Theoretische Chemie

Publications in Peer-Reviewed Journals


ORCID 0000-0002-1220-1542
ResearcherID C-8191-2014


68. M. Hellström, V. Quaranta, and J. Behler
"One-dimensional vs. two-dimensional proton transport processes at solid-liquid zinc-oxide-water interfaces"
submitted (2018).
67. S. Gabardi, G. C. Sosso, J. Behler and M. Bernasconi
"Priming effects in the crystallization of the phase change compound GeTe from atomistic simulations"
submitted (2018).
66. A. Singraber, T. Morawietz, J. Behler and C. Dellago
"Density anomaly of water at negative pressures from first principles"
J. Phys.: Condens. Matter, accepted (2018).
65. G. Imbalzano, A. Anelli, D. Giofre, S. Klees, J. Behler, and M. Ceriotti
"Automatic Selection of Atomic Fingerprints and Reference Configurations for Machine-Learning Potentials"
J. Chem. Phys. 148 (2018) 241730.
64. T. T. Nguyen, E. Szekely, G. Imbalzano, J. Behler, G. Csanyi, M. Ceriotti, A. W. Götz and F. Paesani
"Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions"
J. Chem. Phys. 148 (2018) 241725.
63. V. Quaranta, M. Hellström, J. Behler, J. Kullgren, P. Mitev and K. Hermansson
"Maximally Resolved Anharmonic OH Vibrational Spectrum of the Water/ZnO(10-10) Interface from a High-Dimensional Neural Network Potential"
J. Chem. Phys. 148 (2018) 241720.
62. C. Schran, F. Uhl, J. Behler, and D. Marx
"High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium"
J. Chem. Phys. 148 (2018) 102310.
61. M. Hellström and J. Behler
"Surface Phase Diagram Prediction from a Minimal Number of DFT Calculations: Redox-Active Adsorbates on Zinc Oxide"
Phys. Chem. Chem. Phys. 19 (2017) 28731.
60. S. Gabardi, E. Baldi, E. Bosoni, D. Campi, S. Caravati, G. C. Sosso, J. Behler, and M. Bernasconi
"Atomistic Simulations of Crystallization Kinetics and Aging of GeTe nanowires"
J. Phys. Chem. C 121 (2017) 23827.
59. M. Gastegger, J. Behler, P. Marquetand
"Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra"
Chem. Sci. 8 (2017) 6924.
58. J. Behler
"First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems"
Angewandte Chemie Int. Ed. 56 (2017) 12828.
and
"Hochdimensionale neuronale Netze für Potentialhyperflächen großer molekularer und kondensierter Systeme"
Angewandte Chemie 129 (2017) 13006.
57. 2017-5 K. Shakouri, J. Behler, J. Meyer and G.-J. Kroes
"Accurate Neural Network Description of Surface Phonons in Reactive Gas-Surface Dynamics: N2+Ru(0001)"
J. Phys. Chem. Lett. 8 (2017) 2131.
56. thumb-2017-3-100x.jpg M. Hellström and J. Behler
"Proton-Transfer-Driven Water Exchange Mechanism in the Na+ Solvation Shell"
J. Phys. Chem. B 121 (2017) 4184.
55.  	thumb-2017-4-100x.jpg V. Quaranta, M. Hellström and J. Behler
"Proton Transfer Mechanisms at the Water-ZnO Interface: The Role of Presolvation"
J. Phys. Chem. Lett. 8 (2017) 1476.
54.  	thumb-2017-2-100x.jpg S. Kondati Natarajan and J. Behler
"Self-diffusion of Surface Defects at Copper-Water Interfaces"
J. Phys. Chem. C 121 (2017) 4368.
53.  	thumb-2017-1-100x.jpg 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).
52.  	thumb-2016-9-100x.jpg V. Kapil, J. Behler and M. Ceriotti
"High Order Path Integrals Made Easy"
J. Chem. Phys. 145 (2016) 234103.
51.  	thumb-2016-8-100x.jpg J. Behler
"Perspective: Machine Learning Potentials for Atomistic Simulations"
J. Chem. Phys. 145 (2016) 170901.
50.  	thumb-2016-7-100x.jpg 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.
49.  	thumb-2016-6-100x.jpg 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.
48. thumb-2016-5-100x.jpg 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.
47.  	thumb-2016-4-100x.jpg T. Morawietz, A. Singraber, C. Dellago and J. Behler
"How Van der Waals Interactions Determine the Unique Properties of Water"
PNAS 113 (2016) 8368.
46.  	thumb-2016-3-100x.jpg 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.
45. thumb-2016-2-100x.jpg 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.
44.  	thumb-2016-1-100x.jpg 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.
43.  	thumb-2015-6-100x.jpg 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.
42.  	thumb-2015-5-100x.jpg 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.
41. thumb-2015-4-100x.jpg 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.
40.  	thumb-2015-3-100x.jpg J. Behler
"Constructing High-Dimensional Neural Network Potentials: A Tutorial Review"
Int. J. Quantum Chem. 115 (2015) 1032. (invited review)
39. thumb-2015-2-100x.jpg 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.
38. thumb-2015-1-100x.jpg 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)
37.  	thumb-2014-3-100x.jpg 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.
36.  	thumb-2014-2-100x.jpg C. M. Handley and J. Behler
"Next-Generation Interatomic Potentials for Condensed Systems"
Eur. Phys. J. B 87 (2014) 152. (Invited Colloquium Paper).
35. thumb-2014-1-100x.jpg J. Behler
"Representing Potential-Energy Surfaces by High-Dimensional Neural Network Potentials"
J. Phys.: Condens. Matter 26 (2014) 183001. (Invited Topical Review).
34. thumb-2013-6-100x.jpg 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.
33.  	thumb-2013-5-100x.jpg 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).
32.  	thumb-2013-4-100x.jpg 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.
31.  	thumb-2013-3-100x.jpg 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).
30. thumb-2013-2-100x.jpg 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
29. thumb-2013-1-100x.jpg 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.
28.  	thumb-2012-7-100x.jpg 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.
27.  	thumb-2012-6-100x.jpg 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.
26.  	thumb-2012-5-100x.jpg 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.
25. thumb-2012-4-100x.jpg 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.
24.  	thumb-2012-3-100x.jpg 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.
23. thumb-2012-2-100x.jpg 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.
22.  	thumb-2012-1-100x.jpg N. Artrith and J. Behler
"High-Dimensional Neural Network Potentials For Metal Surfaces: A Prototype Study for Copper"
Phys. Rev. B 85 (2012) 045439.
21.  	thumb-2011-4-100x.jpg 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
20. thumb-2011-3-100x.jpg 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.
19. thumb-2011-2-100x.jpg 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.
18.  	thumb-2011-1-100x.jpg J. Behler
"Atom-Centered Symmetry Functions for Constructing High-Dimensional Neural Network Potentials"
J. Chem. Phys. 134 (2011) 074106.
17.  	thumb-2010-3-100x.jpg 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.
16.  	thumb-2010-2-100x.jpg 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.
15.  	thumb-2010-1-100x.jpg 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.
14.  	thumb-2008-4-100x.jpg 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.
13.  	thumb-2008-3-100x.jpg J. Behler, R. Martonak, D. Donadio, and M. Parrinello
"Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations"
Phys. Status Solidi (b) 245 (2008) 2618.
12.  	thumb-2008-2-100x.jpg 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.
11. thumb-2008-1-100x.jpg 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.
10.  	thumb-2007-4-100x.jpg J. Behler and M. Parrinello
"Generalized neural-network representation of high-dimensional potential-energy surfaces"
Phys. Rev. Lett. 98 (2007) 146401.
9. thumb-2007-3-100x.jpg J. Behler, S. Lorenz, and K. Reuter
"Representing molecule-surface interactions with symmetry-adapted neural networks"
J. Chem. Phys. 127 (2007) 014705.
8.  	thumb-2007-2-100x.jpg J. Behler, B. Delley, K. Reuter and M. Scheffler
"Nonadiabatic potential-energy surfaces by constrained density-functional theory"
Phys. Rev. B 75 (2007) 115409.
7.  	thumb-2007-1-100x.jpg 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.
6. whitespace 100x 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.
5.  	thumb-2005-2-100x.jpg 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.
4. thumb-2005-1-100x.jpg 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.
3.  	thumb-2004-1-100x.jpg 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.
2. thumb-2002-1-100x.jpg R. Ludwig, J. Behler, B. Klink and E. Weinhold
"Molecular composition of liquid sulfur"
Angew. Chem. Int. Ed. 41 (2002) 3199.
1.  	thumb-2001-1-100x.jpg 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.

Other Publications


9. thumb-2015-juelich-100x.jpg 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.
8. thumb-2014-habil-100x.jpg J. Behler
"Representing Potential-Energy Surfaces by High-Dimensional Neural Network Potentials"
Habilitation Thesis
Ruhr-Universität Bochum, 2014.
7. thumb-2014-Bunsen-100x.jpg J. Behler
"High-Dimensional Neural Network Potential-Energy Surfaces for Large-Scale Simulations"
Bunsenmagazin 16 (2014) 101.
6. thumb-2012-juelich-100x.jpg 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.
5.  	thumb-2010-chemmod-100x.jpg J. Behler
"Neural Network Potential Energy Surfaces for Atomistic Simulations"
Chemical Modelling 7 (2010) 1.
4.  	thumb-2009-juelich-100x.jpg 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.
3. thumb-2005-nanotech-100x.jpg 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.
2.  	thumb-2004-diss-100x.jpg J. Behler
"Dissociation of Oxygen Molecules on the Al(111) Surface"
PhD Thesis
Technische Universität Berlin 2004
1.  	thumb-2000-diplom-100x.jpg J. Behler
"Water-structuring Properties of Carbohydrates - Molecular Dynamics Studies on 1,5-Anhydro-D-fructose"
Diploma Thesis
Universität Dortmund 2000