- 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.
- 2025 • 262
Impact of the damping function in dispersion-corrected density functional theory on the properties of liquid water
Lausch, K. N. and El Haouari, R. and Trzewik, D. and Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 163 (2025) - 2024 • 261
Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations
Janssen, J. and Makarov, E. and Hickel, T. and Shapeev, A. V. and Neugebauer, J.
NPJ COMPUTATIONAL MATERIALS. Volume: 10 (2024) - 2023 • 260
Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI
Hildebrandt, R. and Seifert, M. and George, J. and Blaurock, S. and Botti, S. and Krautscheid, H. and Grundmann, M. and Sturm, C.
NEW JOURNAL OF PHYSICS. Volume: 25 (2023) - 2023 • 259
Descriptor for slip-induced crack blunting in refractory ceramics
Sangiovanni, D. G. and Kraych, A. and Mrovec, M. and Salamania, J. and Odén, M. and Tasnádi, F. and Abrikosov, I. A.
PHYSICAL REVIEW MATERIALS. Volume: 7 (2023) - 2023 • 258
Symmetry-based computational search for novel binary and ternary 2D materials
Wang, H. and Schmidt, J. and Marques, M. A. L. and Wirtz, L. and Romero, A. H.
2D MATERIALS. Volume: 10 (2023) - 2023 • 257
Ab Initio-Based Study on Atomic Ordering in (Ba, Sr) TiO3
Dimou, A. and Biswas, A. and Grünebohm, A.
PHYSICA STATUS SOLIDI - RAPID RESEARCH LETTERS. Volume: (2023) - 2023 • 256
Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (σ) Phase in the Co-Cr-Ni-Re System
dos Santos, J. C. P. and Griesemer, S. and Dupin, N. and Kattner, U. R. and Liu, C. and Ivanova, D. and Hammerschmidt, T. and Fries, S. G. and Wolverton, C. and Campbell, C. E.
JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION. Volume: (2023) - 2023 • 255
Chirality control of a single carbene molecule by tip-induced van der Waals interactions
Cao, Y. and Mieres-Perez, J. and Rowen, J. F. and Sanchez-Garcia, E. and Sander, W. and Morgenstern, K.
NATURE COMMUNICATIONS. Volume: 14 (2023) - 2023 • 254
Electronic and structural properties of mixed-cation hybrid perovskites studied using an efficient spin-orbit included DFT-1/2 approach
Moaddeli, M. and Kanani, M. and Grünebohm, A.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 25 (2023) - 2023 • 253
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 • 252
Band alignment at the strontium germanate interface with silicon
Rauch, T. and Marton, P. and Botti, S. and Hlinka, J.
PHYSICAL REVIEW B. Volume: 107 (2023) - 2023 • 251
Machine-Learning-Assisted Determination of the Global Zero-Temperature Phase Diagram of Materials
Schmidt, J. and Hoffmann, N. and Wang, H. and Borlido, P. and Carriço, P. J. M. A. and Cerqueira, T. F. T. and Botti, S. and Marques, M. A. L.
ADVANCED MATERIALS. Volume: 35 (2023) - 2023 • 250
Off-stoichiometric softening and polytypic transformations in the plastic deformation of the C14 Fe2Nb Laves phase
Ladines, A.N. and Drautz, R. and Hammerschmidt, T.
ACTA MATERIALIA. Volume: 260 (2023) - 2023 • 249
Accelerating Non-Empirical Structure Determination of Ziegler-Natta Catalysts with a High-Dimensional Neural Network Potential
Chikuma, H. and Takasao, G. and Wada, T. and Chammingkwan, P. and Behler, J. and Taniike, T.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: (2023) - 2023 • 248
Facet-Dependent Intrinsic Activity of Single Co3O4 Nanoparticles for Oxygen Evolution Reaction
Liu, Z. and Amin, H. M. A. and Peng, Y. and Corva, M. and Pentcheva, R. and Tschulik, K.
ADVANCED FUNCTIONAL MATERIALS. Volume: 33 (2023) - 2023 • 247
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 • 246
Ensemble averages of ab initio optical, transport, and thermoelectric properties of hexagonal SixGe1-x alloys
Borlido, P. and Bechstedt, F. and Botti, S. and Rödl, C.
PHYSICAL REVIEW MATERIALS. Volume: 7 (2023) - 2023 • 245
Hydrogen atom scattering at the Al2O3(0001) surface: a combined experimental and theoretical study
Liebetrau, M. and Dorenkamp, Y. and Bünermann, O. and Behler, J.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 26 (2023) - 2022 • 244
Bistable H2Pc Molecular Conductance Switch on Ag(100)
Kamiński, W. and Antczak, G. and Morgenstern, K.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 126 (2022) - 2022 • 243
Cementite decomposition in 100Cr6 bearing steel during high-pressure torsion: Influence of precipitate composition, size, morphology and matrix hardness
Kiranbabu, S. and Tung, P.-Y. and Sreekala, L. and Prithiv, T.S. and Hickel, T. and Pippan, R. and Morsdorf, L. and Herbig, M.
MATERIALS SCIENCE AND ENGINEERING A. Volume: 833 (2022) - 2022 • 242
Limitations of empirical supercell extrapolation for calculations of point defects in bulk, at surfaces, and in two-dimensional materials
Freysoldt, C. and Neugebauer, J. and Tan, A.M.Z. and Hennig, R.G.
PHYSICAL REVIEW B. Volume: 105 (2022) - 2022 • 241
Trimethylamine Probes Isolated Silicon Dangling Bonds and Surface Hydroxyls of (H,OH)-Si(001)
Ramírez, L.P. and Fornefeld, N. and Bournel, F. and Kubsky, S. and Magnano, E. and Bondino, F. and Köhler, U. and Carniato, S. and Gallet, J.-J. and Rochet, F.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 126 (2022) - 2022 • 240
Ab initio investigations of point and complex defect structures in B2-FeAl
Sözen, H.I. and Mendive-Tapia, E. and Hickel, T. and Neugebauer, J.
PHYSICAL REVIEW MATERIALS. Volume: 6 (2022) - 2022 • 239
Origins of the hydrogen signal in atom probe tomography: Case studies of alkali and noble metals
Yoo, S.-H. and Kim, S.-H. and Woods, E. and Gault, B. and Todorova, M. and Neugebauer, J.
NEW JOURNAL OF PHYSICS. Volume: 24 (2022) - 2022 • 238
Machine learning–enabled high-entropy alloy discovery
Rao, Z. and Tung, P.-Y. and Xie, R. and Wei, Y. and Zhang, H. and Ferrari, A. and Klaver, T.P.C. and Körmann, F. and Sukumar, P.T. and da Silva, A.K. and Chen, Y. and Li, Z. and Ponge, D. and Neugebauer, J. and Gutfleisch, O. and Bauer, S. and Raabe, D.
SCIENCE. Volume: 378 (2022) - 2022 • 237
Recent Advances in Understanding Diffusion in Multiprincipal Element Systems
Dash, A. and Paul, A. and Sen, S. and Divinski, S. and Kundin, J. and Steinbach, I. and Grabowski, B. and Zhang, X.
ANNUAL REVIEW OF MATERIALS RESEARCH. Volume: 52 (2022) - 2022 • 236
Ferromagnetic Europium Sulfide Thin Films: Influence of Precursors on Magneto-Optical Properties
Beer, S.M.J. and Muriqi, A. and Lindner, P. and Winter, M. and Rogalla, D. and Nolan, M. and Ney, A. and Debus, J. and Devi, A.
CHEMISTRY OF MATERIALS. Volume: 34 (2022) - 2022 • 235
Rapid Water Diffusion at Cryogenic Temperatures through an Inchworm-like Mechanism
Fang, W. and Meyer auf der Heide, K.M. and Zaum, C. and Michaelides, A. and Morgenstern, K.
NANO LETTERS. Volume: 22 (2022) - 2022 • 234
Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations
Salamania, J. and Sangiovanni, D.G. and Kraych, A. and Calamba Kwick, K.M. and Schramm, I.C. and Johnson, L.J.S. and Boyd, R. and Bakhit, B. and Hsu, T.W. and Mrovec, M. and Rogström, L. and Tasnádi, F. and Abrikosov, I.A. and Odén, M.
MATERIALS AND DESIGN. Volume: 224 (2022) - 2022 • 233
Unveiling nonmonotonic chemical trends in the solubility of H in complex Fe-Cr-Mn carbides by means of ab initio based approaches
Sreekala, L. and Dey, P. and Hickel, T. and Neugebauer, J.
PHYSICAL REVIEW MATERIALS. Volume: 6 (2022) - 2022 • 232
Interplay of Halogen and Weak Hydrogen Bonds in the Formation of Magic Nanoclusters on Surfaces
Bertram, C. and Miller, D.P. and Schunke, C. and Kemeny, I. and Kimura, M. and Bovensiepen, U. and Zurek, E. and Morgenstern, K.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 126 (2022) - 2022 • 231
Non-uniform He bubble formation in W/W2C composite: Experimental and ab-initio study
Šestan, A. and Sreekala, L. and Markelj, S. and Kelemen, M. and Zavašnik, J. and Liebscher, C.H. and Dehm, G. and Hickel, T. and Čeh, M. and Novak, S. and Jenuš, P.
ACTA MATERIALIA. Volume: 226 (2022) - 2022 • 230
Facet-Dependent Intrinsic Activity of Single Co3O4 Nanoparticles for Oxygen Evolution Reaction
Liu, Z. and Amin, H.M.A. and Peng, Y. and Corva, M. and Pentcheva, R. and Tschulik, K.
ADVANCED FUNCTIONAL MATERIALS. Volume: (2022) - 2022 • 229
Interactions of water and short-chain alcohols with CoFe2O4(001) surfaces at low coverages
Rushiti, A. and Falk, T. and Muhler, M. and Hättig, C.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 24 (2022) - 2022 • 228
Tuning the magnetic phase diagram of Ni-Mn-Ga by Cr and Co substitution
Schröter, M. and Herper, H.C. and Grünebohm, A.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 55 (2022) - 2022 • 227
Impact of interstitial elements on the stacking fault energy of an equiatomic CoCrNi medium entropy alloy: theory and experiments
Moravcik, I. and Zelený, M. and Dlouhy, A. and Hadraba, H. and Moravcikova-Gouvea, L. and Papež, P. and Fikar, O. and Dlouhy, I. and Raabe, D. and Li, Z.
SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS. Volume: 23 (2022) - 2022 • 226
MEAM interatomic potentials of Ni, Re, and Ni-Re alloys for atomistic fracture simulations
Alam, M. and Lymperakis, L. and Groh, S. and Neugebauer, J.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 30 (2022) - 2021 • 225
Revealing atomic-scale vacancy-solute interaction in nickel
Morgado, F.F. and Katnagallu, S. and Freysoldt, C. and Klaes, B. and Vurpillot, F. and Neugebauer, J. and Raabe, D. and Neumeier, S. and Gault, B. and Stephenson, L.T.
SCRIPTA MATERIALIA. Volume: 203 (2021) - 2021 • 224
Theoretical investigation of the 70.5° mixed dislocations in body-centered cubic transition metals
Romaner, L. and Pradhan, T. and Kholtobina, A. and Drautz, R. and Mrovec, M.
ACTA MATERIALIA. Volume: 217 (2021) - 2021 • 223
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 • 222
Understanding creep of a single-crystalline Co-Al-W-Ta superalloy by studying the deformation mechanism, segregation tendency and stacking fault energy
Volz, N. and Xue, F. and Zenk, C.H. and Bezold, A. and Gabel, S. and Subramanyam, A.P.A. and Drautz, R. and Hammerschmidt, T. and Makineni, S.K. and Gault, B. and Göken, M. and Neumeier, S.
ACTA MATERIALIA. Volume: 214 (2021) - 2021 • 221
Magnetic crystalline-symmetry-protected axion electrodynamics and field-tunable unpinned Dirac cones in EuIn2As2
Riberolles, S.X.M. and Trevisan, T.V. and Kuthanazhi, B. and Heitmann, T.W. and Ye, F. and Johnston, D.C. and Bud’ko, S.L. and Ryan, D.H. and Canfield, P.C. and Kreyssig, A. and Vishwanath, A. and McQueeney, R.J. and Wang, L.-L. and Orth, P.P. and Ueland, B.G.
NATURE COMMUNICATIONS. Volume: 12 (2021) - 2021 • 220
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 • 219
Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations
Yoo, S.-H. and Lymperakis, L. and Neugebauer, J.
PHYSICAL REVIEW MATERIALS. Volume: 5 (2021) - 2021 • 218
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 • 217
Finite temperature fluctuation-induced order and responses in magnetic topological insulators
Scholten, M. and Facio, J.I. and Ray, R. and Eremin, I.M. and van den Brink, J. and Nogueira, F.S.
PHYSICAL REVIEW RESEARCH. Volume: 3 (2021) - 2021 • 216
Influence of the particle size on selective 2-propanol gas-phase oxidation over Co3O4 nanospheres
Falk, T. and Anke, S. and Hajiyani, H. and Saddeler, S. and Schulz, S. and Pentcheva, R. and Peng, B. and Muhler, M.
CATALYSIS SCIENCE AND TECHNOLOGY. Volume: 11 (2021) - 2021 • 215
A study on the influence of ligand variation on formamidinate complexes of yttrium: New precursors for atomic layer deposition of yttrium oxide
Beer, S.M.J. and Boysen, N. and Muriqi, A. and Zanders, D. and Berning, T. and Rogalla, D. and Bock, C. and Nolan, M. and Devi, A.
DALTON TRANSACTIONS. Volume: 50 (2021) - 2021 • 214
Insights into lithium manganese oxide-water interfaces using machine learning potentials
Eckhoff, M. and Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 155 (2021) - 2021 • 213
High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions
Eckhoff, M. and Behler, J.
NPJ COMPUTATIONAL MATERIALS. Volume: 7 (2021) - 2021 • 212
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 • 211
Influence of the Lattice Structure of Copper Surfaces on Ammonia Dimer Formation
Srivastava, P. and Miller, D.P. and Morgenstern, K.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 125 (2021) - 2021 • 210
Tight-binding bond parameters for dimers across the periodic table from density-functional theory
Jenke, J. and Ladines, A.N. and Hammerschmidt, T. and Pettifor, D.G. and Drautz, R.
PHYSICAL REVIEW MATERIALS. Volume: 5 (2021) - 2021 • 209
A bioinspired oxoiron(iv) motif supported on a N2S2macrocyclic ligand
Deutscher, J. and Gerschel, P. and Warm, K. and Kuhlmann, U. and Mebs, S. and Haumann, M. and Dau, H. and Hildebrandt, P. and Apfel, U.-P. and Ray, K.
CHEMICAL COMMUNICATIONS. Volume: 57 (2021) - 2021 • 208
Mo-doped ZnV2O6/reduced graphene oxide photoanodes for solar hydrogen production
Sameie, H. and Alvani, A.A.S. and Mei, B.T. and Salimi, R. and Poelman, D. and Rosei, F.
ELECTROCHIMICA ACTA. Volume: 382 (2021) - 2021 • 207
Bayesian Optimization of High-Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction**
Pedersen, J.K. and Clausen, C.M. and Krysiak, O.A. and Xiao, B. and Batchelor, T.A.A. and Löffler, T. and Mints, V.A. and Banko, L. and Arenz, M. and Savan, A. and Schuhmann, W. and Ludwig, Al. and Rossmeisl, J.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 60 (2021) - 2021 • 206
Impact of Water Coadsorption on the Electrode Potential of H-Pt(1 1 1)-Liquid Water Interfaces
Surendralal, S. and Todorova, M. and Neugebauer, J.
PHYSICAL REVIEW LETTERS. Volume: 126 (2021) - 2021 • 205
Cobalt Metal ALD: Understanding the Mechanism and Role of Zinc Alkyl Precursors as Reductants for Low-Resistivity Co Thin Films
Zanders, D. and Liu, J. and Obenlüneschloß, J. and Bock, C. and Rogalla, D. and Mai, L. and Nolan, M. and Barry, S.T. and Devi, A.
CHEMISTRY OF MATERIALS. Volume: (2021) - 2021 • 204
Rational Development of Guanidinate and Amidinate Based Cerium and Ytterbium Complexes as Atomic Layer Deposition Precursors: Synthesis, Modeling, and Application
Kaur, P. and Mai, L. and Muriqi, A. and Zanders, D. and Ghiyasi, R. and Safdar, M. and Boysen, N. and Winter, M. and Nolan, M. and Karppinen, M. and Devi, A.
CHEMISTRY - A EUROPEAN JOURNAL. Volume: 27 (2021) - 2021 • 203
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 • 202
Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach
Deißenbeck, F. and Freysoldt, C. and Todorova, M. and Neugebauer, J. and Wippermann, S.
PHYSICAL REVIEW LETTERS. Volume: 126 (2021) - 2021 • 201
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 • 200
Elastic properties of single crystal Bi12SiO20 as a function of pressure and temperature and acoustic attenuation effects in Bi12 MO20 (M = Si, Ge and Ti)
Haussühl, E. and Reichmann, H.J. and Schreuer, J. and Friedrich, A. and Hirschle, C. and Bayarjargal, L. and Winkler, B. and Alencar, I. and Wiehl, L. and Ganschow, S.
MATERIALS RESEARCH EXPRESS. Volume: 7 (2020) - 2020 • 199
Prismatic Slip in Magnesium
Stricker, M. and Curtin, W.A.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 124 (2020) - 2020 • 198
Thermodynamic modelling of the Ni–Zr system
Jana, A. and Sridar, S. and Fries, S.G. and Hammerschmidt, T. and Kumar, K.C.H.
INTERMETALLICS. Volume: 116 (2020) - 2020 • 197
Machine learning for metallurgy II. A neural-network potential for magnesium
Stricker, M. and Yin, B. and Mak, E. and Curtin, W.A.
PHYSICAL REVIEW MATERIALS. Volume: 4 (2020) - 2020 • 196
An experimentally validated neural-network potential energy surface for H-atom on free-standing graphene in full dimensionality
Wille, S. and Jiang, H. and Bünermann, O. and Wodtke, A.M. and Behler, J. and Kandratsenka, A.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 22 (2020) - 2020 • 195
Generalized dipole correction for charged surfaces in the repeated-slab approach
Freysoldt, C. and Mishra, A. and Ashton, M. and Neugebauer, J.
PHYSICAL REVIEW B. Volume: 102 (2020) - 2020 • 194
Role of magnetic ordering for the design of quinary TWIP-TRIP high entropy alloys
Wu, X. and Li, Z. and Rao, Z. and Ikeda, Y. and Dutta, B. and Körmann, F. and Neugebauer, J. and Raabe, D.
PHYSICAL REVIEW MATERIALS. Volume: 4 (2020) - 2020 • 193
Structural stability of Co–V intermetallic phases and thermodynamic description of the Co–V system
Wang, P. and Hammerschmidt, T. and Kattner, U.R. and Olson, G.B.
CALPHAD: COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. Volume: 68 (2020) - 2020 • 192
Effects of Mo on the mechanical behavior of γ/γʹ-strengthened Co-Ti-based alloys
Im, H.J. and Lee, S. and Choi, W.S. and Makineni, S.K. and Raabe, D. and Ko, W.-S. and Choi, P.-P.
ACTA MATERIALIA. Volume: 197 (2020) - 2020 • 191
Properties of α-Brass Nanoparticles. 1. Neural Network Potential Energy Surface
Weinreich, J. and Römer, A. and Paleico, M.L. and Behler, J.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 124 (2020) - 2020 • 190
Can small polyaromatics describe their larger counterparts for local reactions? A computational study on the H-abstraction reaction by an H-atom from polyaromatics
Yonder, Ö. and Schmitz, G. and Hättig, C. and Schmid, R. and Debiagi, P. and Hasse, C. and Locaspi, A. and Faravelli, T.
JOURNAL OF PHYSICAL CHEMISTRY A. Volume: 124 (2020) - 2020 • 189
Insights into Water Permeation through hBN Nanocapillaries by Ab Initio Machine Learning Molecular Dynamics Simulations
Ghorbanfekr, H. and Behler, J. and Peeters, F.M.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 11 (2020) - 2020 • 188
Microscopic model for the stacking-fault potential and the exciton wave function in GaAs
Durnev, M.V. and Glazov, M.M. and Linpeng, X. and Viitaniemi, M.L.K. and Matthews, B. and Spurgeon, S.R. and Sushko, P.V. and Wieck, A.D. and Ludwig, Ar. and Fu, K.-M.C.
PHYSICAL REVIEW B. Volume: 101 (2020) - 2020 • 187
Atomic scale configuration of planar defects in the Nb-rich C14 Laves phase NbFe2
Šlapáková, M. and Zendegani, A. and Liebscher, C.H. and Hickel, T. and Neugebauer, J. and Hammerschmidt, T. and Ormeci, A. and Grin, J. and Dehm, G. and Kumar, K.S. and Stein, F.
ACTA MATERIALIA. Volume: 183 (2020) - 2020 • 186
Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism
Hegde, O. and Grabowski, M. and Zhang, X. and Waseda, O. and Hickel, T. and Freysoldt, C. and Neugebauer, J.
PHYSICAL REVIEW B. Volume: 102 (2020) - 2020 • 185
Deactivating deformation twinning in medium-entropy CrCoNi with small additions of aluminum and titanium
Slone, C.E. and LaRosa, C.R. and Zenk, C.H. and George, E.P. and Ghazisaeidi, M. and Mills, M.J.
SCRIPTA MATERIALIA. Volume: 178 (2020) - 2020 • 184
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 • 183
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 • 182
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 • 181
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 • 180
Anchoring of palladium nanoparticles on N-doped mesoporous carbon
Warczinski, L. and Hu, B. and Eckhard, T. and Peng, B. and Muhler, M. and Hättig, C.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 22 (2020) - 2020 • 179
Performance and Cost Assessment of Machine Learning Interatomic Potentials
Zuo, Y. and Chen, C. and Li, X. and Deng, Z. and Chen, Y. and Behler, J. and Csányi, G. and Shapeev, A.V. and Thompson, A.P. and Wood, M.A. and Ong, S.P.
JOURNAL OF PHYSICAL CHEMISTRY A. Volume: 124 (2020) - 2020 • 178
Amorphization-governed elasto-plastic deformation under nanoindentation in cubic (3C) silicon carbide
Zhao, L. and Alam, M. and Zhang, J. and Janisch, R. and Hartmaier, A.
CERAMICS INTERNATIONAL. Volume: 46 (2020) - 2020 • 177
Trends in elastic properties of Ti-Ta alloys from first-principles calculations
Chakraborty, T. and Rogal, J.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 33 (2020) - 2020 • 176
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions
Shao, Y. and Hellström, M. and Yllö, A. and Mindemark, J. and Hermansson, K. and Behler, J. and Zhang, C.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 22 (2020) - 2020 • 175
Phase diagram of grain boundary facet and line junctions in silicon
Alam, M. and Lymperakis, L. and Neugebauer, J.
PHYSICAL REVIEW MATERIALS. Volume: 4 (2020) - 2019 • 174
Transferability of interatomic potentials for molybdenum and silicon
Lysogorskiy, Y. and Hammerschmidt, T. and Janssen, J. and Neugebauer, J. and Drautz, R.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 27 (2019) - 2019 • 173
Oxygen-mediated deformation and grain refinement in Cu-Fe nanocrystalline alloys
Guo, J. and Duarte, M.J. and Zhang, Y. and Bachmaier, A. and Gammer, C. and Dehm, G. and Pippan, R. and Zhang, Z.
ACTA MATERIALIA. Volume: 166 (2019) - 2019 • 172
The 2019 materials by design roadmap
Alberi, K. and Nardelli, M.B. and Zakutayev, A. and Mitas, L. and Curtarolo, S. and Jain, A. and Fornari, M. and Marzari, N. and Takeuchi, I. and Green, M.L. and Kanatzidis, M. and Toney, M.F. and Butenko, S. and Meredig, B. and Lany, S. and Kattner, U. and Davydov, A. and Toberer, E.S. and Stevanovic, V. and Walsh, A. and Park, N.-G. and Aspuru-Guzik, A. and Tabor, D.P. and Nelson, J. and Murphy, J. and Setlur, A. and Gregoire, J. and Li, H. and Xiao, R. and Ludwig, Al. and Martin, L.W. and Rappe, A.M. and Wei, S.-H. and Perkins, J.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 52 (2019) - 2019 • 171
One-dimensional vs. two-dimensional proton transport processes at solid-liquid zinc-oxide-water interfaces
Hellström, M. and Quaranta, V. and Behler, J.
CHEMICAL SCIENCE. Volume: 10 (2019) - 2019 • 170
Shape-preserving machining produces gradient nanolaminate medium entropy alloys with high strain hardening capability
Guo, W. and Pei, Z. and Sang, X. and Poplawsky, J.D. and Bruschi, S. and Qu, J. and Raabe, D. and Bei, H.
ACTA MATERIALIA. Volume: 170 (2019) - 2019 • 169
Role of hole confinement in the recombination properties of InGaN quantum structures
Anikeeva, M. and Albrecht, M. and Mahler, F. and Tomm, J.W. and Lymperakis, L. and Chèze, C. and Calarco, R. and Neugebauer, J. and Schulz, T.
SCIENTIFIC REPORTS. Volume: 9 (2019) - 2019 • 168
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 • 167
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 • 166
Selective 2-Propanol Oxidation over Unsupported Co3O4 Spinel Nanoparticles: Mechanistic Insights into Aerobic Oxidation of Alcohols
Anke, S. and Bendt, G. and Sinev, I. and Hajiyani, H. and Antoni, H. and Zegkinoglou, I. and Jeon, H. and Pentcheva, R. and Roldan Cuenya, B. and Schulz, S. and Muhler, M.
ACS CATALYSIS. Volume: 9 (2019) - 2019 • 165
Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons
Freysoldt, C. and Merz, P. and Schmidt, M. and Mohitkar, S. and Felser, C. and Neugebauer, J. and Jansen, M.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 58 (2019) - 2019 • 164
Electron-phonon coupling and superconductivity-induced distortion of the phonon lineshape in V3Si
Sauer, A. and Zocco, D.A. and Said, A.H. and Heid, R. and Böhmer, A. and Weber, F.
PHYSICAL REVIEW B. Volume: 99 (2019) - 2019 • 163
Thermodynamic assessment of the Co-Ta system
Wang, P. and Koßmann, J. and Kattner, U.R. and Palumbo, M. and Hammerschmidt, T. and Olson, G.B.
CALPHAD: COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. Volume: 64 (2019) - 2019 • 162
Elemental site occupancy in the L12 A3B ordered intermetallic phase in Co-based superalloys and its influence on the microstructure
Pandey, P. and Makineni, S.K. and Samanta, A. and Sharma, A. and Das, S.M. and Nithin, B. and Srivastava, C. and Singh, A.K. and Raabe, D. and Gault, B. and Chattopadhyay, K.
ACTA MATERIALIA. Volume: 163 (2019) - 2019 • 161
Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support
Yoo, S.-H. and Siemer, N. and Todorova, M. and Marx, D. and Neugebauer, J.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 123 (2019) - 2019 • 160
Ab initio thermodynamics of liquid and solid water
Cheng, B. and Engel, E.A. and Behler, J. and Dellago, C. and Ceriotti, M.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. Volume: 116 (2019) - 2019 • 159
An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al
Bigdeli, S. and Zhu, L.-F. and Glensk, A. and Grabowski, B. and Lindahl, B. and Hickel, T. and Selleby, M.
CALPHAD: COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. Volume: 65 (2019) - 2019 • 158
Density functional theory calculations of iron - vanadium carbide interfaces and the effect of hydrogen
Echeverri Restrepo, S. and Di Stefano, D. and Mrovec, M. and Paxton, A.T.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY. Volume: (2019) - 2019 • 157
Tuning the magnetic anisotropy of niptmnga by substitution and epitaxial strain
Herper, H.C. and Grunebohm, A.
IEEE TRANSACTIONS ON MAGNETICS. Volume: 55 (2019) - 2019 • 156
Imaging individual solute atoms at crystalline imperfections in metals
Katnagallu, S. and Stephenson, L.T. and Mouton, I. and Freysoldt, C. and Subramanyam, A.P.A. and Jenke, J. and Ladines, A.N. and Neumeier, S. and Hammerschmidt, T. and Drautz, R. and Neugebauer, J. and Vurpillot, F. and Raabe, D. and Gault, B.
NEW JOURNAL OF PHYSICS. Volume: 21 (2019) - 2019 • 155
Engineering atomic-level complexity in high-entropy and complex concentrated alloys
Oh, H.S. and Kim, S.J. and Odbadrakh, K. and Ryu, W.H. and Yoon, K.N. and Mu, S. and Körmann, F. and Ikeda, Y. and Tasan, C.C. and Raabe, D. and Egami, T. and Park, E.S.
NATURE COMMUNICATIONS. Volume: 10 (2019) - 2019 • 154
New Insights into the Catalytic Activity of Cobalt Orthophosphate Co3(PO4)2 from Charge Density Analysis
Keil, H. and Hellström, M. and Stückl, C. and Herbst-Irmer, R. and Behler, J. and Stalke, D.
CHEMISTRY - A EUROPEAN JOURNAL. Volume: 25 (2019) - 2019 • 153
Comparing pore structure models of nanoporous carbons obtained from small angle X-ray scattering and gas adsorption
Prehal, C. and Grätz, S. and Krüner, B. and Thommes, M. and Borchardt, L. and Presser, V. and Paris, O.
CARBON. Volume: 152 (2019) - 2018 • 152
Tetragonal fcc-Fe induced by κ -carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory
Liebscher, C.H. and Yao, M. and Dey, P. and Lipińska-Chwalek, M. and Berkels, B. and Gault, B. and Hickel, T. and Herbig, M. and Mayer, J. and Neugebauer, J. and Raabe, D. and Dehm, G. and Scheu, C.
PHYSICAL REVIEW MATERIALS. Volume: 2 (2018) - 2018 • 151
Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations
Hellström, M. and Ceriotti, M. and Behler, J.
JOURNAL OF PHYSICAL CHEMISTRY B. Volume: 122 (2018) - 2018 • 150
Grain boundaries in bcc-Fe: A density-functional theory and tight-binding study
Wang, J. and Madsen, G.K.H. and Drautz, R.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 26 (2018) - 2018 • 149
Local dynamics of copper active sites in zeolite catalysts for selective catalytic reduction of NOx with NH3
Chen, P. and Khetan, A. and Jabłońska, M. and Simböck, J. and Muhler, M. and Palkovits, R. and Pitsch, H. and Simon, U.
APPLIED CATALYSIS B: ENVIRONMENTAL. Volume: 237 (2018) - 2018 • 148
Selective Solvent-Induced Stabilization of Polar Oxide Surfaces in an Electrochemical Environment
Yoo, S.-H. and Todorova, M. and Neugebauer, J.
PHYSICAL REVIEW LETTERS. Volume: 120 (2018) - 2018 • 147
Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(10 1 0) interface from a high-dimensional neural network potential
Quaranta, V. and Hellström, M. and Behler, J. and Kullgren, J. and Mitev, P.D. and Hermansson, K.
JOURNAL OF CHEMICAL PHYSICS. Volume: 148 (2018) - 2018 • 146
Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au(110) surface at the molecular scale
Geada, I.L. and Petit, I. and Sulpizi, M. and Tielens, F.
SURFACE SCIENCE. Volume: 677 (2018) - 2018 • 145
Fracture ab initio: A force-based scaling law for atomistically informed continuum models
Möller, J.J. and Bitzek, E. and Janisch, R. and Ul Hassan, H. and Hartmaier, A.
JOURNAL OF MATERIALS RESEARCH. Volume: 33 (2018) - 2018 • 144
First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion
Surendralal, S. and Todorova, M. and Finnis, M.W. and Neugebauer, J.
PHYSICAL REVIEW LETTERS. Volume: 120 (2018) - 2018 • 143
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 • 142
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 • 141
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 • 140
Correlative plasma-surface model for metastable Cr-Al-N: Frenkel pair formation and influence of the stress state on the elastic properties
Music, D. and Banko, L. and Ruess, H. and Engels, M. and Hecimovic, A. and Grochla, D. and Rogalla, D. and Brögelmann, T. and Ludwig, Al. and Von Keudell, A. and Bobzin, K. and Schneider, J.M.
JOURNAL OF APPLIED PHYSICS. Volume: 121 (2017) - 2017 • 139
Growth and characterization of BaZnGa
Jo, N.H. and Lin, Q. and Nguyen, M.C. and Kaluarachchi, U.S. and Meier, W.R. and Manni, S. and Downing, S.S. and Böhmer, A.E. and Kong, T. and Sun, Y. and Taufour, V. and Wang, C.-Z. and Ho, K.-M. and Bud’ko, S.L. and Canfield, P.C.
PHILOSOPHICAL MAGAZINE. Volume: 97 (2017) - 2017 • 138
The shear instability energy: A new parameter for materials design?
Kanani, M. and Hartmaier, A. and Janisch, R.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 25 (2017) - 2017 • 137
Experimental and Theoretical Understanding of Nitrogen-Doping-Induced Strong Metal-Support Interactions in Pd/TiO2 Catalysts for Nitrobenzene Hydrogenation
Chen, P. and Khetan, A. and Yang, F. and Migunov, V. and Weide, P. and Stürmer, S.P. and Guo, P. and Kähler, K. and Xia, W. and Mayer, J. and Pitsch, H. and Simon, U. and Muhler, M.
ACS CATALYSIS. Volume: 7 (2017) - 2017 • 136
Electronic and molecular structure relations in diiron compounds mimicking the [FeFe]-hydrogenase active site studied by X-ray spectroscopy and quantum chemistry
Kositzki, R. and Mebs, S. and Schüth, N. and Leidel, N. and Schwartz, L. and Karnahl, M. and Wittkamp, F. and Daunke, D. and Grohmann, A. and Apfel, U.-P. and Gloaguen, F. and Ott, S. and Haumann, M.
DALTON TRANSACTIONS. Volume: 46 (2017) - 2017 • 135
The Influence of Water on the Performance of Molybdenum Carbide Catalysts in Hydrodeoxygenation Reactions: A Combined Theoretical and Experimental Study
Engelhardt, J. and Lyu, P. and Nachtigall, P. and Schüth, F. and García, Á.M.
CHEMCATCHEM. Volume: 9 (2017) - 2017 • 134
Proton-Transfer Mechanisms at the Water-ZnO Interface: The Role of Presolvation
Quaranta, V. and Hellström, M. and Behler, J.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 8 (2017) - 2017 • 133
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
Behler, J.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 56 (2017) - 2017 • 132
Bridging Hydride at Reduced H-Cluster Species in [FeFe]-Hydrogenases Revealed by Infrared Spectroscopy, Isotope Editing, and Quantum Chemistry
Mebs, S. and Senger, M. and Duan, J. and Wittkamp, F. and Apfel, U.-P. and Happe, T. and Winkler, M. and Stripp, S.T. and Haumann, M.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 139 (2017) - 2017 • 131
Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation
Naujoks, D. and Eggeler, Y.M. and Hallensleben, P. and Frenzel, J. and Fries, S.G. and Palumbo, M. and Koßmann, J. and Hammerschmidt, T. and Pfetzing-Micklich, J. and Eggeler, G. and Spiecker, E. and Drautz, R. and Ludwig, Al.
ACTA MATERIALIA. Volume: 138 (2017) - 2017 • 130
Self-Diffusion of Surface Defects at Copper-Water Interfaces
Kondati Natarajan, S. and Behler, J.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 121 (2017) - 2017 • 129
Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles
Meena, S.K. and Goldmann, C. and Nassoko, D. and Seydou, M. and Marchandier, T. and Moldovan, S. and Ersen, O. and Ribot, F. and Chanéac, C. and Sanchez, C. and Portehault, D. and Tielens, F. and Sulpizi, M.
ACS NANO. Volume: 11 (2017) - 2017 • 128
Modelling of grain boundary dynamics using amplitude equations
Hüter, C. and Neugebauer, J. and Boussinot, G. and Svendsen, B. and Prahl, U. and Spatschek, R.
CONTINUUM MECHANICS AND THERMODYNAMICS. Volume: 29 (2017) - 2017 • 127
Crystal structures of Fe4C vs. Fe4N analysed by DFT calculations: Fcc-based interstitial superstructures explored
Leineweber, A. and Hickel, T. and Azimi-Manavi, B. and Maisel, S.B.
ACTA MATERIALIA. Volume: 140 (2017) - 2017 • 126
Oxygen activity and peroxide formation as charge compensation mechanisms in Li2MnO3
Marusczyk, A. and Albina, J.-M. and Hammerschmidt, T. and Drautz, R. and Eckl, T. and Henkelman, G.
JOURNAL OF MATERIALS CHEMISTRY A. Volume: 5 (2017) - 2017 • 125
Spinel-Structured ZnCr2O4 with Excess Zn Is the Active ZnO/Cr2O3 Catalyst for High-Temperature Methanol Synthesis
Song, H. and Laudenschleger, D. and Carey, J.J. and Ruland, H. and Nolan, M. and Muhler, M.
ACS CATALYSIS. Volume: 7 (2017) - 2017 • 124
Operando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts
Zegkinoglou, I. and Zendegani, A. and Sinev, I. and Kunze, S. and Mistry, H. and Jeon, H.S. and Zhao, J. and Hu, M.Y. and Alp, E.E. and Piontek, S. and Smialkowski, M. and Apfel, U.-P. and Körmann, F. and Neugebauer, J. and Hickel, T. and Roldan Cuenya, B.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 139 (2017) - 2016 • 123
Three-Parameter Crystal-Structure Prediction for sp-d-Valent Compounds
Bialon, A.F. and Hammerschmidt, T. and Drautz, R.
CHEMISTRY OF MATERIALS. Volume: 28 (2016) - 2016 • 122
Combined atom probe tomography and density functional theory investigation of the Al off-stoichiometry of κ-carbides in an austenitic Fe-Mn-Al-C low density steel
Yao, M.J. and Dey, P. and Seol, J.-B. and Choi, P. and Herbig, M. and Marceau, R.K.W. and Hickel, T. and Neugebauer, J. and Raabe, D.
ACTA MATERIALIA. Volume: 106 (2016) - 2016 • 121
Concentration-Dependent Proton Transfer Mechanisms in Aqueous NaOH Solutions: From Acceptor-Driven to Donor-Driven and Back
Hellström, M. and Behler, J.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 7 (2016) - 2016 • 120
Atomistically informed extended Gibbs energy description for phase-field simulation of tempering of martensitic steel
Shchyglo, O. and Hammerschmidt, T. and Čak, M. and Drautz, R. and Steinbach, I.
MATERIALS. Volume: 9 (2016) - 2016 • 119
(Nbx, Zr1-x)4AlC3 MAX Phase Solid Solutions: Processing, Mechanical Properties, and Density Functional Theory Calculations
Lapauw, T. and Tytko, D. and Vanmeensel, K. and Huang, S. and Choi, P.-P. and Raabe, D. and Caspi, E.N. and Ozeri, O. and To Baben, M. and Schneider, J.M. and Lambrinou, K. and Vleugels, J.
INORGANIC CHEMISTRY. Volume: 55 (2016) - 2016 • 118
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 • 117
Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires
Nematollahi, Gh.A. and Grabowski, B. and Raabe, D. and Neugebauer, J.
ACTA MATERIALIA. Volume: 111 (2016) - 2016 • 116
Influence of magnetic excitations on the phase stability of metals and steels
Körmann, F. and Hickel, T. and Neugebauer, J.
CURRENT OPINION IN SOLID STATE AND MATERIALS SCIENCE. Volume: 20 (2016) - 2016 • 115
Importance of inclusion of the effect of s electrons into bond-order potentials for transition bcc metals with d-band mediated bonding
Lin, Y.-S. and Mrovec, M. and Vitek, V.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 24 (2016) - 2016 • 114
High order path integrals made easy
Kapil, V. and Behler, J. and Ceriotti, M.
JOURNAL OF CHEMICAL PHYSICS. Volume: 145 (2016) - 2016 • 113
Incomplete Bilayer Termination of the Ice (0001) Surface
Bockstedte, M. and Michl, A. and Kolb, M. and Mehlhorn, M. and Morgenstern, K.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 120 (2016) - 2016 • 112
Enhancement of the Superconducting Gap by Nesting in CaKFe4As4: A New High Temperature Superconductor
Mou, D. and Kong, T. and Meier, W.R. and Lochner, F. and Wang, L.-L. and Lin, Q. and Wu, Y. and Bud'Ko, S.L. and Eremin, I. and Johnson, D.D. and Canfield, P.C. and Kaminski, A.
PHYSICAL REVIEW LETTERS. Volume: 117 (2016) - 2016 • 111
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 • 110
Interface effects on the magnetic properties of layered Ni2MnGa/Ni2MnSn alloys: A first-principles investigation
Dutta, B. and Opahle, I. and Hickel, T.
FUNCTIONAL MATERIALS LETTERS. Volume: 9 (2016) - 2016 • 109
Making the hydrogen evolution reaction in polymer electrolyte membrane electrolysers even faster
Tymoczko, J. and Calle-Vallejo, F. and Schuhmann, W. and Bandarenka, A.S.
NATURE COMMUNICATIONS. Volume: 7 (2016) - 2016 • 108
Dioxygen binding to Fe-MOF-74: Microscopic insights from periodic QM/MM calculations
Moeljadi, A.M.P. and Schmid, R. and Hirao, H.
CANADIAN JOURNAL OF CHEMISTRY. Volume: 94 (2016) - 2016 • 107
Adsorption of Helium Atoms on Two-Dimensional Substrates
Burganova, R. and Lysogorskiy, Y. and Nedopekin, O. and Tayurskii, D.
JOURNAL OF LOW TEMPERATURE PHYSICS. Volume: 185 (2016) - 2016 • 106
Stepwise isotope editing of [FeFe]-hydrogenases exposes cofactor dynamics
Senger, M. and Mebs, S. and Duan, J. and Wittkamp, F. and Apfel, U.-P. and Heberle, J. and Haumann, M. and Stripp, S.T.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. Volume: 113 (2016) - 2016 • 105
Strong correlations, strong coupling, and s -wave superconductivity in hole-doped BaFe2As2 single crystals
Hardy, F. and Böhmer, A.E. and De'Medici, L. and Capone, M. and Giovannetti, G. and Eder, R. and Wang, L. and He, M. and Wolf, T. and Schweiss, P. and Heid, R. and Herbig, A. and Adelmann, P. and Fisher, R.A. and Meingast, C.
PHYSICAL REVIEW B. Volume: 94 (2016) - 2016 • 104
Complexity analysis of simulations with analytic bond-order potentials
Teijeiro, C. and Hammerschmidt, T. and Seiser, B. and Drautz, R. and Sutmann, G.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 24 (2016) - 2016 • 103
Lattice Distortions in the FeCoNiCrMn High Entropy Alloy Studied by Theory and Experiment
Oh, H. S. and Ma, D. and Leyson, G. P. and Grabowski, B. and Park, E. S. and Kormann, F. and Raabe, D.
ENTROPY. Volume: 18 (2016) - 2016 • 102
The role of metastable LPSO building block clusters in phase transformations of an Mg-Y-Zn alloy
Kim, J.-K. and Ko, W.-S. and Sandlöbes, S. and Heidelmann, M. and Grabowski, B. and Raabe, D.
ACTA MATERIALIA. Volume: 112 (2016) - 2016 • 101
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) - 2016 • 100
First principles characterisation of brittle transgranular fracture of titanium hydrides
Olsson, P.A.T. and Mrovec, M. and Kroon, M.
ACTA MATERIALIA. Volume: 118 (2016) - 2015 • 99
Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors
Calle-Vallejo, F. and Tymoczko, J. and Colic, V. and Vu, Q.H. and Pohl, M.D. and Morgenstern, K. and Loffreda, D. and Sautet, P. and Schuhmann, W. and Bandarenka, A.S.
SCIENCE. Volume: 350 (2015) - 2015 • 98
Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe
Campi, D. and Donadio, D. and Sosso, G.C. and Behler, J. and Bernasconi, M.
JOURNAL OF APPLIED PHYSICS. Volume: 117 (2015) - 2015 • 97
On the effect of alloy composition on martensite start temperatures and latent heats in Ni-Ti-based shape memory alloys
Frenzel, J. and Wieczorek, A. and Opahle, I. and Maaß, B. and Drautz, R. and Eggeler, G.
ACTA MATERIALIA. Volume: 90 (2015) - 2015 • 96
Complex Surface Diffusion Mechanisms of Cobalt Phthalocyanine Molecules on Ag(100)
Antczak, G. and Kamiński, W. and Sabik, A. and Zaum, C. and Morgenstern, K.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 137 (2015) - 2015 • 95
The Interaction of Formic Acid with Zinc Oxide: A Combined Experimental and Theoretical Study on Single Crystal and Powder Samples
Buchholz, M. and Li, Q. and Noei, H. and Nefedov, A. and Wang, Y. and Muhler, M. and Fink, K. and Wöll, C.
TOPICS IN CATALYSIS. Volume: 58 (2015) - 2015 • 94
Interplanar potential for tension-shear coupling at grain boundaries derived from ab initio calculations
Pang, X.Y. and Janisch, R. and Hartmaier, A.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 24 (2015) - 2015 • 93
Structural stability and Lewis acidity of tetravalent Ti, Sn, or Zr-linked interlayer-expanded zeolite COE-4: A DFT study
Li, H. and Wang, J. and Zhou, D. and Tian, D. and Shi, C. and Müller, U. and Feyen, M. and Gies, H. and Xiao, F.-S. and De Vos, D. and Yokoi, T. and Bao, X. and Zhang, W.
MICROPOROUS AND MESOPOROUS MATERIALS. Volume: 218 (2015) - 2015 • 92
Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L12 -Co3 Al
Koßmann, J. and Hammerschmidt, T. and Maisel, S. and Müller, S. and Drautz, R.
INTERMETALLICS. Volume: 64 (2015) - 2015 • 91
Multiferroic grain boundaries in oxygen-deficient ferroelectric lead titanate
Shimada, T. and Wang, J. and Ueda, T. and Uratani, Y. and Arisue, K. and Mrovec, M. and Elsä Sser, C. and Kitamura, T.
NANO LETTERS. Volume: 15 (2015) - 2015 • 90
Evaluation of the Electrochemical Stability of Model Cu-Pt(111) Near-Surface Alloy Catalysts
Tymoczko, J. and Calle-Vallejo, F. and Čolić, V. and Schuhmann, W. and Bandarenka, A.S.
ELECTROCHIMICA ACTA. Volume: 179 (2015) - 2015 • 89
Consecutive mechanism in the diffusion of D2 O on a NaCl(100) bilayer
Heidorn, S.-C. and Bertram, C. and Cabrera-Sanfelix, P. and Morgenstern, K.
ACS NANO. Volume: 9 (2015) - 2015 • 88
Element-resolved thermodynamics of magnetocaloric lafe13-xsix
Gruner, M.E. and Keune, W. and Roldan Cuenya, B. and Weis, C. and Landers, J. and Makarov, S.I. and Klar, D. and Hu, M.Y. and Alp, E.E. and Zhao, J. and Krautz, M. and Gutfleisch, O. and Wende, H.
PHYSICAL REVIEW LETTERS. Volume: 114 (2015) - 2015 • 87
Structural stability of Fe-based topologically close-packed phases
Ladines, A.N. and Hammerschmidt, T. and Drautz, R.
INTERMETALLICS. Volume: 59 (2015) - 2015 • 86
Understanding anharmonicity in fcc materials: From its origin to ab initio strategies beyond the quasiharmonic approximation
Glensk, A. and Grabowski, B. and Hickel, T. and Neugebauer, J.
PHYSICAL REVIEW LETTERS. Volume: 114 (2015) - 2015 • 85
Martensitic transformation between competing phases in Ti-Ta alloys: A solid-state nudged elastic band study
Chakraborty, T. and Rogal, J. and Drautz, R.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 27 (2015) - 2015 • 84
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 • 83
First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel
Di Stefano, D. and Mrovec, M. and Elsässer, C.
ACTA MATERIALIA. Volume: 98 (2015) - 2015 • 82
Detection of Cu2Zn5SnSe8 and Cu2Zn6SnSe9 phases in co-evaporated Cu2ZnSnSe4 thin-films
Schwarz, T. and Marques, M.A.L. and Botti, S. and Mousel, M. and Redinger, A. and Siebentritt, S. and Cojocaru-Mirédin, O. and Raabe, D. and Choi, P.-P.
APPLIED PHYSICS LETTERS. Volume: 107 (2015) - 2015 • 81
On the role of Re in the stress and temperature dependence of creep of Ni-base single crystal superalloys
Wollgramm, P. and Buck, H. and Neuking, K. and Parsa, A.B. and Schuwalow, S. and Rogal, J. and Drautz, R. and Eggeler, G.
MATERIALS SCIENCE AND ENGINEERING A. Volume: 628 (2015) - 2015 • 80
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) - 2015 • 79
On the reactions of cyclohexyl phenyl sulfide with water by means of density functional theory
Lysogorskiy, Yu.V. and Aminova, R.M. and Tayurskii, D.A.
AIP CONFERENCE PROCEEDINGS. Volume: 1702 (2015) - 2014 • 78
Particle size effects in the catalytic electroreduction of CO2 on Cu nanoparticles
Reske, R. and Mistry, H. and Behafarid, F. and Roldan Cuenya, B. and Strasser, P.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 136 (2014) - 2014 • 77
Multiple reentrant glass transitions in confined hard-sphere glasses
Mandal, S. and Lang, S. and Gross, M. and Oettel, M. and Raabe, D. and Franosch, T. and Varnik, F.
NATURE COMMUNICATIONS. Volume: 5 (2014) - 2014 • 76
Impact of Mn on the solution enthalpy of hydrogen in austenitic Fe-Mn alloys: A first-principles study
Von Appen, J. and Dronskowski, R. and Chakrabarty, A. and Hickel, T. and Spatschek, R. and Neugebauer, J.
JOURNAL OF COMPUTATIONAL CHEMISTRY. Volume: 35 (2014) - 2014 • 75
Interface properties in lamellar TiAl microstructures from density functional theory
Kanani, M. and Hartmaier, A. and Janisch, R.
INTERMETALLICS. Volume: 54 (2014) - 2014 • 74
A new method for development of bond-order potentials for transition bcc metals
Lin, Y.-S. and Mrovec, M. and Vitek, V.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 22 (2014) - 2014 • 73
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 • 72
Exceptional size-dependent activity enhancement in the electroreduction of CO2 over Au nanoparticles
Mistry, H. and Reske, R. and Zeng, Z. and Zhao, Z.-J. and Greeley, J. and Strasser, P. and Cuenya, B.R.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 136 (2014) - 2014 • 71
Framework stability and Brønsted acidity of isomorphously substituted interlayer-expanded zeolite COE-4: A density functional theory study
Li, H. and Zhou, D. and Tian, D. and Shi, C. and Müller, U. and Feyen, M. and Yilmaz, B. and Gies, H. and Xiao, F.-S. and De Vos, D. and Yokoi, T. and Tatsumi, T. and Bao, X. and Zhang, W.
CHEMPHYSCHEM. Volume: 15 (2014) - 2014 • 70
Ab Initio Predicted Impact of Pt on Phase Stabilities in Ni-Mn-Ga Heusler Alloys
Dutta, B. and Hickel, T. and Entel, P. and Neugebauer, J.
JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION. Volume: 35 (2014) - 2014 • 69
Redox potentials and acidity constants from density functional theory based molecular dynamics
Cheng, J. and Liu, X. and VandeVondele, J. and Sulpizi, M. and Sprik, M.
ACCOUNTS OF CHEMICAL RESEARCH. Volume: 47 (2014) - 2014 • 68
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 • 67
Optimizing the magnetocaloric effect in Ni-Mn-Sn by substitution: A first-principles study
Grünebohm, A. and Comtesse, D. and Hucht, A. and Gruner, M.E. and Maslovskaya, A. and Entel, P.
IEEE TRANSACTIONS ON MAGNETICS. Volume: 50 (2014) - 2014 • 66
Next generation interatomic potentials for condensed systems
Handley, C.M. and Behler, J.
EUROPEAN PHYSICAL JOURNAL B. Volume: 87 (2014) - 2014 • 65
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 • 64
Vacancy mobility and interaction with transition metal solutes in Ni
Schuwalow, S. and Rogal, J. and Drautz, R.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 26 (2014) - 2014 • 63
Molecular-Scale Imaging of Water Near Charged Surfaces
Mehlhorn, M. and Schnur, S. and Groß, A. and Morgenstern, K.
CHEMELECTROCHEM. Volume: 1 (2014) - 2013 • 62
Density functional theory simulation of liquid helium-4 in aerogel
Lysogorskiy, Y.V. and Tayurskii, D.A.
JETP LETTERS. Volume: 98 (2013) - 2013 • 61
Fast crystallization of the phase change compound GeTe by large-scale molecular dynamics simulations
Sosso, G.C. and Miceli, G. and Caravati, S. and Giberti, F. and Behler, J. and Bernasconi, M.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 4 (2013) - 2013 • 60
CO adsorption on a mixed-valence ruthenium metal-organic framework studied by UHV-FTIR spectroscopy and DFT calculations
Noei, H. and Kozachuk, O. and Amirjalayer, S. and Bureekaew, S. and Kauer, M. and Schmid, R. and Marler, B. and Muhler, M. and Fischer, R.A. and Wang, Y.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 117 (2013) - 2013 • 59
Thermodynamics of carbon solubility in ferrite and vacancy formation in cementite in strained pearlite
Nematollahi, G.A. and Von Pezold, J. and Neugebauer, J. and Raabe, D.
ACTA MATERIALIA. Volume: 61 (2013) - 2013 • 58
High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes
Hajiyani, H.R. and Preiss, U. and Drautz, R. and Hammerschmidt, T.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 21 (2013) - 2013 • 57
Adsorption of methanethiolate and atomic sulfur at the Cu(111) surface: A computational study
Seema, P. and Behler, J. and Marx, D.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 117 (2013) - 2013 • 56
Textural characterization of micro- and mesoporous carbons using combined gas adsorption and n -nonane preadsorption
Oschatz, M. and Borchardt, L. and Rico-Francés, S. and Rodríguez-Reinoso, F. and Kaskel, S. and Silvestre-Albero, J.
LANGMUIR. Volume: 29 (2013) - 2013 • 55
Ab Initio Based conformational study of the crystalline α-chitin
Petrov, M. and Lymperakis, L. and Friák, M. and Neugebauer, J.
BIOPOLYMERS. Volume: 99 (2013) - 2013 • 54
Odd and even Kondo effects from emergent localization in quantum point contacts
Iqbal, M.J. and Levy, R. and Koop, E.J. and Dekker, J.B. and De Jong, J.P. and Van Der Velde, J.H.M. and Reuter, D. and Wieck, A.D. and Aguado, R. and Meir, Y. and Van Der Wal, C.H.
NATURE. Volume: 501 (2013) - 2013 • 53
Density functional theory in materials science
Neugebauer, J. and Hickel, T.
WILEY INTERDISCIPLINARY REVIEWS: COMPUTATIONAL MOLECULAR SCIENCE. Volume: 3 (2013) - 2013 • 52
Electrochemical formation and surface characterisation of Cu2-x Te thin films with adjustable content of Cu
Huang, M. and Maljusch, A. and Calle-Vallejo, F. and Henry, J.B. and Koper, M.T.M. and Schuhmann, W. and Bandarenka, A.S.
RSC ADVANCES. Volume: 3 (2013) - 2013 • 51
Vibrational sum frequency generation spectroscopy of the water liquid-vapor interface from density functional theory-based molecular dynamics simulations
Sulpizi, M. and Salanne, M. and Sprik, M. and Gaigeot, M.-P.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 4 (2013) - 2013 • 50
Compositional trends and magnetic excitations in binary and ternary Fe-Pd-X magnetic shape memory alloys
Gruner, M.E. and Hamann, S. and Brunken, H. and Ludwig, Al. and Entel, P.
JOURNAL OF ALLOYS AND COMPOUNDS. Volume: 577 (2013) - 2013 • 49
Molecular understanding of reactivity and selectivity for methanol oxidation at the Au/TiO2 interface
Farnesicamellone, M. and Zhao, J. and Jin, L. and Wang, Y. and Muhler, M. and Marx, D.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 52 (2013) - 2013 • 48
Blocking growth by an electrically active subsurface layer: The effect of si as an antisurfactant in the growth of GaN
Markurt, T. and Lymperakis, L. and Neugebauer, J. and Drechsel, P. and Stauss, P. and Schulz, T. and Remmele, T. and Grillo, V. and Rotunno, E. and Albrecht, M.
PHYSICAL REVIEW LETTERS. Volume: 110 (2013) - 2013 • 47
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 • 46
Ab initio prediction of the critical thickness of a precipitate
Sampath, S. and Janisch, R.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 25 (2013) - 2013 • 45
Formation of carbon nanofilms on single crystal quartz
Samsonau, S.V. and Dzedzits, E. and Shvarkov, S.D. and Meinerzhagen, F. and Wieck, A.D. and Zaitsev, A.M.
SENSORS AND ACTUATORS, B: CHEMICAL. Volume: 186 (2013) - 2013 • 44
A Z′ = 6 crystal structure of (E)-N,N′-dicyclohexylacetamidine
Krasnopolski, M. and Seidel, R.W. and Goddard, R. and Breidung, J. and Winter, M.V. and Devi, A. and Fischer, R.A.
JOURNAL OF MOLECULAR STRUCTURE. Volume: 1031 (2013) - 2013 • 43
Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg-Y alloys
Pei, Z. and Zhu, L.-F. and Friák, M. and Sandlöbes, S. and Von Pezold, J. and Sheng, H.W. and Race, C.P. and Zaefferer, S. and Svendsen, B. and Raabe, D. and Neugebauer, J.
NEW JOURNAL OF PHYSICS. Volume: 15 (2013) - 2013 • 42
Experimental and theoretical investigation of molybdenum carbide and nitride as catalysts for ammonia decomposition
Zheng, W. and Cotter, T.P. and Kaghazchi, P. and Jacob, T. and Frank, B. and Schlichte, K. and Zhang, W. and Su, D.S. and Schüth, F. and Schlögl, R.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 135 (2013) - 2013 • 41
A density-functional theory-based neural network potential for water clusters including van der waals corrections
Morawietz, T. and Behler, J.
JOURNAL OF PHYSICAL CHEMISTRY A. Volume: 117 (2013) - 2013 • 40
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 • 39
Ab initio studying of topological insulator Bi2Se3 under the stress
Lysogorskiy, Y.V. and Kijamov, A.G. and Nedopekin, O.V. and Tayurskii, D.A.
JOURNAL OF PHYSICS: CONFERENCE SERIES. Volume: 394 (2012) - 2012 • 38
Domain structure in the tetragonal phase of BaTiO 3-From bulk to nanoparticles
Grnebohm, A. and Gruner, M.E. and Entel, P.
FERROELECTRICS. Volume: 426 (2012) - 2012 • 37
Structure-property relations and thermodynamic properties of monoclinic petalite, LiAlSi 4O 10
Haussühl, E. and Schreuer, J. and Winkler, B. and Haussühl, S. and Bayarjargal, L. and Milman, V.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 24 (2012) - 2012 • 36
The dangling-bond defect in amorphous silicon: Statistical random versus kinetically driven defect geometries
Freysoldt, C. and Pfanner, G. and Neugebauer, J.
JOURNAL OF NON-CRYSTALLINE SOLIDS. Volume: 358 (2012) - 2012 • 35
Theory-guided materials design of multi-phase Ti-Nb alloys with bone-matching elastic properties
Friák, M. and Counts, W.A. and Ma, D. and Sander, B. and Holec, D. and Raabe, D. and Neugebauer, J.
MATERIALS. Volume: 5 (2012) - 2012 • 34
A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes
Klaver, T.P.C. and Madsen, G.K.H. and Drautz, R.
INTERMETALLICS. Volume: 31 (2012) - 2012 • 33
Aqueous redox chemistry and the electronic band structure of liquid water
Adriaanse, C. and Cheng, J. and Chau, V. and Sulpizi, M. and Vandevondele, J. and Sprik, M.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 3 (2012) - 2012 • 32
Orbital directing effects in copper and zinc based paddle-wheel metal organic frameworks: The origin of flexibility
Bureekaew, S. and Amirjalayer, S. and Schmid, R.
JOURNAL OF MATERIALS CHEMISTRY. Volume: 22 (2012) - 2012 • 31
First-principles study of the influence of (110) strain on the ferroelectric trends of TiO 2
GrüNebohm, A. and Siewert, M. and Ederer, C. and Entel, P.
FERROELECTRICS. Volume: 429 (2012) - 2012 • 30
A flexible, plane-wave based multiband k ·p model
Marquardt, O. and Schulz, S. and Freysoldt, C. and Boeck, S. and Hickel, T. and O'Reilly, E.P. and Neugebauer, J.
OPTICAL AND QUANTUM ELECTRONICS. Volume: 44 (2012) - 2012 • 29
Advancing density functional theory to finite temperatures: Methods and applications in steel design
Hickel, T. and Grabowski, B. and Körmann, F. and Neugebauer, J.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 24 (2012) - 2012 • 28
Ab initio-based prediction of phase diagrams: Application to magnetic shape memory alloys
Hickel, T. and Uijttewaal, M. and Al-Zubi, A. and Dutta, B. and Grabowski, B. and Neugebauer, J.
ADVANCED ENGINEERING MATERIALS. Volume: 14 (2012) - 2012 • 27
Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg-Si system
Schick, M. and Hallstedt, B. and Glensk, A. and Grabowski, B. and Hickel, T. and Hampl, M. and Gröbner, J. and Neugebauer, J. and Schmid-Fetzer, R.
CALPHAD: COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. Volume: 37 (2012) - 2011 • 26
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 • 25
Solubility of carbon in α-iron under volumetric strain and close to the Σ5(3 1 0)[0 0 1] grain boundary: Comparison of DFT and empirical potential methods
Hristova, E. and Janisch, R. and Drautz, R. and Hartmaier, A.
COMPUTATIONAL MATERIALS SCIENCE. Volume: 50 (2011) - 2011 • 24
Ab initio study of the modification of elastic properties of α-iron by hydrostatic strain and by hydrogen interstitials
Psiachos, D. and Hammerschmidt, T. and Drautz, R.
ACTA MATERIALIA. Volume: 59 (2011) - 2011 • 23
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 • 22
From electrons to materials
Hammerschmidt, T. and Madsen, G.K.H. and Rogal, J. and Drautz, R.
PHYSICA STATUS SOLIDI (B) BASIC RESEARCH. Volume: 248 (2011) - 2011 • 21
A density functional theory based estimation of the anharmonic contributions to the free energy of a polypeptide helix
Ismer, L. and Ireta, J. and Neugebauer, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 135 (2011) - 2011 • 20
A flexible, plane-wave-based formulation of continuum elasticity and multiband k·p models
Marquardt, O. and Schulz, S. and O'Reilly, E.P. and Freysoldt, C. and Boeck, S. and Hickel, T. and Neugebauer, J.
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON NUMERICAL SIMULATION OF OPTOELECTRONIC DEVICES, NUSOD. Volume: (2011) - 2011 • 19
The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode
Costanzo, F. and Sulpizi, M. and Valle, R.G.D. and Sprik, M.
JOURNAL OF CHEMICAL PHYSICS. Volume: 134 (2011) - 2011 • 18
Anomalous scaling in heteroepitaxial island dynamics on Ag(100)
Zaum, C. and Rieger, M. and Reuter, K. and Morgenstern, K.
PHYSICAL REVIEW LETTERS. Volume: 107 (2011) - 2011 • 17
Parameterization of tight-binding models from density functional theory calculations
Urban, A. and Reese, M. and Mrovec, M. and Elsässer, C. and Meyer, B.
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS. Volume: 84 (2011) - 2011 • 16
Designing shape-memory Heusler alloys from first-principles
Siewert, M. and Gruner, M.E. and Dannenberg, A. and Chakrabarti, A. and Herper, H.C. and Wuttig, M. and Barman, S.R. and Singh, S. and Al-Zubi, A. and Hickel, T. and Neugebauer, J. and Gillessen, M. and Dronskowski, R. and Entel, P.
APPLIED PHYSICS LETTERS. Volume: 99 (2011) - 2011 • 15
Theoretical modeling of growth processes, extended defects, and electronic properties of III-nitride semiconductor nanostructures
Lymperakis, L. and Abu-Farsakh, H. and Marquardt, O. and Hickel, T. and Neugebauer, J.
PHYSICA STATUS SOLIDI (B) BASIC RESEARCH. Volume: 248 (2011) - 2010 • 14
Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries
Friák, M. and Deges, J. and Krein, R. and Frommeyer, G. and Neugebauer, J.
INTERMETALLICS. Volume: 18 (2010) - 2010 • 13
Ab initio study of the anomalous volume-composition dependence in Fe-Al alloys
Friák, M. and Neugebauer, J.
INTERMETALLICS. Volume: 18 (2010) - 2010 • 12
Theoretical investigation of {110} generalized stacking faults and their relation to dislocation behavior in perovskite oxides
Hirel, P. and Marton, P. and Mrovec, M. and Elsässer, C.
ACTA MATERIALIA. Volume: 58 (2010) - 2010 • 11
Thermodynamic properties of cementite (Fe3 C)
Hallstedt, B. and Djurovic, D. and von Appen, J. and Dronskowski, R. and Dick, A. and Körmann, F. and Hickel, T. and Neugebauer, J.
CALPHAD: COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. Volume: 34 (2010) - 2010 • 10
Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite
Elstnerová, P. and Friák, M. and Fabritius, H.O. and Lymperakis, L. and Hickel, T. and Petrov, M. and Nikolov, S. and Raabe, D. and Ziegler, A. and Hild, S. and Neugebauer, J.
ACTA BIOMATERIALIA. Volume: 6 (2010) - 2010 • 9
Acidity constants from DFT-based molecular dynamics simulations
Sulpizi, M. and Sprik, M.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 22 (2010) - 2010 • 8
Plane-wave implementation of the real-space k ṡ p formalism and continuum elasticity theory
Marquardt, O. and Boeck, S. and Freysoldt, C. and Hickel, T. and Neugebauer, J.
COMPUTER PHYSICS COMMUNICATIONS. Volume: 181 (2010) - 2010 • 7
Using Ab initio calculations in designing bcc MgLi-X alloys for ultra-lightweight applications
Counts, W.A. and Friák, M. and Raabe, D. and Neugebauer, J.
ADVANCED ENGINEERING MATERIALS. Volume: 12 (2010) - 2010 • 6
Ab Initio guided design of bcc ternary Mg-Li-X (X=Ca, Al, Si, Zn, Cu) alloys for ultra-lightweight applications
Counts, W.A. and Friák, M. and Raabe, D. and Neugebauer, J.
ADVANCED ENGINEERING MATERIALS. Volume: 12 (2010) - 2010 • 5
Native and hydrogen-containing point defects in Mg3 N 2: A density functional theory study
Lange, B. and Freysoldt, C. and Neugebauer, J.
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS. Volume: 81 (2010) - 2010 • 4
Theoretical investigation of the Pt3Al ground state
Chauke, H.R. and Minisini, B. and Drautz, R. and Nguyen-Manh, D. and Ngoepe, P.E. and Pettifor, D.G.
INTERMETALLICS. Volume: 18 (2010) - 2009 • 3
Direct minimization technique for metals in density functional theory
Freysoldt, C. and Boeck, S. and Neugebauer, J.
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS. Volume: 79 (2009) - 2009 • 2
Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics
Cheng, J. and Sulpizi, M. and Sprik, M.
JOURNAL OF CHEMICAL PHYSICS. Volume: 131 (2009) - 2009 • 1
The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion
Adriaanse, C. and Sulpizi, M. and VandeVondele, J. and Sprik, M.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 131 (2009)