Jörg Behler - Publications

Affiliations: 
Georg-August-Universität Göttingen, Göttingen, Niedersachsen, Germany 

43 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
2021 Ko TW, Finkler JA, Goedecker S, Behler J. General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer. Accounts of Chemical Research. PMID 33513012 DOI: 10.1021/acs.accounts.0c00689  0.68
2021 Ko TW, Finkler JA, Goedecker S, Behler J. A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer. Nature Communications. 12: 398. PMID 33452239 DOI: 10.1038/s41467-020-20427-2  0.68
2020 Shao Y, Hellström M, Yllö A, Mindemark J, Hermansson K, Behler J, Zhang C. Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions. Physical Chemistry Chemical Physics : Pccp. PMID 31895378 DOI: 10.1039/c9cp06479f  0.52
2019 Schran C, Behler J, Marx D. Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground. Journal of Chemical Theory and Computation. PMID 31743025 DOI: 10.1021/acs.jctc.9b00805  1
2019 Stalke D, Keil H, Hellström M, Stückl C, Herbst-Irmer R, Behler J. New insights in the catalytic activity of cobalt orthophosphate Co3(PO4)2 from charge density analysis. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31361370 DOI: 10.1002/chem.201902303  0.52
2019 Singraber A, Morawietz T, Behler J, Dellago C. Parallel Multistream Training of High-Dimensional Neural Network Potentials. Journal of Chemical Theory and Computation. PMID 30995035 DOI: 10.1021/acs.jctc.8b01092  1
2019 Hellström M, Quaranta V, Behler J. One-dimensional two-dimensional proton transport processes at solid-liquid zinc-oxide-water interfaces. Chemical Science. 10: 1232-1243. PMID 30774924 DOI: 10.1039/c8sc03033b  0.52
2019 Singraber A, Behler J, Dellago C. Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials. Journal of Chemical Theory and Computation. PMID 30677296 DOI: 10.1021/acs.jctc.8b00770  1
2019 Cheng B, Engel EA, Behler J, Dellago C, Ceriotti M. Ab initio thermodynamics of liquid and solid water. Proceedings of the National Academy of Sciences of the United States of America. PMID 30610171 DOI: 10.1073/pnas.1815117116  1
2018 Hellström M, Ceriotti M, Behler J. Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 30335385 DOI: 10.1021/acs.jpcb.8b06433  0.6
2018 Imbalzano G, Anelli A, Giofré D, Klees S, Behler J, Ceriotti M. Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials. The Journal of Chemical Physics. 148: 241730. PMID 29960368 DOI: 10.1063/1.5024611  0.6
2018 Quaranta V, Hellström M, Behler J, Kullgren J, Mitev PD, Hermansson K. 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: 241720. PMID 29960340 DOI: 10.1063/1.5012980  0.52
2018 Nguyen TT, Székely E, Imbalzano G, Behler J, Csányi G, Ceriotti M, Götz AW, Paesani F. 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: 241725. PMID 29960316 DOI: 10.1063/1.5024577  0.6
2018 Singraber A, Morawietz T, Behler J, Dellago C. Density anomaly of water at negative pressures from first principles. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 29762140 DOI: 10.1088/1361-648X/aac4f4  1
2018 Schran C, Uhl F, Behler J, Marx D. High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium. The Journal of Chemical Physics. 148: 102310. PMID 29544280 DOI: 10.1063/1.4996819  1
2017 Hellström M, Behler J. Surface phase diagram prediction from a minimal number of DFT calculations: redox-active adsorbates on zinc oxide. Physical Chemistry Chemical Physics : Pccp. 19: 28731-28748. PMID 29044257 DOI: 10.1039/c7cp05182d  0.52
2017 Hellström M, Behler J. Proton-Transfer-Driven Water Exchange Mechanism in the Na Solvation Shell. The Journal of Physical Chemistry. B. 121: 4184-4190. PMID 28375608 DOI: 10.1021/acs.jpcb.7b01490  0.52
2017 Quaranta V, Hellström M, Behler J. Proton-Transfer Mechanisms at the Water-ZnO Interface: The Role of Presolvation. The Journal of Physical Chemistry Letters. 8: 1476-1483. PMID 28296415 DOI: 10.1021/acs.jpclett.7b00358  0.52
2016 Kapil V, Behler J, Ceriotti M. High order path integrals made easy. The Journal of Chemical Physics. 145: 234103. PMID 28010075 DOI: 10.1063/1.4971438  0.6
2016 Hellström M, Behler J. Structure of aqueous NaOH solutions: insights from neural-network-based molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 19: 82-96. PMID 27805193 DOI: 10.1039/c6cp06547c  0.52
2016 Hellström M, Behler J. Concentration-Dependent Proton Transfer Mechanisms in Aqueous NaOH Solutions: From Acceptor-Driven to Donor-Driven and Back. The Journal of Physical Chemistry Letters. 7: 3302-6. PMID 27504986 DOI: 10.1021/acs.jpclett.6b01448  0.52
2016 Morawietz T, Singraber A, Dellago C, Behler J. How van der Waals interactions determine the unique properties of water. Proceedings of the National Academy of Sciences of the United States of America. PMID 27402761 DOI: 10.1073/pnas.1602375113  1
2016 Cheng B, Behler J, Ceriotti M. Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments. The Journal of Physical Chemistry Letters. PMID 27203358 DOI: 10.1021/acs.jpclett.6b00729  1
2015 Seema P, Behler J, Marx D. Peeling by Nanomechanical Forces: A Route to Selective Creation of Surface Structures. Physical Review Letters. 115: 036102. PMID 26230805 DOI: 10.1103/PhysRevLett.115.036102  1
2015 Kondati Natarajan S, Morawietz T, Behler J. Representing the potential-energy surface of protonated water clusters by high-dimensional neural network potentials. Physical Chemistry Chemical Physics : Pccp. 17: 8356-71. PMID 25436835 DOI: 10.1039/c4cp04751f  1
2014 Sosso GC, Colombo J, Behler J, Del Gado E, Bernasconi M. Dynamical heterogeneity in the supercooled liquid state of the phase change material GeTe. The Journal of Physical Chemistry. B. 118: 13621-8. PMID 25356792 DOI: 10.1021/jp507361f  1
2013 Sosso GC, Miceli G, Caravati S, Giberti F, Behler J, Bernasconi M. Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations. The Journal of Physical Chemistry Letters. 4: 4241-6. PMID 26296172 DOI: 10.1021/jz402268v  0.36
2013 Seema P, Behler J, Marx D. Force-induced mechanical response of molecule-metal interfaces: molecular nanomechanics of propanethiolate self-assembled monolayers on Au(111). Physical Chemistry Chemical Physics : Pccp. 15: 16001-11. PMID 23959524 DOI: 10.1039/c3cp52181h  1
2013 Morawietz T, Behler J. A density-functional theory-based neural network potential for water clusters including van der Waals corrections. The Journal of Physical Chemistry. A. 117: 7356-66. PMID 23557541 DOI: 10.1021/jp401225b  1
2012 Jose KVJ, Artrith N, Behler J. Construction of high-dimensional neural network potentials using environment-dependent atom pairs Journal of Chemical Physics. 136. PMID 22612084 DOI: 10.1063/1.4712397  1
2012 Eshet H, Khaliullin RZ, Kühne TD, Behler J, Parrinello M. Microscopic origins of the anomalous melting behavior of sodium under high pressure. Physical Review Letters. 108: 115701. PMID 22540486  0.72
2012 Morawietz T, Sharma V, Behler J. A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges. The Journal of Chemical Physics. 136: 064103. PMID 22360165 DOI: 10.1063/1.3682557  1
2012 Eshet H, Khaliullin RZ, Kühne TD, Behler J, Parrinello M. Microscopic origins of the anomalous melting behavior of sodium under high pressure Physical Review Letters. 108. DOI: 10.1103/PhysRevLett.108.115701  1
2011 Khaliullin RZ, Eshet H, Kühne TD, Behler J, Parrinello M. Nucleation mechanism for the direct graphite-to-diamond phase transition. Nature Materials. 10: 693-7. PMID 21785417 DOI: 10.1038/nmat3078  0.72
2011 Khaliullin RZ, Eshet H, Kühne TD, Behler J, Parrinello M. Nucleation mechanism for the direct graphite-to-diamond phase transition Nature Materials. 10: 693-697. DOI: 10.1038/nmat3078  1
2010 Khaliullin RZ, Eshet H, Kühne TD, Behler J, Parrinello M. Graphite-diamond phase coexistence study employing a neural-network mapping of the ab initio potential energy surface Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.100103  1
2008 Carbogno C, Behler J, Grob A, Reuter K. Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111). Physical Review Letters. 101: 096104. PMID 18851627 DOI: 10.1103/PhysRevLett.101.096104  0.72
2008 Behler J, Martonák R, Donadio D, Parrinello M. Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential. Physical Review Letters. 100: 185501. PMID 18518388 DOI: 10.1103/PhysRevLett.100.185501  1
2007 Behler J, Lorenz S, Reuter K. Representing molecule-surface interactions with symmetry-adapted neural networks. The Journal of Chemical Physics. 127: 014705. PMID 17627362 DOI: 10.1063/1.2746232  0.72
2007 Behler J, Parrinello M. Generalized neural-network representation of high-dimensional potential-energy surfaces. Physical Review Letters. 98: 146401. PMID 17501293 DOI: 10.1103/PhysRevLett.98.146401  1
2005 Behler J, Delley B, Lorenz S, Reuter K, Scheffler M. Dissociation of O2 at Al(111): the role of spin selection rules. Physical Review Letters. 94: 036104. PMID 15698287 DOI: 10.1103/PhysRevLett.94.036104  0.72
2004 Fielicke A, Kirilyuk A, Ratsch C, Behler J, Scheffler M, von Helden G, Meijer G. Structure determination of isolated metal clusters via far-infrared spectroscopy. Physical Review Letters. 93: 023401. PMID 15323913 DOI: 10.1103/PhysRevLett.93.023401  1
2002 Ludwig R, Behler J, Klink B, Weinhold F. Molecular composition of liquid sulfur. Angewandte Chemie (International Ed. in English). 41: 3199-202. PMID 12207388 DOI: 10.1002/1521-3773(20020902)41:17<3199::AID-ANIE3199>3.0.CO;2-9  1
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