Theoretische Chemie, Ruhr-Universität Bochum, Germany, www.theochem.ruhr-uni-bochum.de
Homepage of the Behler group

Publications of Jörg Behler


  1. M. Hellström and J. Behler
    "Proton-Transfer-Driven Water Exchange Mechanism in the Na+ Solvation Shell ",
    submitted (2017).

  2. V. Quaranta, M. Hellström and J. Behler
    "Proton Transfer Mechanisms at the Water-ZnO Interface: The Role of Presolvation ",
    J. Phys. Chem. Lett., accepted (2017).

  3. S. Kondati Natarajan and J. Behler
    "Self-diffusion of Surface Defects at Copper-Water Interfaces ",
    J. Phys. Chem. C accepted (2017).

  4. M. Hellström and J. Behler
    "Structure of aqueous NaOH solutions: Insights from neural-network-based molecular dynamics simulations ",
    Phys. Chem. Chem. Phys. 19 (2017) 82.
    (Inside Front Cover).

  5. V. Kapil, J. Behler, and M. Ceriotti
    "High Order Path Integrals Made Easy: A Precise Assessment of Nuclear Quantum Effects in Liquid Water and its Isotopomers ",
    J. Chem. Phys. 145 (2016) 234103.

  6. J. Behler
    "Perspective: Machine Learning Potentials for Atomistic Simulations ",
    J. Chem. Phys. 145 (2016) 170901.

  7. D. Lu, J. Qi, M. Yang, J. Behler, H. Song and J. Li
    "Mode specific dynamics in the H2 + SH → H + H2S reaction ",
    Phys. Chem. Chem. Phys. 18 (2016) 29113.

  8. S. Kondati Natarajan and J. Behler
    "Neural Network Molecular Dynamics Simulations of Solid-Liquid Interfaces: Water at Low-Index Copper Surfaces ",
    Phys. Chem. Chem. Phys. 18 (2016) 28704.

  9. M. Hellström and J. Behler
    "Concentration-dependent proton transfer mechanisms in aqueous NaOH solutions: From acceptor-driven to donor-driven and back ",
    J. Phys. Chem. Lett. 7 (2016) 3302.

  10. T. Morawietz, A. Singraber, C. Dellago, and J. Behler
    "How Van der Waals Interactions Determine the Unique Properties of Water ",
    PNAS 113 (2016) 8368.

  11. M. Gastegger, C. Kauffmann , J. Behler, and P. Marquetand
    "Comparing the Accuracy of High-Dimensional Neural Network Potentials and the Systematic Molecular Fragmentation Method: A Benchmark Study for all-trans Alkanes ",
    J. Chem. Phys. 144 (2016) 194110.

  12. B. Cheng, J. Behler, and M. Ceriotti
    "Nuclear Quantum Effects in Water at the Triple Point: Using Theory to Validate Experiments ",
    J. Phys. Chem. Lett. 7 (2016) 2210.

  13. G.C. Sosso, J. Behler, and M. Bernasconi
    "Atomic Mobility in the Overheated Amorphous GeTe Compound for Phase Change Memories ",
    Phys. Status Solidi A 213 (2016) 329.

  14. S. Gabardi, S. Caravati, G.C. Sosso, J. Behler, and M. Bernasconi
    "Microscopic Origin of Resistance Drift in the Amorphous State of the Phase-Change Compound GeTe ",
    Phys. Rev. B 92 (2015) 054201.

  15. P. Seema, J. Behler, and D. Marx
    "Peeling by Nanomechanical Forces: A Route to Selective Creation of Surface Structures ",
    Phys. Rev. Lett. 115 (2015) 036102.

  16. G. C. Sosso, M. Salvalaglio, J. Behler, M. Bernasconi, and M. Parrinello
    "Heterogeneous crystallization of phase change materials via atomistic simulations ",
    J. Phys. Chem. C 119 (2015) 6428.

  17. J. Behler
    "Constructing High-Dimensional Neural Network Potentials: A Tutorial Review ",
    Int. J. Quantum Chem. 115 (2015) 1032. (invited review)

  18. D. Campi, D. Donadio, G. C. Sosso, J. Behler, and M. Bernasconi,
    "Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe ",
    J. Appl. Phys. 117 (2015) 015304.

  19. S. Kondati Natarajan, T. Morawietz, and J. Behler,
    "Representing the potential-energy surface of protonated water clusters by high-dimensional neural network potentials ",
    Phys. Chem. Chem. Phys. 17 (2015) 8356. (invited paper)

  20. G. C. Sosso, J. Colombo, J. Behler, E. Del Gado, and M. Bernasconi,
    "Dynamical heterogeneity in the supercooled liquid state of the phase change material GeTe ",
    J. Phys. Chem. B 118 (2014) 13621.

  21. C. M. Handley and J. Behler,
    "Next-Generation Interatomic Potentials for Condensed Systems ",
    Eur. Phys. J. B 87 (2014) 152. (Invited Colloquium Paper).

  22. J. Behler,
    "Representing Potential-Energy Surfaces by High-Dimensional Neural Network Potentials ",
    J. Phys.: Condens. Matter 26 (2014) 183001. (Invited Topical Review).

  23. G.C. Sosso, G. Miceli, S. Caravati, F. Gilberti, J. Behler, and M. Bernasconi,
    "Fast Crystallization of the Phase Change Compound GeTe by Large Scale Molecular Dynamics Simulations ",
    J. Phys. Chem. Lett. 4 (2013) 4241.

  24. T. Morawietz and J. Behler,
    "A Full-Dimensional Neural Network Potential-Energy Surface for Water Clusters up to the Hexamer ",
    Z. Phys. Chem. 227 (2013) 1559 (invited article).

  25. P. Seema, J. Behler, and D. Marx
    "Force-Induced Mechanical Response of Molecule-Metal Interfaces: Molecular Nanomechanics of Propanethiolate Self-Assembled Monolayers on Au(111) ",
    Phys. Chem. Chem. Phys. 15 (2013) 16001.

  26. T. Morawietz, and J. Behler,
    "A Density-Functional Theory Based Neural Network Potential for Water Clusters Including van der Waals Corrections ",
    J. Phys. Chem. A 117 (2013) 7356 (invited article).

  27. N. Artrith, B. Hiller, and J. Behler,
    "Neural Network Potentials for Metals and Oxides - First Applications to Copper Clusters at Zinc Oxide ",
    Phys. Stat. Sol. B 250 (2013) 1191 (invited feature article).
    Journal Cover

  28. P. Seema, J. Behler, and D. Marx,
    "Adsorption of Methanethiolate and Atomic Sulfur at the Cu(111) Surface: A Computational Study ",
    J. Phys. Chem. C 117 (2013) 337.

  29. G.C. Sosso, J. Behler, and M. Bernasconi,
    "Breakdown of Stokes-Einstein relation in the supercooled liquid state of phase change materials ",
    Phys. Stat. Sol. B 249 (2012) 1880.

  30. G.C. Sosso, D. Donadio, S. Caravati, J. Behler, and M. Bernasconi,
    "Thermal Transport in Phase Change Materials from Atomistic Simulations ",
    Phys. Rev. B 86 (2012) 104301.

  31. Jovan Jose K.V., N. Artrith, and J. Behler,
    "Construction of High-Dimensional Neural Network Potentials Using Environment-Dependent Atom Pairs ",
    J. Chem. Phys. 136 (2012) 194111.

  32. G.C. Sosso, G. Miceli, S. Caravati, J. Behler, and M. Bernasconi,
    "A Neural Network Interatomic Potential for the Phase Change Material GeTe ",
    Phys. Rev. B 85 (2012) 174103.

  33. H. Eshet, R.Z. Khaliullin, T.D. Kühne, J. Behler, and M. Parrinello,
    "Microscopic Origin of the anomalous melting behavior of high-pressure sodium ",
    Phys. Rev. Lett. 108 (2012) 115701.

  34. T. Morawietz, V. Sharma, and J. Behler,
    "A Neural Network Potential-Energy Surface for the Water Dimer Based on Environment-Dependent Atomic Energies and Charges ",
    J. Chem. Phys. 136 (2012) 064103.

  35. N. Artrith, and J. Behler
    "High-Dimensional Neural Network Potentials For Metal Surfaces: A Prototype Study for Copper ",
    Phys. Rev. B 85 (2012) 045439.

  36. J. Behler
    "Neural Network Potential-Energy Surfaces in Chemistry: A Tool for Large-Scale Simulations ",
    Phys. Chem. Chem. Phys. 13 (2011) 17930 (invited perspective).
    Journal Cover

  37. R.Z. Khaliullin, H. Eshet, T.D. Kühne, J. Behler, and M. Parrinello,
    "Nucleation mechanism for the direct graphite-to-diamond phase transition ",
    Nature Materials 10 (2011) 693.

  38. N. Artrith, T. Morawietz, and J. Behler,
    "High-Dimensional Neural Network Potentials for Multicomponent Systems: Applications to Zinc Oxide",
    Phys. Rev. B 83 (2011) 153101.
    Erratum.

  39. J. Behler,
    "Atom-Centered Symmetry Functions for Constructing High-Dimensional Neural Network Potentials",
    J. Chem. Phys. 134 (2011) 074106.

  40. H. Eshet, R.Z. Khaliullin, T.D. Kühne, J. Behler, and M. Parrinello,
    "Ab initio quality neural-network potential for sodium",
    Phys. Rev. B 81 (2010) 184107.

  41. R.Z. Khaliullin, H. Eshet, T.D. Kühne, J. Behler, and M. Parrinello,
    "Ab initio quality study of the graphite-diamond phase coexistence",
    Phys. Rev. B 81 (2010) 100103.

  42. C. Carbogno, J. Behler, K. Reuter, and A. Groß,
    "Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study",
    Phys. Rev. B 81 (2010) 035410.

  43. C. Carbogno, J. Behler, A. Groß, and K. Reuter,
    "Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111)",
    Phys. Rev. Lett. 101 (2008) 096104.

  44. J. Behler, R. Martonak, D. Donadio, and M. Parrinello,
    "Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations",
    phys. stat. sol. (b) 245 (2008) 2618.

  45. J. Behler, R. Martonak, D. Donadio,and M. Parrinello,
    "Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential",
    Phys. Rev. Lett. 100 (2008) 185501.

  46. J. Behler, K. Reuter, and M. Scheffler,
    "Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) Surface",
    Phys. Rev. B 77 (2008) 115421.

  47. J. Behler, and M. Parrinello,
    "Generalized neural-network representation of high-dimensional potential-energy surfaces",
    Phys. Rev. Lett. 98 (2007) 146401.

  48. J. Behler, S. Lorenz, and K. Reuter,
    "Representing molecule-surface interactions with symmetry-adapted neural networks",
    J. Chem. Phys. 127 (2007) 014705.

  49. J. Behler, B. Delley, K. Reuter, and M. Scheffler,
    "Nonadiabatic potential-energy surfaces by constrained density-functional theory",
    Phys. Rev. B 75 (2007) 115409.

  50. L. Cano-Cortes, A. Dolfen, J. Merino, J. Behler, B. Delley, K. Reuter, and E. Koch,
    "Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ",
    Eur. Phys. J. B 56 (2007) 173.

  51. J. Behler, K. Reuter, and M. Scheffler,
    Comment on "Dissociation of O2 at Al(111): The role of spin selection rules" Reply,
    Phys. Rev. Lett. 96 (2006) 079802.

  52. C. Ratsch, A. Fielicke, A. Kirilyuk, J. Behler, G. von Helden, G. Meijer, and M. Scheffler,
    "Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra",
    J. Chem. Phys. 122 (2005) 124302.

  53. J. Behler, B. Delley, S. Lorenz, K. Reuter, and M. Scheffler,
    "Dissociation of O2 at Al(111): The role of spin selection rules",
    Phys. Rev. Lett. 94 (2005) 036104.

  54. A. Fielicke, A. Kirilyuk, C. Ratsch, J. Behler, M. Scheffler, G. von Helden, and G. Meijer,
    "Structure determination of isolated metal clusters via far-infrared spectroscopy",
    Phys. Rev. Lett. 93 (2004) 023401.

  55. R. Ludwig, J. Behler, B. Klink, and E. Weinhold,
    "Molecular composition of liquid sulfur",
    Angew. Chem. Int. Ed. 41 (2002) 3199.

  56. J. Behler, D. W. Price, and M. G. B. Drew,
    "Water structuring properties of carbohydrates, molecular dynamics studies on 1,5-anhydro-D-fructose",
    Phys. Chem. Chem. Phys. 3 (2001) 588.

Further Publications (not peer-reviewed)


  1. J. Behler,
    "High-Dimensional Neural Network Potentials as a Tool to Study Solvation",
    in "Computational Trends in Solvation and Transport in Liquids",
    G. Sutmann, J. Grotendorst, G. Gompper, and D. Marx (Eds.),
    Lecture Notes,
    Institute for Advanced Simulation, Forschungszentrum Jülich,
    IAS Series, Vol. 28, ISBN 978-3-95806-030-2, pp. 55-87, 2015.

  2. J. Behler,
    "High-Dimensional Neural Network Potential-Energy Surfaces for Large-Scale Simulations",
    Bunsenmagazin 16 (2014) 101.

  3. J. Behler,
    "Neural Network Potentials for Efficient Large-Scale Molecular Dynamics",
    in "Hierarchical Methods for Dynamics in Complex Molecular Systems",
    J. Grotendorst, G. Sutmann, G. Gompper, and D. Marx (Eds.),
    Lecture Notes,
    Institute for Advanced Simulation, Forschungszentrum Jülich,
    IAS Series, Vol. 10, ISBN 978-3-89336-768-9, pp. 81-100, 2012.

  4. J. Behler,
    "Neural Network Potential Energy Surfaces for Atomistic Simulations",
    Chemical Modelling 7 (2010) 1

  5. J. Behler,
    "Coarse-grained electronic structure using Neural Networks",
    in "Multiscale Simulation Methods in Molecular Sciences",
    J. Grotendorst, N. Attig, S. Blügel, D. Marx (Eds.),
    Institute for Advanced Simulation, Forschungszentrum Jülich,
    NIC Series, Vol. 42, ISBN 978-3-9810843-8-2, pp. 247-270, 2009.

  6. C. Ratsch, A. Fielicke, J. Behler, M. Scheffler, G. von Helden, and G. Meijer,
    "Structure Determination of Small Metal Clusters by Density-Functional Theory and Comparison with Experimental Far-Infrared Spectra",
    Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show, Volume 2, p. 1-4, 2005.

  7. J. Behler,
    "Representing Potential-Energy Surfaces bz High-Dimensional Neural Network Potentials",
    Habilitation Thesis,
    Ruhr-Universität Bochum, 2014.

  8. J. Behler,
    "Dissociation of Oxygen Molecules on the Al(111) Surface",
    PhD Thesis,
    Technische Universität Berlin, 2004.

  9. J. Behler,
    "Water-structuring Properties of Carbohydrates - Molecular Dynamics Studies on 1,5-Anhydro-D-fructose",
    Diploma Thesis
    Universität Dortmund 2000.



Homepage of the Behler group
Theoretische Chemie, Ruhr-Universität Bochum, Germany, www.theochem.ruhr-uni-bochum.de

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