- Ruhr-Universität Bochum
Scientific output
Publications
Below, you can either scroll through the complete list of our annually published research in peer-reviewed journals or search for a specific author or keyword via the free text search.
- 2026 • 135
Electronic Structure Reorganization in MPS 3 via d‐Shell‐Selective Alkali Metal Doping
Nitschke, Jonah Elias; Bhumla, Preeti; Willershausen, Till; Merisescu, Patrick; Janas, David Maximilian; Sternemann, Lasse; Gutnikov, Michael; Schiller, Karl; Mischke, Valentin; Capra, Michele; Arndt, Mira Sophie; Botti, Silvana; Cinchetti, Mirko
ADVANCED SCIENCE. Volume: 13 (2026) - 2025 • 134
Influence of spin-orbit interaction and self-consistency on quasiparticle electronic structure and exciton optical spectra beyond Tamm-Dancoff: The case of BaF 2 and SrF 2
Furthmüller, Jürgen; Bechstedt, Friedhelm; Botti, Silvana; Cappellini, Giancarlo
PHYSICAL REVIEW B. Volume: 112 (2025) - 2025 • 133
Accuracy of charge densities in electronic structure calculations
Gubler, M. and Schäfer, M. R. and Behler, J. and Goedecker, S.
JOURNAL OF CHEMICAL PHYSICS. Volume: 162 (2025) - 2023 • 132
Unusual crossover from Bardeen-Cooper-Schrieffer to Bose-Einstein-condensate superconductivity in iron chalcogenides
Mizukami, Y. and Haze, M. and Tanaka, O. and Matsuura, K. and Sano, D. and Böker, J. and Eremin, I. and Kasahara, S. and Matsuda, Y. and Shibauchi, T.
COMMUNICATIONS PHYSICS. Volume: 6 (2023) - 2023 • 131
Machine learning transferable atomic forces for large systems from underconverged molecular fragments
Herbold, M. and Behler, J.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 25 (2023) - 2023 • 130
Machine learning guided high-throughput search of non-oxide garnets
Schmidt, J. and Wang, H. and Schmidt, G. and Marques, M. A. L.
NPJ COMPUTATIONAL MATERIALS. Volume: 9 (2023) - 2023 • 129
Rationalizing the formation of porosity in mechanochemically-synthesized polymers
Krusenbaum, A. and Hinojosa, S. K. and Fabig, S. and Becker, V. and Grätz, S. and Borchardt, L.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 25 (2023) - 2023 • 128
How to train a neural network potential
Tokita, A. M. and Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 159 (2023) - 2023 • 127
Magnetic bond-order potential for iron-cobalt alloys
Egorov, A. and Subramanyam, A. P. A. and Yuan, Z. and Drautz, R. and Hammerschmidt, T.
PHYSICAL REVIEW MATERIALS. Volume: 7 (2023) - 2023 • 126
Atomic cluster expansion for Pt–Rh catalysts: From ab initio to the simulation of nanoclusters in few steps
Liang, Y. and Mrovec, M. and Lysogorskiy, Y. and Vega-Paredes, M. and Scheu, C. and Drautz, R.
JOURNAL OF MATERIALS RESEARCH. Volume: 38 (2023) - 2023 • 125
Ligand Control of Dinitrosyl Iron Complexes for Selective Superoxide-Mediated Nitric Oxide Monooxygenation and Superoxide-Dioxygen Interconversion
Liao, C. and Tseng, Y. and Cheng, Y. and Dayao, L. A. and Iffland-Mühlhaus, L. and Gee, L. B. and Ribson, R. D. and Chan, T. and Apfel, U. and Lu, T.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 145 (2023) - 2022 • 124
Lower degree of dissociation of pyruvic acid at water surfaces than in bulk
Lesnicki, D. and Wank, V. and Cyran, J.D. and Backus, E.H.G. and Sulpizi, M.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 24 (2022) - 2022 • 123
Coupled Cluster Molecular Dynamics of Condensed Phase Systems Enabled by Machine Learning Potentials: Liquid Water Benchmark
Daru, J. and Forbert, H. and Behler, J. and Marx, D.
PHYSICAL REVIEW LETTERS. Volume: 129 (2022) - 2022 • 122
A Hessian-based assessment of atomic forces for training machine learning interatomic potentials
Herbold, M. and Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 156 (2022) - 2022 • 121
Tuning Electronic Structures of Covalent Co Porphyrin Polymers for Electrocatalytic CO2Reduction in Aqueous Solutions
Wang, Y. and Zhang, X.-P. and Lei, H. and Guo, K. and Xu, G. and Xie, L. and Li, X. and Zhang, W. and Apfel, U.-P. and Cao, R.
CCS CHEMISTRY. Volume: 41 (2022) - 2022 • 120
Roadmap on Machine learning in electronic structure
Kulik, H.J. and Hammerschmidt, T. and Schmidt, J. and Botti, S. and Marques, M.A.L. and Boley, M. and Scheffler, M. and Todorović, M. and Rinke, P. and Oses, C. and Smolyanyuk, A. and Curtarolo, S. and Tkatchenko, A. and Bartók, A.P. and Manzhos, S. and Ihara, M. and Carrington, T. and Behler, J. and Isayev, O. and Veit, M. and Grisafi, A. and Nigam, J. and Ceriotti, M. and Schütt, K.T. and Westermayr, J. and Gastegger, M. and Maurer, R.J. and Kalita, B. and Burke, K. and Nagai, R. and Akashi, R. and Sugino, O. and Hermann, J. and Noé, F. and Pilati, S. and Draxl, C. and Kuban, M. and Rigamonti, S. and Scheidgen, M. and Esters, M. and Hicks, D. and Toher, C. and Balachandran, P.V. and Tamblyn, I. and Whitelam, S. and Bellinger, C. and Ghiringhelli, L.M.
ELECTRONIC STRUCTURE. Volume: 4 (2022) - 2022 • 119
High-dimensional neural network potentials for accurate vibrational frequencies: the formic acid dimer benchmark
Shanavas Rasheeda, D. and Martín Santa Daría, A. and Schröder, B. and Mátyus, E. and Behler, J.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 24 (2022) - 2021 • 118
Ab initio based models for temperature-dependent magnetochemical interplay in bcc Fe-Mn alloys
Schneider, A. and Fu, C.-C. and Waseda, O. and Barreteau, C. and Hickel, T.
PHYSICAL REVIEW B. Volume: 103 (2021) - 2021 • 117
A bin and hash method for analyzing reference data and descriptors in machine learning potentials
Paleico, M.L. and Behler, J.
MACHINE LEARNING: SCIENCE AND TECHNOLOGY. Volume: 2 (2021) - 2021 • 116
A Career in Catalysis: Robert Schlögl
Bao, X. and Behrens, M. and Ertl, G. and Fu, Q. and Knop-Gericke, A. and Lunkenbein, T. and Muhler, M. and Schmidt, C.M. and Trunschke, A.
ACS CATALYSIS. Volume: 11 (2021) - 2021 • 115
Properties of α-Brass Nanoparticles II: Structure and Composition
Weinreich, J. and Paleico, M.L. and Behler, J.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 125 (2021) - 2021 • 114
Finite-size correction for slab supercell calculations of materials with spontaneous polarization
Yoo, S.-H. and Todorova, M. and Wickramaratne, D. and Weston, L. and Walle, C.G.V. and Neugebauer, J.
NPJ COMPUTATIONAL MATERIALS. Volume: 7 (2021) - 2021 • 113
Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations
Rinaldi, M. and Mrovec, M. and Fähnle, M. and Drautz, R.
PHYSICAL REVIEW B. Volume: 104 (2021) - 2021 • 112
Stabilization of an iridium oxygen evolution catalyst by titanium oxides
Kasian, O. and Li, T. and Mingers, A.M. and Schweinar, K. and Savan, A. and Ludwig, A. and Mayrhofer, K.
JPHYS ENERGY. Volume: 3 (2021) - 2021 • 111
Importance of catalyst–photoabsorber interface design configuration on the performance of Mo-doped BiVO4 water splitting photoanodes
Krysiak, O.A. and Junqueira, J.R.C. and Conzuelo, F. and Bobrowski, T. and Masa, J. and Wysmolek, A. and Schuhmann, W.
JOURNAL OF SOLID STATE ELECTROCHEMISTRY. Volume: 25 (2021) - 2021 • 110
Insights into lithium manganese oxide-water interfaces using machine learning potentials
Eckhoff, M. and Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 155 (2021) - 2021 • 109
Evidence for a large Rashba splitting in PtPb4 from angle-resolved photoemission spectroscopy
Lee, K. and Mou, D. and Jo, N.H. and Wu, Y. and Schrunk, B. and Wilde, J.M. and Kreyssig, A. and Estry, A. and Bud'Ko, S.L. and Nguyen, M.C. and Wang, L.-L. and Wang, C.-Z. and Ho, K.-M. and Canfield, P.C. and Kaminski, A.
PHYSICAL REVIEW B. Volume: 103 (2021) - 2021 • 108
Four Generations of High-Dimensional Neural Network Potentials
Behler, J.
CHEMICAL REVIEWS. Volume: 121 (2021) - 2021 • 107
Machine learning potentials for extended systems: a perspective
Behler, J. and Csányi, G.
EUROPEAN PHYSICAL JOURNAL B. Volume: 94 (2021) - 2021 • 106
Ab initio study of the structural response to magnetic disorder and van der Waals interactions in FeSe
Lochner, F. and Eremin, I.M. and Hickel, T. and Neugebauer, J.
PHYSICAL REVIEW B. Volume: 103 (2021) - 2021 • 105
Controlling Oxygen Reduction Selectivity through Steric Effects: Electrocatalytic Two-Electron and Four-Electron Oxygen Reduction with Cobalt Porphyrin Atropisomers
Lv, B. and Li, X. and Guo, K. and Ma, J. and Wang, Y. and Lei, H. and Wang, F. and Jin, X. and Zhang, Q. and Zhang, W. and Long, R. and Xiong, Y. and Apfel, U.-P. and Cao, R.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 60 (2021) - 2021 • 104
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants
Schmitz, G. and Yönder, Ö. and Schnieder, B. and Schmid, R. and Hättig, C.
JOURNAL OF COMPUTATIONAL CHEMISTRY. Volume: 42 (2021) - 2020 • 103
Surface Charges at the CaF2/Water Interface Allow Very Fast Intermolecular Vibrational-Energy Transfer
Lesnicki, D. and Zhang, Z. and Bonn, M. and Sulpizi, M. and Backus, E.H.G.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 59 (2020) - 2020 • 102
Electronic structure based design of thin film metallic glasses with superior fracture toughness
Evertz, S. and Kirchlechner, I. and Soler, R. and Kirchlechner, C. and Kontis, P. and Bednarcik, J. and Gault, B. and Dehm, G. and Raabe, D. and Schneider, J.M.
MATERIALS AND DESIGN. Volume: 186 (2020) - 2020 • 101
Electron tunneling dynamics between two-dimensional and zero-dimensional quantum systems: Contributions of momentum matching, higher subbands, and phonon-assisted processes
Korsch, A.R. and Ebler, C. and Nguyen, G.N. and Scholz, S. and Wieck, A.D. and Ludwig, Ar.
PHYSICAL REVIEW B. Volume: 102 (2020) - 2020 • 100
In situ X-ray emission and high-resolution X-ray absorption spectroscopy applied to Ni-based bimetallic dry methane reforming catalysts
Beheshti Askari, A. and Al Samarai, M. and Hiraoka, N. and Ishii, H. and Tillmann, L. and Muhler, M. and Debeer, S.
NANOSCALE. Volume: 12 (2020) - 2020 • 99
Mapping the mechanical properties in nitride coatings at the nanometer scale
Zhang, Z. and Chen, Z. and Holec, D. and Liebscher, C.H. and Koutná, N. and Bartosik, M. and Zheng, Y. and Dehm, G. and Mayrhofer, P.H.
ACTA MATERIALIA. Volume: 194 (2020) - 2020 • 98
Hybrid density functional theory benchmark study on lithium manganese oxides
Eckhoff, M. and Blöchl, P.E. and Behler, J.
PHYSICAL REVIEW B. Volume: 101 (2020) - 2020 • 97
Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels
Eckhoff, M. and Lausch, K.N. and Blöchl, P.E. and Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 153 (2020) - 2020 • 96
Closing the gap between theory and experiment for lithium manganese oxide spinels using a high-dimensional neural network potential
Eckhoff, M. and Schönewald, F. and Risch, M. and Volkert, C.A. and Blöchl, P.E. and Behler, J.
PHYSICAL REVIEW B. Volume: 102 (2020) - 2020 • 95
Formation of a 2D Meta-stable Oxide by Differential Oxidation of AgCu Alloys
Schweinar, K. and Beeg, S. and Hartwig, C. and Rajamathi, C.R. and Kasian, O. and Piccinin, S. and Prieto, M.J. and Tanase, L.C. and Gottlob, D.M. and Schmidt, T. and Raabe, D. and Schlögl, R. and Gault, B. and Jones, T.E. and Greiner, M.T.
ACS APPLIED MATERIALS AND INTERFACES. Volume: 12 (2020) - 2019 • 94
Role of Boron and Phosphorus in Enhanced Electrocatalytic Oxygen Evolution by Nickel Borides and Nickel Phosphides
Masa, J. and Andronescu, C. and Antoni, H. and Sinev, I. and Seisel, S. and Elumeeva, K. and Barwe, S. and Marti-Sanchez, S. and Arbiol, J. and Roldan Cuenya, B. and Muhler, M. and Schuhmann, W.
CHEMELECTROCHEM. Volume: 6 (2019) - 2019 • 93
Ni-Metalloid (B, Si, P, As, and Te) Alloys as Water Oxidation Electrocatalysts
Masa, J. and Piontek, S. and Wilde, P. and Antoni, H. and Eckhard, T. and Chen, Y.-T. and Muhler, M. and Apfel, U.-P. and Schuhmann, W.
ADVANCED ENERGY MATERIALS. Volume: 9 (2019) - 2019 • 92
The Role of Non-Metallic and Metalloid Elements on the Electrocatalytic Activity of Cobalt and Nickel Catalysts for the Oxygen Evolution Reaction
Masa, J. and Schuhmann, W.
CHEMCATCHEM. Volume: 11 (2019) - 2019 • 91
High-Dimensional Neural Network Potentials for Atomistic Simulations
Hellström, M. and Behler, J.
ACS SYMPOSIUM SERIES. Volume: 1326 (2019) - 2019 • 90
Phase transitions in titanium with an analytic bond-order potential
Ferrari, A. and Schröder, M. and Lysogorskiy, Y. and Rogal, J. and Mrovec, M. and Drautz, R.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 27 (2019) - 2019 • 89
Oxygen vacancies and hydrogen doping in LaAlO3/SrTiO3 heterostructures: Electronic properties and impact on surface and interface reconstruction
Piyanzina, I.I. and Eyert, V. and Lysogorskiy, Yu.V. and Tayurskii, D.A. and Kopp, T.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 31 (2019) - 2019 • 88
Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion
Wang, N. and Hammerschmidt, T. and Rogal, J. and Drautz, R.
PHYSICAL REVIEW B. Volume: 99 (2019) - 2019 • 87
Anomalously Low Barrier for Water Dimer Diffusion on Cu(111)
Bertram, C. and Fang, W. and Pedevilla, P. and Michaelides, A. and Morgenstern, K.
NANO LETTERS. Volume: 19 (2019) - 2019 • 86
MOFs for Electrocatalysis: From Serendipity to Design Strategies
Aiyappa, H.B. and Masa, J. and Andronescu, C. and Muhler, M. and Fischer, R.A. and Schuhmann, W.
SMALL METHODS. Volume: 3 (2019) - 2019 • 85
The basics of electronic structure theory for periodic systems
Kratzer, P. and Neugebauer, J.
FRONTIERS IN CHEMISTRY. Volume: 7 (2019) - 2018 • 84
A Microscopic Interpretation of Pump-Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics
Lesnicki, D. and Sulpizi, M.
JOURNAL OF PHYSICAL CHEMISTRY B. Volume: 122 (2018) - 2018 • 83
Increased Acid Dissociation at the Quartz/Water Interface
Parashar, S. and Lesnicki, D. and Sulpizi, M.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 9 (2018) - 2018 • 82
From Quasicrystals to Crystals with Interpenetrating Icosahedra in Ca-Au-Al: In Situ Variable-Temperature Transformation
Pham, J. and Meng, F. and Lynn, M.J. and Ma, T. and Kreyssig, A. and Kramer, M.J. and Goldman, A.I. and Miller, G.J.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 140 (2018) - 2018 • 81
Electronic structure based descriptor for characterizing local atomic environments
Jenke, J. and Subramanyam, A.P.A. and Densow, M. and Hammerschmidt, T. and Pettifor, D.G. and Drautz, R.
PHYSICAL REVIEW B. Volume: 98 (2018) - 2018 • 80
Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
Nguyen, T.T. and Székely, E. and Imbalzano, G. and Behler, J. and Csányi, G. and Ceriotti, M. and Götz, A.W. and Paesani, F.
JOURNAL OF CHEMICAL PHYSICS. Volume: 148 (2018) - 2018 • 79
CVD-grown copper tungstate thin films for solar water splitting
Peeters, D. and Mendoza Reyes, O. and Mai, L. and Sadlo, A. and Cwik, S. and Rogalla, D. and Becker, H.-W. and Schütz, H.M. and Hirst, J. and Müller, S. and Friedrich, D. and Mitoraj, D. and Nagli, M. and Toroker, M.C. and Eichberger, R. and Beranek, R. and Devi, A.
JOURNAL OF MATERIALS CHEMISTRY A. Volume: 6 (2018) - 2018 • 78
Atomic-Scale Explanation of O2 Activation at the Au-TiO2 Interface
Siemer, N. and Lüken, A. and Zalibera, M. and Frenzel, J. and Muñoz-Santiburcio, D. and Savitsky, A. and Lubitz, W. and Muhler, M. and Marx, D. and Strunk, J.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 140 (2018) - 2018 • 77
Sum frequency generation spectra from velocity-velocity correlation functions: New developments and applications
Rémi, K. and Marialore, S.
HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING' 17: TRANSACTIONS OF THE HIGH PERFORMANCE COMPUTING CENTER, STUTTGART (HLRS) 2017. Volume: (2018) - 2017 • 76
Electronic structure of metastable bcc Cu-Cr alloy thin films: Comparison of electron energy-loss spectroscopy and first-principles calculations
Liebscher, C.H. and Freysoldt, C. and Dennenwaldt, T. and Harzer, T.P. and Dehm, G.
ULTRAMICROSCOPY. Volume: 178 (2017) - 2017 • 75
Ultra-stiff metallic glasses through bond energy density design
Schnabel, V. and Köhler, M. and Music, D. and Bednarcik, J. and Clegg, W.J. and Raabe, D. and Schneider, J.M.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 29 (2017) - 2017 • 74
Electronic properties of LaAlO3/SrTiO3 n-type interfaces: A GGA+U study
Piyanzina, I.I. and Kopp, T. and Lysogorskiy, Y.V. and Tayurskii, D.A. and Eyert, V.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 29 (2017) - 2017 • 73
Spontaneous Si-C bond cleavage in (TriphosSi)-nickel complexes
Petuker, A. and Mebs, S. and Schüth, N. and Gerschel, P. and Reback, M.L. and Mallick, B. and Van Gastel, M. and Haumann, M. and Apfel, U.-P.
DALTON TRANSACTIONS. Volume: 46 (2017) - 2017 • 72
Promoting Photocatalytic Overall Water Splitting by Controlled Magnesium Incorporation in SrTiO3 Photocatalysts
Han, K. and Lin, Y.-C. and Yang, C.-M. and Jong, R. and Mul, G. and Mei, B.
CHEMSUSCHEM. Volume: 10 (2017) - 2017 • 71
Machine learning molecular dynamics for the simulation of infrared spectra
Gastegger, M. and Behler, J. and Marquetand, P.
CHEMICAL SCIENCE. Volume: 8 (2017) - 2017 • 70
In-situ tracking the structural and chemical evolution of nanostructured CuCr alloys
Zhang, Z. and Guo, J. and Dehm, G. and Pippan, R.
ACTA MATERIALIA. Volume: 138 (2017) - 2017 • 69
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
Behler, J.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 56 (2017) - 2017 • 68
Optical anisotropy in the electronic nematic phase of FeSe
Chinotti, M. and Pal, A. and Degiorgi, L. and Böhmer, A.E. and Canfield, P.C.
PHYSICAL REVIEW B. Volume: 96 (2017) - 2017 • 67
Correlating Oxygen Evolution Catalysts Activity and Electronic Structure by a High-Throughput Investigation of Ni 1-y-z Fe y Cr z O x
Schwanke, C. and Stein, H.S. and Xi, L. and Sliozberg, K. and Schuhmann, W. and Ludwig, Al. and Lange, K.M.
SCIENTIFIC REPORTS. Volume: 7 (2017) - 2017 • 66
Surface State Tunneling Signatures in the Two-Component Superconductor UPt3
Lambert, F. and Akbari, A. and Thalmeier, P. and Eremin, I.
PHYSICAL REVIEW LETTERS. Volume: 118 (2017) - 2017 • 65
Metallic NiPS3@NiOOH Core-Shell Heterostructures as Highly Efficient and Stable Electrocatalyst for the Oxygen Evolution Reaction
Konkena, B. and Masa, J. and Botz, A. J. R. and Sinev, I. and Xia, W. and Kossmann, J. and Drautz, R. and Muhler, M. and Schuhmann, W.
ACS CATALYSIS. Volume: 7 (2017) - 2016 • 64
Analysis of Electronic and Structural Properties of Surfaces and Interfaces Based on LaAlO 3 and SrTiO 3
Piyanzina, I.I. and Lysogorskiy, Y.V. and Varlamova, I.I. and Kiiamov, A.G. and Kopp, T. and Eyert, V. and Nedopekin, O.V. and Tayurskii, D.A.
JOURNAL OF LOW TEMPERATURE PHYSICS. Volume: 185 (2016) - 2016 • 63
Are Mo2BC nanocrystalline coatings damage resistant? Insights from comparative tension experiments
Djaziri, S. and Gleich, S. and Bolvardi, H. and Kirchlechner, C. and Hans, M. and Scheu, C. and Schneider, J.M. and Dehm, G.
SURFACE AND COATINGS TECHNOLOGY. Volume: 289 (2016) - 2016 • 62
Interactions between metal species and nitrogen-functionalized carbon nanotubes
Xia, W.
CATALYSIS SCIENCE AND TECHNOLOGY. Volume: 6 (2016) - 2016 • 61
From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys
Huang, L.-F. and Grabowski, B. and Zhang, J. and Lai, M.-J. and Tasan, C.C. and Sandlöbes, S. and Raabe, D. and Neugebauer, J.
ACTA MATERIALIA. Volume: 113 (2016) - 2016 • 60
Diffusion of solutes in fcc Cobalt investigated by diffusion couples and first principles kinetic Monte Carlo
Neumeier, S. and Rehman, H.U. and Neuner, J. and Zenk, C.H. and Michel, S. and Schuwalow, S. and Rogal, J. and Drautz, R. and Göken, M.
ACTA MATERIALIA. Volume: 106 (2016) - 2016 • 59
Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes
Gastegger, M. and Kauffmann, C. and Behler, J. and Marquetand, P.
JOURNAL OF CHEMICAL PHYSICS. Volume: 144 (2016) - 2016 • 58
On the origin of the improved ruthenium stability in RuO2-IrO2 mixed oxides
Kasian, O. and Geiger, S. and Stock, P. and Polymeros, G. and Breitbach, B. and Savan, A. and Ludwig, Al. and Cherevko, S. and Mayrhofer, K.J.J.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY. Volume: 163 (2016) - 2016 • 57
Perspective: Machine learning potentials for atomistic simulations
Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 145 (2016) - 2016 • 56
Thermal shift of the resonance between an electron gas and quantum dots: What is the origin?
Brinks, F. and Wieck, A.D. and Ludwig, Ar.
NEW JOURNAL OF PHYSICS. Volume: 18 (2016) - 2016 • 55
The impact of carbon and oxygen in alpha-titanium: Ab initio study of solution enthalpies and grain boundary segregation
Aksyonov, D.A. and Hickel, T. and Neugebauer, J. and Lipnitskii, A.G.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 28 (2016) - 2015 • 54
Propanoate grafting on (H,OH)-Si(0 0 1)-2×1
Bournel, F. and Gallet, J.-J. and Köhler, U. and Ellakhmissi, B.B. and Kubsky, S. and Carniato, S. and Rochet, F.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 27 (2015) - 2015 • 53
On the Role of Metals in Nitrogen-Doped Carbon Electrocatalysts for Oxygen Reduction
Masa, J. and Xia, W. and Muhler, M. and Schuhmann, W.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 54 (2015) - 2015 • 52
Importance of coordination number and bond length in titanium revealed by electronic structure investigations
Huang, L.-F. and Grabowski, B. and Mceniry, E. and Trinkle, D.R. and Neugebauer, J.
PHYSICA STATUS SOLIDI (B) BASIC RESEARCH. Volume: 252 (2015) - 2015 • 51
Large magnetocaloric effects in magnetic intermetallics: First-principles and Monte Carlo studies
Entel, P. and Gruner, M.E. and Ogura, M. and Sokolovskiy, V.V. and Buchelnikov, V.D. and Grünebohm, A. and Arróyave, R. and Uebayashi, K. and Singh, N. and Talapatra, A. and Duong, T. and Acet, M. and Çakir, A.
MATEC WEB OF CONFERENCES. Volume: 33 (2015) - 2015 • 50
Constructing high-dimensional neural network potentials: A tutorial review
Behler, J.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. Volume: 115 (2015) - 2015 • 49
Structural stability of Fe-based topologically close-packed phases
Ladines, A.N. and Hammerschmidt, T. and Drautz, R.
INTERMETALLICS. Volume: 59 (2015) - 2015 • 48
Non-collinear magnetism with analytic Bond-Order Potentials
Ford, M.E. and Pettifor, D.G. and Drautz, R.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 27 (2015) - 2015 • 47
Bond-order potentials: Derivation and parameterization for refractory elements
Drautz, R. and Hammerschmidt, T. and Čák, M. and Pettifor, D.G.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 23 (2015) - 2014 • 46
Methanol synthesis on ZnO(000(1)over-bar). IV. Reaction mechanisms and electronic structure
Frenzel, J. and Marx, D.
JOURNAL OF CHEMICAL PHYSICS. Volume: 141 (2014) - 2014 • 45
Ab initio based study of finite-temperature structural, elastic and thermodynamic properties of FeTi
Zhu, L.-F. and Friák, M. and Udyansky, A. and Ma, D. and Schlieter, A. and Kühn, U. and Eckert, J. and Neugebauer, J.
INTERMETALLICS. Volume: 45 (2014) - 2014 • 44
First-principles calculations for point defects in solids
Freysoldt, C. and Grabowski, B. and Hickel, T. and Neugebauer, J. and Kresse, G. and Janotti, A. and Van De Walle, C.G.
REVIEWS OF MODERN PHYSICS. Volume: 86 (2014) - 2014 • 43
Potential-induced degradation in solar cells: Electronic structure and diffusion mechanism of sodium in stacking faults of silicon
Ziebarth, B. and Mrovec, M. and Elsässer, C. and Gumbsch, P.
JOURNAL OF APPLIED PHYSICS. Volume: 116 (2014) - 2014 • 42
Site occupation of Nb atoms in ternary Ni-Ti-Nb shape memory alloys
Shi, H. and Frenzel, J. and Martinez, G.T. and Van Rompaey, S. and Bakulin, A. and Kulkova, S. and Van Aert, S. and Schryvers, D.
ACTA MATERIALIA. Volume: 74 (2014) - 2014 • 41
Negatively charged ions on Mg(0001) surfaces: Appearance and origin of attractive adsorbate-adsorbate interactions
Cheng, S.-T. and Todorova, M. and Freysoldt, C. and Neugebauer, J.
PHYSICAL REVIEW LETTERS. Volume: 113 (2014) - 2014 • 40
Next generation interatomic potentials for condensed systems
Handley, C.M. and Behler, J.
EUROPEAN PHYSICAL JOURNAL B. Volume: 87 (2014) - 2014 • 39
Structural and electronic properties of micellar Au nanoparticles: Size and ligand effects
Behafarid, F. and Matos, J. and Hong, S. and Zhang, L. and Rahman, T.S. and Roldan Cuenya, B.
ACS NANO. Volume: 8 (2014) - 2014 • 38
Hydrogen evolution from metal-surface hydroxyl interaction
Fujimori, Y. and Kaden, W.E. and Brown, M.A. and Roldan Cuenya, B. and Sterrer, M. and Freund, H.-J.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 118 (2014) - 2014 • 37
Size dependence of the dispersion relation for the interface state between NaCl(100) and Ag(111)
Heidorn, S.-C. and Sabellek, A. and Morgenstern, K.
NANO LETTERS. Volume: 14 (2014) - 2014 • 36
Representing potential energy surfaces by high-dimensional neural network potentials
Behler, J.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 26 (2014) - 2014 • 35
A generalized plane-wave formulation of k · p formalism and continuum-elasticity approach to elastic and electronic properties of semiconductor nanostructures
Marquardt, O. and Boeck, S. and Freysoldt, C. and Hickel, T. and Schulz, S. and Neugebauer, J. and O'Reilly, E.P.
COMPUTATIONAL MATERIALS SCIENCE. Volume: 95 (2014) - 2014 • 34
Cu/ZnO nanocatalysts in response to environmental conditions: surface morphology, electronic structure, redox state and CO2 activation
Martinez-Suarez, L. and Frenzel, J. and Marx, D.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 16 (2014) - 2014 • 33
Ultrafast modulation of the chemical potential in BaFe2As2 by coherent phonons
Yang, L.X. and Rohde, G. and Rohwer, T. and Stange, A. and Hanff, K. and Sohrt, C. and Rettig, L. and Cortés, R. and Chen, F. and Feng, D.L. and Wolf, T. and Kamble, B. and Eremin, I. and Popmintchev, T. and Murnane, M.M. and Kapteyn, H.C. and Kipp, L. and Fink, J. and Bauer, M. and Bovensiepen, U. and Rossnagel, K.
PHYSICAL REVIEW LETTERS. Volume: 112 (2014) - 2013 • 32
High-throughput study of the structural stability and thermoelectric properties of transition metal silicides
Opahle, I. and Parma, A. and McEniry, E.J. and Drautz, R. and Madsen, G.K.H.
NEW JOURNAL OF PHYSICS. Volume: 15 (2013) - 2013 • 31
Effect of Sn surface states on the photocatalytic activity of anatase TiO2
Oropeza, F.E. and Mei, B. and Sinev, I. and Becerikli, A.E. and Muhler, M. and Strunk, J.
APPLIED CATALYSIS B: ENVIRONMENTAL. Volume: 140-141 (2013) - 2013 • 30
Insights into the atomic and electronic structure triggered by ordered nitrogen vacancies in CrN
Zhang, Z. and Li, H. and Daniel, R. and Mitterer, C. and Dehm, G.
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS. Volume: 87 (2013) - 2013 • 29
Interplay between Coulomb interaction and quantum-confined Stark-effect in polar and nonpolar wurtzite InN/GaN quantum dots
Barthel, S. and Schuh, K. and Marquardt, O. and Hickel, T. and Neugebauer, J. and Jahnke, F. and Czycholl, G.
EUROPEAN PHYSICAL JOURNAL B. Volume: 86 (2013) - 2013 • 28
Environmental tight-binding modeling of nickel and cobalt clusters
McEniry, E.J. and Drautz, R. and Madsen, G.K.H.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 25 (2013) - 2013 • 27
Hidden surface states at non-polar GaN (101̄0) facets: Intrinsic pinning of nanowires
Lymperakis, L. and Weidlich, P.H. and Eisele, H. and Schnedler, M. and Nys, J.-P. and Grandidier, B. and Stiévenard, D. and Dunin-Borkowski, R.E. and Neugebauer, J. and Ebert, Ph.
APPLIED PHYSICS LETTERS. Volume: 103 (2013) - 2013 • 26
A full-dimensional neural network potential-energy surface for water clusters up to the hexamer
Morawietz, T. and Behler, J.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE. Volume: 227 (2013) - 2012 • 25
A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges
Morawietz, T. and Sharma, V. and Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 136 (2012) - 2012 • 24
High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides
Opahle, I. and Madsen, G.K.H. and Drautz, R.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 14 (2012) - 2012 • 23
First-principles study of the thermodynamic and elastic properties of eutectic Fe-Ti alloys
Zhu, L.-F. and Friák, M. and Dick, A. and Grabowski, B. and Hickel, T. and Liot, F. and Holec, D. and Schlieter, A. and Kühn, U. and Eckert, J. and Ebrahimi, Z. and Emmerich, H. and Neugebauer, J.
ACTA MATERIALIA. Volume: 60 (2012) - 2012 • 22
Construction of high-dimensional neural network potentials using environment-dependent atom pairs
Jose, K.V.J. and Artrith, N. and Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 136 (2012) - 2012 • 21
Structural Stability of Topologically Close-Packed Phases: Understanding Experimental Trends in Terms of the Electronic Structure
Hammerschmidt, T. and Seiser, B. and Cak, M. and Drautz, R. and Pettifor, D.G.
PROCEEDINGS OF THE INTERNATIONAL SYMPOSIUM ON SUPERALLOYS 2012. Volume: (2012) - 2012 • 20
Bond order potentials for fracture, wear, and plasticity
Pastewka, L. and Mrovec, M. and Moseler, M. and Gumbsch, P.
MRS BULLETIN. Volume: 37 (2012) - 2012 • 19
Reconstructions and electronic structure of (112̄2) and (112̄2 ) semipolar AlN surfaces
Kalesaki, E. and Lymperakis, L. and Kioseoglou, J. and Neugebauer, J. and Karakostas, T. and Komninou, P.
JOURNAL OF APPLIED PHYSICS. Volume: 112 (2012) - 2011 • 18
Electronic structure of 1/6〈202̄3〉 partial dislocations in wurtzite GaN
Kioseoglou, J. and Kalesaki, E. and Lymperakis, L. and Neugebauer, J. and Komninou, Ph. and Karakostas, Th.
JOURNAL OF APPLIED PHYSICS. Volume: 109 (2011) - 2011 • 17
Strain-induced effects on the electronic structure and N K-edge ELNES of wurtzite A1N and AlxGa1-xN
Petrov, M. and Holec, D. and Lymperakis, L. and Neugebauer, J. and Humphreys, C.J.
JOURNAL OF PHYSICS: CONFERENCE SERIES. Volume: 326 (2011) - 2011 • 16
The frontier orbitals of a push-pull azobenzene adsorbed on a metal surface in different bonding geometries investigated by scanning tunneling spectroscopy and spectroscopy mapping
Henzl, J. and Morgenstern, K.
JOURNAL OF CHEMICAL PHYSICS. Volume: 135 (2011) - 2011 • 15
The object-oriented DFT program library S/PHI/nX
Boeck, S. and Freysoldt, C. and Dick, A. and Ismer, L. and Neugebauer, J.
COMPUTER PHYSICS COMMUNICATIONS. Volume: 182 (2011) - 2011 • 14
Advanced Calculations for Defects in Solids - Electronic Structure Methods
Alkauskas, A. and Deák, P. and Neugebauer, J. and Pasquarello, A. and Van de Walle, C.G.
PHYSICA STATUS SOLIDI (B) BASIC RESEARCH. Volume: 248 (2011) - 2011 • 13
Advanced Calculations for Defects in Materials: Electronic Structure Methods
Alkauskas, A. and Deàk, P. and Neugebauer, J. and Pasquarello, A. and Van de Walle, C.G.
ADVANCED CALCULATIONS FOR DEFECTS IN MATERIALS: ELECTRONIC STRUCTURE METHODS. Volume: (2011) - 2011 • 12
Visualization and functions of surface defects on carbon nanotubes created by catalytic etching
Xia, W. and Yin, X. and Kundu, S. and Sánchez, M. and Birkner, A. and Wöll, C. and Muhler, M.
CARBON. Volume: 49 (2011) - 2011 • 11
Spatial variation of the surface state onset close to three types of surface steps on Ag(111) studied by scanning tunnelling spectroscopy
Heidorn, S. and Morgenstern, K.
NEW JOURNAL OF PHYSICS. Volume: 13 (2011) - 2011 • 10
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 134 (2011) - 2011 • 9
Growth process, characterization, and modeling of electronic properties of coupled InAsSbP nanostructures
Marquardt, O. and Hickel, T. and Neugebauer, J. and Gambaryan, K.M. and Aroutiounian, V.M.
JOURNAL OF APPLIED PHYSICS. Volume: 110 (2011) - 2010 • 8
Quasiparticle interference in the spin-density wave phase of iron-based superconductors
Knolle, J. and Eremin, I. and Akbari, A. and Moessner, R.
PHYSICAL REVIEW LETTERS. Volume: 104 (2010) - 2010 • 7
Studies regarding the homogeneity range of the zirconium phosphide telluride Zr2+δPTe2
Tschulik, K. and Hoffmann, S. and Fokwa, B.P.T. and Gilleßen, M. and Schmidt, P.
SOLID STATE SCIENCES. Volume: 12 (2010) - 2010 • 6
Shape-dependent catalytic properties of Pt nanoparticles
Mostafa, S. and Behafarid, F. and Croy, J.R. and Ono, L.K. and Li, L. and Yang, J.C. and Frenkel, A.I. and Cuenya, B.R.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 132 (2010) - 2010 • 5
Unveiling the atomic and electronic structure of the VN/MgO interface
Zhang, Z. and Rashkova, B. and Dehm, G. and Lazar, P. and Redinger, J. and Podloucky, R.
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS. Volume: 82 (2010) - 2010 • 4
A two-dimensional electron gas as a sensitive detector to observe the charge carrier dynamics of self-assembled QDs
Marquardt, B. and Geller, M. and Lorke, A. and Reuter, D. and Wieck, A.D.
PHYSICA E: LOW-DIMENSIONAL SYSTEMS AND NANOSTRUCTURES. Volume: 42 (2010) - 2010 • 3
A 2D electron gas for studies on tunneling dynamics and charge storage in self-assembled quantum dots
Marquardt, B. and Moujib, H. and Lorke, A. and Reuter, D. and Wieck, A.D. and Geller, M.
LECTURE NOTES OF THE INSTITUTE FOR COMPUTER SCIENCES, SOCIAL-INFORMATICS AND TELECOMMUNICATIONS ENGINEERING. Volume: 36 LNICST (2010) - 2010 • 2
Electronic structure of self-assembled InGaAs/GaAs quantum rings studied by capacitance-voltage spectroscopy
Lei, W. and Notthoff, C. and Lorke, A. and Reuter, D. and Wieck, A.D.
APPLIED PHYSICS LETTERS. Volume: 96 (2010) - 2009 • 1
Similarities between structural distortions underpressure and chemical doping in superconducting BaFe 2 As 2
Kimber, S.A.J. and Kreyssig, A. and Zhang, Y.-Z. and Jeschke, H.O. and Valentí, R. and Yokaichiya, F. and Colombier, E. and Yan, J. and Hansen, T.C. and Chatterji, T. and Mcqueeney, R.J. and Canfield, P.C. and Goldman, A.I. and Argyriou, D.N.
NATURE MATERIALS. Volume: 8 (2009)