo​." ​The Journal of Chemical Physics ​152, no. 9 (2020): ​094109​. ​https://doi.org/10.1063/1.5142363.
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper
    ​ ​Eckhoff, Marco, Florian Schönewald, Marcel Risch, Cynthia A. Volkert, Peter E. Blöchl, and Jörg Behler. "Closing the gap between theory and experiment for lithium manganese oxide spinels using a high-dimensional neural network potential​." ​Physical Review B ​102, no. 17 (2020): . ​https://doi.org/10.1103/PhysRevB.102.174102.
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Paleico, Martín Leandro, and Jörg Behler. "Global optimization of copper clusters at the ZnO(101¯0) surface using a DFT-based neural network potential and genetic algorithms​." ​The Journal of Chemical Physics ​153, no. 5 (2020): ​054704​. ​https://doi.org/10.1063/5.0014876.
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Shao, Yunqi, Matti Hellström, Are Yllö, Jonas Mindemark, Kersti Hermansson, Jörg Behler, and Chao Zhang. "Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions​." ​Physical Chemistry Chemical Physics ​22, no. 19 (2020): ​10426​-10430​. ​https://doi.org/10.1039/c9cp06479f.
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Weinreich, Jan, Anton Römer, Martín Leandro Paleico, and Jörg Behler. "Properties of α-Brass Nanoparticles. 1. Neural Network Potential Energy Surface​." ​The Journal of Physical Chemistry C ​124, no. 23 (2020): ​12682​-12695​. ​https://doi.org/10.1021/acs.jpcc.0c00559.
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Lu, Dandan, Jörg Behler, and Jun Li. "Accurate Global Potential Energy Surfaces for the H + CH3OH Reaction by Neural Network Fitting with Permutation Invariance​." ​The Journal of Physical Chemistry A ​124, no. 28 (2020): ​5737​-5745​. ​https://doi.org/10.1021/acs.jpca.0c04182.
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper | 
    ​ ​Wille, Sebastian, Hongyan Jiang, Oliver Bünermann, Alec Michael Wodtke, Jörg Behler, and Alexander Kandratsenka. "An experimentally validated neural-network potential energy surface for H-atom on free-standing graphene in full dimensionality​." ​Physical Chemistry Chemical Physics ​22, no. 45 (2020): ​26113​-26120​. ​https://doi.org/10.1039/d0cp03462b.
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Keil, Helena, Matti Hellström, Claudia Stückl, Regine Herbst‐Irmer, Jörg Behler, and Dietmar Stalke. "New Insights into the Catalytic Activity of Cobalt Orthophosphate Co 3 (PO 4 ) 2 from Charge Density Analysis​." ​Chemistry – A European Journal ​25, no. 69 (2019): ​15786​-15794​. ​https://doi.org/10.1002/chem.v25.69.
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Schran, Christoph, Jörg Behler, and Dominik Marx. "Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground​." ​Journal of Chemical Theory and Computation ​16, no. 1 (2019): ​88​-99​. ​https://doi.org/10.1021/acs.jctc.9b00805.
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Singraber, Andreas, Jörg Behler, and Christoph Dellago. "Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials​." ​Journal of Chemical Theory and Computation ​15, no. 3 (2019): ​1827​-1840​. ​https://doi.org/10.1021/acs.jctc.8b00770.
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Singraber, Andreas, Tobias Morawietz, Jörg Behler, and Christoph Dellago. "Parallel Multistream Training of High-Dimensional Neural Network Potentials​." ​Journal of Chemical Theory and Computation ​15, no. 5 (2019): ​3075​-3092​. ​https://doi.org/10.1021/acs.jctc.8b01092.
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Eckhoff, Marco, and Jörg Behler. "From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5​." ​Journal of Chemical Theory and Computation ​15, no. 6 (2019): ​3793​-3809​. ​https://doi.org/10.1021/acs.jctc.8b01288.
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Gabardi, Silvia, Gabriele G. Sosso, Joerg Behler, and Marco Bernasconi. "Priming effects in the crystallization of the phase change compound GeTe from atomistic simulations​." ​Faraday Discussions ​213 (2019): ​287​-301​. ​https://doi.org/10.1039/C8FD00101D.
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Bosoni, E, D Campi, D Donadio, G C Sosso, J Behler, and M Bernasconi. "Atomistic simulations of thermal conductivity in GeTe nanowires​." ​Journal of Physics D: Applied Physics ​53, no. 5 (2019): ​054001​. ​https://doi.org/10.1088/1361-6463/ab5478.
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Zuo, Yunxing, Chi Chen, Xiangguo Li, Zhi Deng, Yiming Chen, Jörg Behler, Gábor Csányi et al. "Performance and Cost Assessment of Machine Learning Interatomic Potentials​." ​The Journal of Physical Chemistry A ​124, no. 4 (2019): ​731​-745​. ​https://doi.org/10.1021/acs.jpca.9b08723.
    ​Details  DOI 
  • 2019 | Journal Article | 
    ​ ​Li, Jun, Kaisheng Song, and Jörg Behler. "A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry​." ​Physical Chemistry Chemical Physics ​21, no. 19 (2019): ​9672​-9682​. ​https://doi.org/10.1039/C8CP06919K.
    ​Details  DOI 
  • 2019 | Journal Article
    ​ ​Cheng, Bingqing, Edgar A. Engel, Jörg Behler, Christoph Dellago, and Michele Ceriotti. "Ab initio thermodynamics of liquid and solid water​." ​Proceedings of the National Academy of Sciences of the United States of America ​116, no. 4 (2019): ​1110​-1115​. ​https://doi.org/10.1073/pnas.1815117116.
    ​Details  DOI  PMID  PMC  arXiv 
  • 2018 | Journal Article
    ​ ​Hellström, Matti, Michele Ceriotti, and Jörg Behler. "Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations​." ​The Journal of Physical Chemistry B ​122, no. 44 (2018): ​10158​-10171​. ​https://doi.org/10.1021/acs.jpcb.8b06433.
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Quaranta, Vanessa, Jörg Behler, and Matti Hellström. "Structure and Dynamics of the Liquid–Water/Zinc-Oxide Interface from Machine Learning Potential Simulations​." ​The Journal of Physical Chemistry C ​123, no. 2 (2018): ​1293​-1304​. ​https://doi.org/10.1021/acs.jpcc.8b10781.
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Schran, Christoph, Felix Uhl, Jörg Behler, and Dominik Marx. "High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium​." ​The Journal of Chemical Physics ​148, no. 10 (2018): ​102310​. ​https://doi.org/10.1063/1.4996819.
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Quaranta, Vanessa, Matti Hellström, Jörg Behler, Jolla Kullgren, Pavlin D. Mitev, and Kersti Hermansson. "Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential​." ​The Journal of Chemical Physics ​148, no. 24 (2018): ​241720​. ​https://doi.org/10.1063/1.5012980.
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Imbalzano, Giulio, Andrea Anelli, Daniele Giofré, Sinja Klees, Jörg Behler, and Michele Ceriotti. "Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials​." ​The Journal of Chemical Physics ​148, no. 24 (2018): ​241730​. ​https://doi.org/10.1063/1.5024611.
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Nguyen, Thuong T., Eszter Székely, Giulio Imbalzano, Jörg Behler, Gábor Csányi, Michele Ceriotti, Andreas W. Götz, and Francesco Paesani. "Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions​." ​The Journal of Chemical Physics ​148, no. 24 (2018): ​241725​. ​https://doi.org/10.1063/1.5024577.
    ​Details  DOI 
  • 2018 | Journal Article | 
    ​ ​Singraber, Andreas, Tobias Morawietz, Jörg Behler, and Christoph Dellago. "Density anomaly of water at negative pressures from first principles​." ​Journal of Physics: Condensed Matter ​30, no. 25 (2018): ​254005​. ​https://doi.org/10.1088/1361-648X/aac4f4.
    ​Details  DOI 
  • 2017 | Journal Article
    ​ ​Gabardi, S., E. Baldi, E. Bosoni, D. Campi, S. Caravati, G. C. Sosso, J. Behler, and M. Bernasconi. "Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires​." ​The Journal of Physical Chemistry C ​121, no. 42 (2017): ​23827​-23838​. ​https://doi.org/10.1021/acs.jpcc.7b09862.
    ​Details  DOI 
  • 2017 | Journal Article
    ​ ​Behler, Jörg. "First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems​." ​Angewandte Chemie International Edition ​56, no. 42 (2017): ​12828​-12840​. ​https://doi.org/10.1002/anie.201703114.
    ​Details  DOI 
  • 2017 | Journal Article | 
    ​ ​Gastegger, Michael, Jörg Behler, and Philipp Marquetand. "Machine learning molecular dynamics for the simulation of infrared spectra​." ​Chemical Science ​8, no. 10 (2017): ​6924​-6935​. ​https://doi.org/10.1039/C7SC02267K.
    ​Details  DOI 
  • 2017 | Journal Article | 
    ​ ​Shakouri, Khosrow, Joerg Behler, Joerg Meyer, and Geert-Jan Kroes. "Accurate Neural Network Description of Surface Phonons in Reactive Gas-Surface Dynamics: N-2 + Ru(0001)​." ​The Journal of Physical Chemistry Letters ​8, no. 10 (2017): ​2131​-2136​. ​https://doi.org/10.1021/acs.jpclett.7b00784.
    ​Details  DOI  PMID  PMC  WoS 

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