- 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.
- 2024 • 244
Towards realistic structural char models: Generation of stacked graphene-like layers using constrained reactive molecular dynamics simulations
Angenent, V. and Oelert, D. and Schmid, R.
FUEL. Volume: 372 (2024) - 2024 • 243
Crack configuration influence on fracture behavior and stress shielding: insights from molecular dynamics simulations
Sen, O.C. and Janisch, R.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 32 (2024) - 2024 • 242
Dielectric response of metal-organic frameworks as a function of confined guest species investigated by molecular dynamics simulations
Farhadi Jahromi, B. and Schmid, R.
JOURNAL OF CHEMICAL PHYSICS. Volume: 160 (2024) - 2023 • 241
Investigating the microplastic behavior of hierarchical polycrystalline γ-TiAl microstructures
Motahari, S. and Chauniyal, A. and Janisch, R.
COMPUTATIONAL MATERIALS SCIENCE. Volume: 226 (2023) - 2023 • 240
Mechanical properties and thermal stability of ZrCuAlx thin film metallic glasses: Experiments and first-principle calculations
Poltronieri, C. and Brognara, A. and Bignoli, F. and Evertz, S. and Djemia, P. and Faurie, D. and Challali, F. and Li, C.H. and Belliard, L. and Dehm, G. and Best, J.P. and Ghidelli, M.
ACTA MATERIALIA. Volume: 258 (2023) - 2023 • 239
A Dynamic Water Channel Affects O2 Stability in [FeFe]-Hydrogenases
Brocks, C. and Das, C. K. and Duan, J. and Yadav, S. and Apfel, U. and Ghosh, S. and Hofmann, E. and Winkler, M. and Engelbrecht, V. and Schäfer, L. V. and Happe, T.
CHEMSUSCHEM. Volume: (2023) - 2023 • 238
Numerical simulation of materials-oriented ultra-precision diamond cutting: review and outlook
Zhao, L. and Zhang, J. and Zhang, J. and Dai, H. and Hartmaier, A. and Sun, T.
INTERNATIONAL JOURNAL OF EXTREME MANUFACTURING. Volume: 5 (2023) - 2023 • 237
Modeling of minimal systems based on ATP-Zn coordination for chemically fueled self-assembly
Rossi, E. and Ferrarini, A. and Sulpizi, M.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 25 (2023) - 2023 • 236
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 • 235
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 • 234
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) - 2023 • 233
Active learning strategies for atomic cluster expansion models
Lysogorskiy, Y. and Bochkarev, A. and Mrovec, M. and Drautz, R.
PHYSICAL REVIEW MATERIALS. Volume: 7 (2023) - 2023 • 232
Influence of domain walls and defects on the electrocaloric effect
Grünebohm, A. and Teng, S. and Marathe, M.
JPHYS ENERGY. Volume: 5 (2023) - 2022 • 231
Enhanced dynamics in deep thermal cycling of a model glass
Bruns, M. and Varnik, F.
JOURNAL OF CHEMICAL PHYSICS. Volume: 156 (2022) - 2022 • 230
Practical guide to replica exchange transition interface sampling and forward flux sampling
Hall, S.W. and Díaz Leines, G. and Sarupria, S. and Rogal, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 156 (2022) - 2022 • 229
Temperature Rise Inside Shear Bands in a Simple Model Glass
Lagogianni, A.E. and Varnik, F.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. Volume: 23 (2022) - 2022 • 228
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 • 227
Ab initio molecular dynamics simulation of vibrational energy relaxation at the solid/liquid interface: Charge defects at the fluorite/water interface allow very fast intermolecular vibrational energy transfer
Lesnicki, D. and Sulpizi, M.
HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '20: TRANSACTIONS OF THE HIGH PERFORMANCE COMPUTING CENTER, STUTTGART (HLRS) 2020. Volume: (2022) - 2022 • 226
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 • 225
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) - 2022 • 224
Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping
Dsouza, R. and Huber, L. and Grabowski, B. and Neugebauer, J.
PHYSICAL REVIEW B. Volume: 105 (2022) - 2022 • 223
Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular-Level Insights into the Electrical Double Layer
Azimzadeh Sani, M. and Pavlopoulos, N.G. and Pezzotti, S. and Serva, A. and Cignoni, P. and Linnemann, J. and Salanne, M. and Gaigeot, M.-P. and Tschulik, K.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 61 (2022) - 2022 • 222
Domain Wall Acceleration by Ultrafast Field Application: An Ab Initio-Based Molecular Dynamics Study
Khachaturyan, R. and Dimou, A. and Grünebohm, A.
PHYSICA STATUS SOLIDI - RAPID RESEARCH LETTERS. Volume: 16 (2022) - 2022 • 221
Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling
Klomp, A.J. and Khachaturyan, R. and Wallis, T. and Albe, K. and Grünebohm, A.
PHYSICAL REVIEW MATERIALS. Volume: 6 (2022) - 2022 • 220
Neural Network Potentials: A Concise Overview of Methods
Kocer, E. and Ko, T.W. and Behler, J.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY. Volume: 73 (2022) - 2022 • 219
MD studies of methanol confined in the metal-organic framework MOF MIL-88B-Cl
Siwaipram, S. and Bopp, P.A. and Ponchai, P. and Soetens, J.-C. and Hasegawa, J.-Y. and Schmid, R. and Bureekaew, S.
JOURNAL OF MOLECULAR LIQUIDS. Volume: 359 (2022) - 2022 • 218
Molecular dynamics study on the role of Ar ions in the sputter deposition of Al thin films
Gergs, T. and Mussenbrock, T. and Trieschmann, J.
JOURNAL OF APPLIED PHYSICS. Volume: 132 (2022) - 2022 • 217
Nanoporous SiOx plasma polymer films as carrier for liquid-infused surfaces
Gergs, T. and Monti, C. and Gaiser, S. and Amberg, M. and Schütz, U. and Mussenbrock, T. and Trieschmann, J. and Heuberger, M. and Hegemann, D.
PLASMA PROCESSES AND POLYMERS. Volume: 19 (2022) - 2021 • 216
Grain boundary energy landscape from the shape analysis of synthetically stabilized embedded grains
Schratt, A.A. and Steinbach, I. and Mohles, V.
COMPUTATIONAL MATERIALS SCIENCE. Volume: 193 (2021) - 2021 • 215
Stripping away ion hydration shells in electrical double-layer formation: Water networks matter
Alfarano, S.R. and Pezzotti, S. and Stein, C.J. and Lin, Z. and Sebastiani, F. and Funke, S. and Hoberg, C. and Kolling, I. and Ma, C.Y. and Mauelshagen, K. and Ockelmann, T. and Schwaab, G. and Fu, L. and Brubach, J.-B. and Roy, P. and Head-Gordon, M. and Tschulik, K. and Gaigeot, M.-P. and Havenith, M.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. Volume: 118 (2021) - 2021 • 214
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 • 213
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 • 212
Identifying the Bottleneck for Heat Transport in Metal–Organic Frameworks
Wieser, S. and Kamencek, T. and Dürholt, J.P. and Schmid, R. and Bedoya-Martínez, N. and Zojer, E.
ADVANCED THEORY AND SIMULATIONS. Volume: 4 (2021) - 2021 • 211
MD simulation study on defect evolution and doping efficiency of p-type doping of 3C-SiC by Al ion implantation with subsequent annealing
Wu, J. and Xu, Z. and Liu, L. and Hartmaier, A. and Rommel, M. and Nordlund, K. and Wang, T. and Janisch, R. and Zhao, J.
JOURNAL OF MATERIALS CHEMISTRY C. Volume: 9 (2021) - 2021 • 210
Mechanism of amorphous phase stabilization in ultrathin films of monoatomic phase change material
Dragoni, D. and Behler, J. and Bernasconi, M.
NANOSCALE. Volume: 13 (2021) - 2021 • 209
Role of pH in the synthesis and growth of gold nanoparticles using L-asparagine: A combined experimental and simulation study
Baez-Cruz, R. and Baptista, L.A. and Ntim, S. and Manidurai, P. and Espinoza, S. and Ramanan, C. and Cortes-Huerto, R. and Sulpizi, M.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 33 (2021) - 2021 • 208
Molecular Insight into the Swelling of a MOF: A Force-Field Investigation of Methanol Uptake in MIL-88B(Fe)-Cl
Siwaipram, S. and Bopp, P.A. and Keupp, J. and Pukdeejorhor, L. and Soetens, J.-C. and Bureekaew, S. and Schmid, R.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: (2021) - 2021 • 207
Insights into lithium manganese oxide-water interfaces using machine learning potentials
Eckhoff, M. and Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 155 (2021) - 2021 • 206
Twins – A weak link in the magnetic hardening of ThMn12-type permanent magnets
Ener, S. and Skokov, K.P. and Palanisamy, D. and Devillers, T. and Fischbacher, J. and Eslava, G.G. and Maccari, F. and Schäfer, L. and Diop, L.V.B. and Radulov, I. and Gault, B. and Hrkac, G. and Dempsey, N.M. and Schrefl, T. and Raabe, D. and Gutfleisch, O.
ACTA MATERIALIA. Volume: 214 (2021) - 2021 • 205
Atomistic investigation of machinability of monocrystalline 3C–SiC in elliptical vibration-assisted diamond cutting
Zhao, L. and Zhang, J. and Zhang, J. and Hartmaier, A.
CERAMICS INTERNATIONAL. Volume: 47 (2021) - 2021 • 204
A fully automated approach to calculate the melting temperature of elemental crystals
Zhu, L.-F. and Janssen, J. and Ishibashi, S. and Körmann, F. and Grabowski, B. and Neugebauer, J.
COMPUTATIONAL MATERIALS SCIENCE. Volume: 187 (2021) - 2021 • 203
On the size effect of additives in amorphous shape memory polymers
Zirdehi, E.M. and Dumlu, H. and Eggeler, G. and Varnik, F.
MATERIALS. Volume: 14 (2021) - 2021 • 202
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 • 201
Understanding Grain Boundary Electrical Resistivity in Cu: The Effect of Boundary Structure
Bishara, H. and Lee, S. and Brink, T. and Ghidelli, M. and Dehm, G.
ACS NANO. Volume: 15 (2021) - 2021 • 200
On the origin of controlled anisotropic growth of monodisperse gold nanobipyramids
Meena, S.K. and Lerouge, F. and Baldeck, P. and Andraud, C. and Garavelli, M. and Parola, S. and Sulpizi, M. and Rivalta, I.
NANOSCALE. Volume: 13 (2021) - 2021 • 199
Influence of flexible side-chains on the breathing phase transition of pillared layer MOFs: A force field investigation
Keupp, J. and Dürholt, J.P. and Schmid, R.
FARADAY DISCUSSIONS. Volume: 225 (2021) - 2021 • 198
The nanoscale structure of the Pt-water double layer under bias revealed
Khatib, R. and Kumar, A. and Sanvito, S. and Sulpizi, M. and Cucinotta, C.S.
ELECTROCHIMICA ACTA. Volume: 391 (2021) - 2021 • 197
Generalized Method for Charge-Transfer Equilibration in Reactive Molecular Dynamics
Gergs, T. and Schmidt, F. and Mussenbrock, T. and Trieschmann, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION. Volume: (2021) - 2021 • 196
Decelerated aging in metallic glasses by low temperature thermal cycling
Bruns, M. and Hassani, M. and Varnik, F. and Hassanpour, A. and Divinski, S. and Wilde, G.
PHYSICAL REVIEW RESEARCH. Volume: 3 (2021) - 2021 • 195
Molecular Dynamics Simulations of the Breathing Phase Transition of MOF Nanocrystallites II: Explicitly Modeling the Pressure Medium
Schaper, L. and Keupp, J. and Schmid, R.
FRONTIERS IN CHEMISTRY. Volume: 9 (2021) - 2021 • 194
Configurational Entropy Driven High-Pressure Behaviour of a Flexible Metal–Organic Framework (MOF)
Vervoorts, P. and Keupp, J. and Schneemann, A. and Hobday, C.L. and Daisenberger, D. and Fischer, R.A. and Schmid, R. and Kieslich, G.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 60 (2021) - 2021 • 193
Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials
Gubaev, K. and Ikeda, Y. and Tasnádi, F. and Neugebauer, J. and Shapeev, A.V. and Grabowski, B. and Körmann, F.
PHYSICAL REVIEW MATERIALS. Volume: 5 (2021) - 2021 • 192
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) - 2021 • 191
Orientation-dependent plastic deformation mechanisms and competition with stress-induced phase transformation in microscale NiTi
Choi, W.S. and Pang, E.L. and Ko, W.-S. and Jun, H. and Bong, H.J. and Kirchlechner, C. and Raabe, D. and Choi, P.-P.
ACTA MATERIALIA. Volume: 208 (2021) - 2021 • 190
Effects of shear flow on the structure and dynamics of ionic liquids in a metallic nanoconfinement
Ntim, S. and Sulpizi, M.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 23 (2021) - 2020 • 189
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 • 188
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 • 187
Linking Fluid Densimetry and Molecular Simulation: Adsorption Behavior of Carbon Dioxide on Planar Gold Surfaces
Tietz, C. and Sekulla, M. and Yang, X. and Schmid, R. and Richter, M.
INDUSTRIAL AND ENGINEERING CHEMISTRY RESEARCH. Volume: 59 (2020) - 2020 • 186
Deciphering the complex crystallography of a strained two-phase alloy using high-resolution STEM and molecular dynamics calculations
Borisevich, A. and Zarkadoula, E. and Yang, Y. and George, E.
MICROSCOPY AND MICROANALYSIS. Volume: (2020) - 2020 • 185
Atomistic simulations of thermal conductivity in GeTe nanowires
Bosoni, E. and Campi, D. and Donadio, D. and Sosso, G.C. and Behler, J. and Bernasconi, M.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 53 (2020) - 2020 • 184
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 • 183
Observations of grain-boundary phase transformations in an elemental metal
Meiners, T. and Frolov, T. and Rudd, R.E. and Dehm, G. and Liebscher, C.H.
NATURE. Volume: 579 (2020) - 2020 • 182
Roadmap on multiscale materials modeling
Van Der Giessen, E. and Schultz, P.A. and Bertin, N. and Bulatov, V.V. and Cai, W. and Csányi, G. and Foiles, S.M. and Geers, M.G.D. and González, C. and Hütter, M. and Kim, W.K. and Kochmann, D.M. and Llorca, J. and Mattsson, A.E. and Rottler, J. and Shluger, A. and Sills, R.B. and Steinbach, I. and Strachan, A. and Tadmor, E.B.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 28 (2020) - 2020 • 181
Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocations
Ko, W.-S. and Stukowski, A. and Hadian, R. and Nematollahi, A. and Jeon, J.B. and Choi, W.S. and Dehm, G. and Neugebauer, J. and Kirchlechner, C. and Grabowski, B.
ACTA MATERIALIA. Volume: 197 (2020) - 2020 • 180
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) - 2020 • 179
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 • 178
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 • 177
Role of image charges in ionic liquid confined between metallic interfaces
Ntim, S. and Sulpizi, M.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 22 (2020) - 2020 • 176
Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior
Smirnova, D. and Starikov, S. and Leines, G.D. and Liang, Y. and Wang, N. and Popov, M.N. and Abrikosov, I.A. and Sangiovanni, D.G. and Drautz, R. and Mrovec, M.
PHYSICAL REVIEW MATERIALS. Volume: 4 (2020) - 2020 • 175
A flexible and adaptive grid algorithm for global optimization utilizing basin hopping Monte Carlo
Paleico, M.L. and Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 152 (2020) - 2020 • 174
Fast diffusion mechanism in Li4P2S6: Via a concerted process of interstitial Li ions
Stamminger, A.R. and Ziebarth, B. and Mrovec, M. and Hammerschmidt, T. and Drautz, R.
RSC ADVANCES. Volume: 10 (2020) - 2020 • 173
Study of grain boundary self-diffusion in iron with different atomistic models
Starikov, S. and Mrovec, M. and Drautz, R.
ACTA MATERIALIA. Volume: 188 (2020) - 2020 • 172
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 • 171
Prismatic Slip in Magnesium
Stricker, M. and Curtin, W.A.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 124 (2020) - 2020 • 170
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) - 2019 • 169
Ti and its alloys as examples of cryogenic focused ion beam milling of environmentally-sensitive materials
Chang, Y. and Lu, W. and Guénolé, J. and Stephenson, L.T. and Szczpaniak, A. and Kontis, P. and Ackerman, A.K. and Dear, F.F. and Mouton, I. and Zhong, X. and Zhang, S. and Dye, D. and Liebscher, C.H. and Ponge, D. and Korte-Kerzel, S. and Raabe, D. and Gault, B.
NATURE COMMUNICATIONS. Volume: 10 (2019) - 2019 • 168
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 • 167
Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium
Korbmacher, D. and Glensk, A. and Duff, A.I. and Finnis, M.W. and Grabowski, B. and Neugebauer, J.
PHYSICAL REVIEW B. Volume: 100 (2019) - 2019 • 166
Probing the Degree of Heterogeneity within a Shear Band of a Model Glass
Hassani, M. and Lagogianni, A.E. and Varnik, F.
PHYSICAL REVIEW LETTERS. Volume: 123 (2019) - 2019 • 165
How [FeFe]-Hydrogenase Facilitates Bidirectional Proton Transfer
Senger, M. and Eichmann, V. and Laun, K. and Duan, J. and Wittkamp, F. and Knör, G. and Apfel, U.-P. and Happe, T. and Winkler, M. and Heberle, J. and Stripp, S.T.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. Volume: 141 (2019) - 2019 • 164
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 • 163
The interaction between grain boundary and tool geometry in nanocutting of a bi-crystal copper
Wang, Z. and Sun, T. and Zhang, H. and Li, G. and Li, Z. and Zhang, J. and Yan, Y. and Hartmaier, A.
INTERNATIONAL JOURNAL OF EXTREME MANUFACTURING. Volume: 1 (2019) - 2019 • 162
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 • 161
Development of a MOF-FF-compatible interaction model for liquid methanol and Cl− in methanol
Siwaipram, S. and Bopp, P.A. and Soetens, J.-C. and Schmid, R. and Bureekaew, S.
JOURNAL OF MOLECULAR LIQUIDS. Volume: 285 (2019) - 2019 • 160
The puzzling issue of silica toxicity: Are silanols bridging the gaps between surface states and pathogenicity?
Pavan, C. and Delle Piane, M. and Gullo, M. and Filippi, F. and Fubini, B. and Hoet, P. and Horwell, C.J. and Huaux, F. and Lison, D. and Lo Giudice, C. and Martra, G. and Montfort, E. and Schins, R. and Sulpizi, M. and Wegner, K. and Wyart-Remy, M. and Ziemann, C. and Turci, F.
PARTICLE AND FIBRE TOXICOLOGY. Volume: 16 (2019) - 2019 • 159
Ab initio molecular dynamics simulations of the ferroelectric-paraelectric phase transition in sodium nitrite
Dürholt, J.P. and Schmid, R.
PHYSICAL REVIEW MATERIALS. Volume: 3 (2019) - 2019 • 158
Tuning the Electric Field Response of MOFs by Rotatable Dipolar Linkers
Dürholt, J.P. and Jahromi, B.F. and Schmid, R.
ACS CENTRAL SCIENCE. Volume: 5 (2019) - 2019 • 157
Temperature dependence of the vibrational spectrum of porphycene: A qualitative failure of classical-nuclei molecular dynamics†
Litman, Y. and Behler, J. and Rossi, M.
FARADAY DISCUSSIONS. Volume: 221 (2019) - 2019 • 156
Ionic Conductivity and Its Dependence on Structural Disorder in Halogenated Argyrodites Li6PS5X (X = Br, Cl, I)
Stamminger, A.R. and Ziebarth, B. and Mrovec, M. and Hammerschmidt, T. and Drautz, R.
CHEMISTRY OF MATERIALS. Volume: (2019) - 2019 • 155
MD simulation of stress-assisted nanometric cutting mechanism of 3C silicon carbide
Liu, L. and Xu, Z. and Tian, D. and Hartmaier, A. and Luo, X. and Zhang, J. and Nordlund, K. and Fang, F.
INDUSTRIAL LUBRICATION AND TRIBOLOGY. Volume: 71 (2019) - 2019 • 154
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 • 153
Structure and Dynamics of the Liquid-Water/Zinc-Oxide Interface from Machine Learning Potential Simulations
Quaranta, V. and Behler, J. and Hellström, M.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 123 (2019) - 2019 • 152
Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study
Fang, Y. and Lesnicki, D. and Wall, K.J. and Gaigeot, M.-P. and Sulpizi, M. and Vaida, V. and Grassian, V.H.
JOURNAL OF PHYSICAL CHEMISTRY A. Volume: 123 (2019) - 2019 • 151
First-principles characterization of reversible martensitic transformations
Ferrari, A. and Sangiovanni, D.G. and Rogal, J. and Drautz, R.
PHYSICAL REVIEW B. Volume: 99 (2019) - 2019 • 150
Non-monotonic effect of additive particle size on the glass transition in polymers
Zirdehi, E.M. and Varnik, F.
JOURNAL OF CHEMICAL PHYSICS. Volume: 150 (2019) - 2019 • 149
Priming effects in the crystallization of the phase change compound GeTe from atomistic simulations
Gabardi, S. and Sosso, G.G. and Behler, J. and Bernasconi, M.
FARADAY DISCUSSIONS. Volume: 213 (2019) - 2019 • 148
Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites
Keupp, J. and Schmid, R.
ADVANCED THEORY AND SIMULATIONS. Volume: 2 (2019) - 2019 • 147
Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD 3 + Cu(111)
Gerrits, N. and Shakouri, K. and Behler, J. and Kroes, G.-J.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 10 (2019) - 2019 • 146
Atomistic phase field chemomechanical modeling of dislocation-solute-precipitate interaction in Ni–Al–Co
Mianroodi, J.R. and Shanthraj, P. and Kontis, P. and Cormier, J. and Gault, B. and Svendsen, B. and Raabe, D.
ACTA MATERIALIA. Volume: 175 (2019) - 2018 • 145
Impact of local electrostatic field rearrangement on field ionization
Katnagallu, S. and Dagan, M. and Parviainen, S. and Nematollahi, A. and Grabowski, B. and Bagot, P.A.J. and Rolland, N. and Neugebauer, J. and Raabe, D. and Vurpillot, F. and Moody, M.P. and Gault, B.
JOURNAL OF PHYSICS D: APPLIED PHYSICS. Volume: 51 (2018) - 2018 • 144
Molecular dynamics simulation of silicon ion implantation into diamond and subsequent annealing
Fu, X. and Xu, Z. and He, Z. and Hartmaier, A. and Fang, F.
NUCLEAR INSTRUMENTS AND METHODS IN PHYSICS RESEARCH, SECTION B: BEAM INTERACTIONS WITH MATERIALS AND ATOMS. Volume: (2018) - 2018 • 143
Parallelization comparison and optimization of a scale-bridging framework to model Cottrell atmospheres
Ganesan, H. and Teijeiro, C. and Sutmann, G.
COMPUTATIONAL MATERIALS SCIENCE. Volume: 155 (2018) - 2018 • 142
Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard-Jones potential
Geada, I.L. and Ramezani-Dakhel, H. and Jamil, T. and Sulpizi, M. and Heinz, H.
NATURE COMMUNICATIONS. Volume: 9 (2018) - 2018 • 141
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 • 140
Integration of external electric fields in molecular dynamics simulation models for resistive switching devices
Gergs, T. and Dirkmann, S. and Mussenbrock, T.
JOURNAL OF APPLIED PHYSICS. Volume: 123 (2018) - 2018 • 139
Analysis of Energy Dissipation Channels in a Benchmark System of Activated Dissociation: N2 on Ru(0001)
Shakouri, K. and Behler, J. and Meyer, J. and Kroes, G.-J.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 122 (2018) - 2018 • 138
Coherent transfer of electron spin correlations assisted by dephasing noise
Nakajima, T. and Delbecq, M.R. and Otsuka, T. and Amaha, S. and Yoneda, J. and Noiri, A. and Takeda, K. and Allison, G. and Ludwig, Ar. and Wieck, A.D. and Hu, X. and Nori, F. and Tarucha, S.
NATURE COMMUNICATIONS. Volume: 9 (2018) - 2018 • 137
Density anomaly of water at negative pressures from first principles
Singraber, A. and Morawietz, T. and Behler, J. and Dellago, C.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 30 (2018) - 2018 • 136
Phase nucleation through confined spinodal fluctuations at crystal defects evidenced in Fe-Mn alloys
Kwiatkowski Da Silva, A. and Ponge, D. and Peng, Z. and Inden, G. and Lu, Y. and Breen, A. and Gault, B. and Raabe, D.
NATURE COMMUNICATIONS. Volume: 9 (2018) - 2018 • 135
Molecular Dynamics Investigation of the Dielectric Decrement of Ion Solutions
Pache, D. and Schmid, R.
CHEMELECTROCHEM. Volume: 5 (2018) - 2018 • 134
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 • 133
Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study
Stockem, I. and Bergman, A. and Glensk, A. and Hickel, T. and Körmann, F. and Grabowski, B. and Neugebauer, J. and Alling, B.
PHYSICAL REVIEW LETTERS. Volume: 121 (2018) - 2018 • 132
Function portability of molecular dynamics on heterogeneous parallel architectures with OpenCL
Halver, R. and Homberg, W. and Sutmann, G.
JOURNAL OF SUPERCOMPUTING. Volume: 74 (2018) - 2018 • 131
Benchmarking molecular dynamics with OpenCL on many-core architectures
Halver, R. and Homberg, W. and Sutmann, G.
LECTURE NOTES IN COMPUTER SCIENCE (INCLUDING SUBSERIES LECTURE NOTES IN ARTIFICIAL INTELLIGENCE AND LECTURE NOTES IN BIOINFORMATICS). Volume: 10778 LNCS (2018) - 2018 • 130
Atypical titration curves for GaAl12 Keggin-ions explained by a joint experimental and simulation approach
Sulpizi, M. and Lützenkirchen, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 148 (2018) - 2018 • 129
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 • 128
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 • 127
A Multiperspective Approach to Solvent Regulation of Enzymatic Activity: HMG-CoA Reductase
Dirkmann, M. and Iglesias-Fernández, J. and Muñoz, V. and Sokkar, P. and Rumancev, C. and von Gundlach, A. and Krenczyk, O. and Vöpel, T. and Nowack, J. and Schroer, M.A. and Ebbinghaus, S. and Herrmann, C. and Rosenhahn, A. and Sanchez-Garcia, E. and Schulz, F.
CHEMBIOCHEM. Volume: 19 (2018) - 2018 • 126
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 • 125
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) - 2018 • 124
Crystallographic and spectroscopic assignment of the proton transfer pathway in [FeFe]-hydrogenases
Duan, J. and Senger, M. and Esselborn, J. and Engelbrecht, V. and Wittkamp, F. and Apfel, U.-P. and Hofmann, E. and Stripp, S.T. and Happe, T. and Winkler, M.
NATURE COMMUNICATIONS. Volume: 9 (2018) - 2018 • 123
A set-up for simultaneous measurement of second harmonic generation and streaming potential and some test applications
Lützenkirchen, J. and Scharnweber, T. and Ho, T. and Striolo, A. and Sulpizi, M. and Abdelmonem, A.
JOURNAL OF COLLOID AND INTERFACE SCIENCE. Volume: 529 (2018) - 2018 • 122
Dynamical heterogeneities of rotational motion in room temperature ionic liquids evidenced by molecular dynamics simulations
Usui, K. and Hunger, J. and Bonn, M. and Sulpizi, M.
JOURNAL OF CHEMICAL PHYSICS. Volume: 148 (2018) - 2018 • 121
Precipitation hardening effects on extension twinning in magnesium alloys
Fan, H. and Zhu, Y. and El-Awady, J.A. and Raabe, D.
INTERNATIONAL JOURNAL OF PLASTICITY. Volume: 106 (2018) - 2017 • 120
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 • 119
Sum Frequency Generation Spectra from Velocity-Velocity Correlation Functions
Khatib, R. and Sulpizi, M.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 8 (2017) - 2017 • 118
Machine learning molecular dynamics for the simulation of infrared spectra
Gastegger, M. and Behler, J. and Marquetand, P.
CHEMICAL SCIENCE. Volume: 8 (2017) - 2017 • 117
Trimesic acid on Cu in ethanol: Potential-dependent transition from 2-D adsorbate to 3-D metal-organic framework
Schäfer, P. and Lalitha, A. and Sebastian, P. and Meena, S.K. and Feliu, J. and Sulpizi, M. and van der Veen, M.A. and Domke, K.F.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY. Volume: 793 (2017) - 2017 • 116
Polymer conformations in ionic microgels in the presence of salt: Theoretical and mesoscale simulation results
Kobayashi, H. and Halver, R. and Sutmann, G. and Winkler, R.G.
POLYMERS. Volume: 9 (2017) - 2017 • 115
Verlet-like algorithms for Car-Parrinello molecular dynamics with unequal electronic occupations
Castañeda Medina, A. and Schmid, R.
JOURNAL OF CHEMICAL PHYSICS. Volume: 147 (2017) - 2017 • 114
Self-Diffusion of Surface Defects at Copper-Water Interfaces
Kondati Natarajan, S. and Behler, J.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 121 (2017) - 2017 • 113
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 • 112
Multiscale modeling of the HKUST-1/polyvinyl alcohol) interface: From an atomistic to a coarse graining approach
Semino, R. and Durholt, J.P. and Schmid, R. and Marin, G.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 121 (2017) - 2017 • 111
Accurate Neural Network Description of Surface Phonons in Reactive Gas-Surface Dynamics: N2 + Ru(0001)
Shakouri, K. and Behler, J. and Meyer, J. and Kroes, G.-J.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 8 (2017) - 2017 • 110
Proton-Transfer-Driven Water Exchange Mechanism in the Na+ Solvation Shell
Hellström, M. and Behler, J.
JOURNAL OF PHYSICAL CHEMISTRY B. Volume: 121 (2017) - 2017 • 109
Structure of aqueous NaOH solutions: Insights from neural-network-based molecular dynamics simulations
Hellström, M. and Behler, J.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 19 (2017) - 2017 • 108
Interaction between phase transformations and dislocations at incipient plasticity of monocrystalline silicon under nanoindentation
Zhang, J. and Zhang, J. and Wang, Z. and Hartmaier, A. and Yan, Y. and Sun, T.
COMPUTATIONAL MATERIALS SCIENCE. Volume: 131 (2017) - 2017 • 107
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 • 106
Molecular dynamics simulations of entangled polymers: The effect of small molecules on the glass transition temperature
Mahmoudinezhad, E. and Marquardt, A. and Eggeler, G. and Varnik, F.
PROCEDIA COMPUTER SCIENCE. Volume: 108 (2017) - 2017 • 105
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
Behler, J.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 56 (2017) - 2017 • 104
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) - 2016 • 103
Stacking fault based analysis of shear mechanisms at interfaces in lamellar TiAl alloys
Kanani, M. and Hartmaier, A. and Janisch, R.
ACTA MATERIALIA. Volume: 106 (2016) - 2016 • 102
High order path integrals made easy
Kapil, V. and Behler, J. and Ceriotti, M.
JOURNAL OF CHEMICAL PHYSICS. Volume: 145 (2016) - 2016 • 101
From Gold Nanoseeds to Nanorods: The Microscopic Origin of the Anisotropic Growth
Meena, S.K. and Sulpizi, M.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 55 (2016) - 2016 • 100
A new force field including charge directionality for TMAO in aqueous solution
Usui, K. and Nagata, Y. and Hunger, J. and Bonn, M. and Sulpizi, M.
JOURNAL OF CHEMICAL PHYSICS. Volume: 145 (2016) - 2016 • 99
Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water-Air Interface
Khatib, R. and Hasegawa, T. and Sulpizi, M. and Backus, E.H.G. and Bonn, M. and Nagata, Y.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 120 (2016) - 2016 • 98
How van der waals interactions determine the unique properties of water
Morawietz, T. and Singraber, A. and Dellago, C. and Behler, J.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. Volume: 113 (2016) - 2016 • 97
Neural network molecular dynamics simulations of solid-liquid interfaces: Water at low-index copper surfaces
Natarajan, S.K. and Behler, J.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 18 (2016) - 2016 • 96
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 • 95
Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link between Experiments
Cheng, B. and Behler, J. and Ceriotti, M.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 7 (2016) - 2016 • 94
Molecular dynamics simulations of chemically disordered ferroelectric (Ba,Sr)TiO3 with a semi-empirical effective Hamiltonian
Nishimatsu, T. and Grünebohm, A. and Waghmare, U.V. and Kubo, M.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN. Volume: 85 (2016) - 2016 • 93
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 • 92
Model Study of Thermoresponsive Behavior of Metal-Organic Frameworks Modulated by Linker Functionalization
Alaghemandi, M. and Schmid, R.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 120 (2016) - 2016 • 91
Atomic mobility in the overheated amorphous GeTe compound for phase change memories
Sosso, G.C. and Behler, J. and Bernasconi, M.
PHYSICA STATUS SOLIDI (A) APPLICATIONS AND MATERIALS SCIENCE. Volume: 213 (2016) - 2016 • 90
Hydrodynamics in adaptive resolution particle simulations: Multiparticle collision dynamics
Alekseeva, U. and Winkler, R.G. and Sutmann, G.
JOURNAL OF COMPUTATIONAL PHYSICS. Volume: 314 (2016) - 2016 • 89
Molecular Mechanism of Crystal Growth Inhibition at the Calcium Oxalate/Water Interfaces
Parvaneh, L.S. and Donadio, D. and Sulpizi, M.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 120 (2016) - 2016 • 88
Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics
Alling, B. and Körmann, F. and Grabowski, B. and Glensk, A. and Abrikosov, I.A. and Neugebauer, J.
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS. Volume: 93 (2016) - 2016 • 87
Influence of pore dimension on the host-guest interaction in metal-organic frameworks
Amirjalayer, S. and Schmid, R.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 120 (2016) - 2016 • 86
PKa at Quartz/Electrolyte Interfaces
Pfeiffer-Laplaud, M. and Gaigeot, M.-P. and Sulpizi, M.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 7 (2016) - 2016 • 85
The structure and dynamics of chitin nanofibrils in an aqueous environment revealed by molecular dynamics simulations
Strelcova, Z. and Kulhanek, P. and Friak, M. and Fabritius, H. O. and Petrov, M. and Neugebauer, J. and Koca, J.
RSC ADVANCES. Volume: 6 (2016) - 2015 • 84
Atom probe informed simulations of dislocation-precipitate interactions reveal the importance of local interface curvature
Prakash, A. and Guénolé, J. and Wang, J. and Müller, J. and Spiecker, E. and Mills, M.J. and Povstugar, I. and Choi, P. and Raabe, D. and Bitzek, E.
ACTA MATERIALIA. Volume: 92 (2015) - 2015 • 83
Adaptive dynamic load-balancing with irregular domain decomposition for particle simulations
Begau, C. and Sutmann, G.
COMPUTER PHYSICS COMMUNICATIONS. Volume: 190 (2015) - 2015 • 82
Constructing high-dimensional neural network potentials: A tutorial review
Behler, J.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. Volume: 115 (2015) - 2015 • 81
Formation of dislocation networks in a coherent Cu Σ3(1 1 1) twin boundary
Jeon, J.B. and Dehm, G.
SCRIPTA MATERIALIA. Volume: 102 (2015) - 2015 • 80
Characteristics of flexibility in metal-organic framework solid solutions of composition [Zn2(BME-bdc)x(DB-bdc)2-xdabco]n: In situ powder X-ray diffraction, in situ NMR spectroscopy, and molecular dynamics simulations
Bon, V. and Pallmann, J. and Eisbein, E. and Hoffmann, H.C. and Senkovska, I. and Schwedler, I. and Schneemann, A. and Henke, S. and Wallacher, D. and Fischer, R.A. and Seifert, G. and Brunner, E. and Kaskel, S.
MICROPOROUS AND MESOPOROUS MATERIALS. Volume: 216 (2015) - 2015 • 79
The fluorite/water interfaces: Structure and spectroscopy from first principles simulations
Khatib, R. and Sulpizi, M.
HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '14: TRANSACTIONS OF THE HIGH PERFORMANCE COMPUTING CENTER, STUTTGART (HLRS) 2014. Volume: (2015) - 2015 • 78
How Atomic Steps Modify Diffusion and Inter-adsorbate Forces: Empirical Evidence from Hopping Dynamics in Na/Cu(115)
Godsi, O. and Corem, G. and Kravchuk, T. and Bertram, C. and Morgenstern, K. and Hedgeland, H. and Jardine, A.P. and Allison, W. and Ellis, J. and Alexandrowicz, G.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 6 (2015) - 2015 • 77
Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution
Usui, K. and Hunger, J. and Sulpizi, M. and Ohto, T. and Bonn, M. and Nagata, Y.
JOURNAL OF PHYSICAL CHEMISTRY B. Volume: 119 (2015) - 2015 • 76
Representing the potential-energy surface of protonated water clusters by high-dimensional neural network potentials
Kondati Natarajan, S. and Morawietz, T. and Behler, J.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 17 (2015) - 2015 • 75
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 • 74
Large scale Molecular Dynamics simulation of microstructure formation during thermal spraying of pure copper
Wang, T. and Begau, C. and Sutmann, G. and Hartmaier, A.
SURFACE AND COATINGS TECHNOLOGY. Volume: 280 (2015) - 2015 • 73
Lipid Carbonyl Groups Terminate the Hydrogen Bond Network of Membrane-Bound Water
Ohto, T. and Backus, E.H.G. and Hsieh, C.-S. and Sulpizi, M. and Bonn, M. and Nagata, Y.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 6 (2015) - 2015 • 72
Hydrogen diffusion and segregation in α iron ∑ 3 (111) grain boundaries
Hamza, M. and Hatem, T.M. and Raabe, D. and El-Awady, J.A.
ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, PROCEEDINGS (IMECE). Volume: 9-2015 (2015) - 2015 • 71
Rotational and translational dynamics of CO2 adsorbed in MOF Zn2(bdc)2(dabco)
Peksa, M. and Burrekaew, S. and Schmid, R. and Lang, J. and Stallmach, F.
MICROPOROUS AND MESOPOROUS MATERIALS. Volume: 216 (2015) - 2015 • 70
Bimodal Acidity at the Amorphous Silica/Water Interface
Pfeiffer-Laplaud, M. and Costa, D. and Tielens, F. and Gaigeot, M.-P. and Sulpizi, M.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 119 (2015) - 2015 • 69
Heterogeneous crystallization of the phase change material GeTe via atomistic simulations
Sosso, G.C. and Salvalaglio, M. and Behler, J. and Bernasconi, M. and Parrinello, M.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 119 (2015) - 2015 • 68
Atomistic investigation of wear mechanisms of a copper bi-crystal
Zhang, J. and Begau, C. and Geng, L. and Hartmaier, A.
WEAR. Volume: 332-333 (2015) - 2014 • 67
The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): Local organization in global disorder
Cimas, Á. and Tielens, F. and Sulpizi, M. and Gaigeot, M.-P. and Costa, D.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 26 (2014) - 2014 • 66
Atomistic study of the influence of lattice defects on the thermal conductivity of silicon
Wang, T. and Madsen, G.K.H. and Hartmaier, A.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 22 (2014) - 2014 • 65
Influence of the dislocation core on the glide of the 〈1 1 〉{1 1 0} edge dislocation in bcc-iron: An embedded atom method study
Hafez Haghighat, S.M. and Von Pezold, J. and Race, C.P. and Körmann, F. and Friák, M. and Neugebauer, J. and Raabe, D.
COMPUTATIONAL MATERIALS SCIENCE. Volume: 87 (2014) - 2014 • 64
Atomistic simulation of the a0 〈1 0 0〉 binary junction formation and its unzipping in body-centered cubic iron
Hafez Haghighat, S.M. and Schäublin, R. and Raabe, D.
ACTA MATERIALIA. Volume: 64 (2014) - 2014 • 63
Ferrocene in the metal-organic framework MOF-5 studied by homo- and heteronuclear correlation NMR and MD simulation
Wehring, M. and Magusin, P.C.M.M. and Amirjalayer, S. and Schmid, R. and Stallmach, F.
MICROPOROUS AND MESOPOROUS MATERIALS. Volume: 186 (2014) - 2014 • 62
Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase
Palumbo, M. and Fries, S.G. and Pasturel, A. and Alfè, D.
JOURNAL OF CHEMICAL PHYSICS. Volume: 140 (2014) - 2014 • 61
Scale bridging between atomistic and mesoscale modelling: Applications of amplitude equation descriptions
Hüter, C. and Nguyen, C.-D. and Spatschek, R. and Neugebauer, J.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 22 (2014) - 2014 • 60
Representing potential energy surfaces by high-dimensional neural network potentials
Behler, J.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 26 (2014) - 2014 • 59
Convergence of an analytic bond-order potential for collinear magnetism in Fe
Ford, M.E. and Drautz, R. and Hammerschmidt, T. and Pettifor, D.G.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 22 (2014) - 2014 • 58
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 • 57
Liquid-solid interfaces: Structure and dynamics from spectroscopy and simulations
Gaigeot, M.-P. and Sulpizi, M.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 26 (2014) - 2014 • 56
Interaction of charged amino-acid side chains with ions: An optimization strategy for classical force fields
Kahlen, J. and Salimi, L. and Sulpizi, M. and Peter, C. and Donadio, D.
JOURNAL OF PHYSICAL CHEMISTRY B. Volume: 118 (2014) - 2014 • 55
Tribenzotriquinacene receptors for C60 fullerene rotors: Towards C3 symmetrical chiral stators for unidirectionally operating nanoratchets
Bredenkötter, B. and Grzywa, M. and Alaghemandi, M. and Schmid, R. and Herrebout, W. and Bultinck, P. and Volkmer, D.
CHEMISTRY - A EUROPEAN JOURNAL. Volume: 20 (2014) - 2014 • 54
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 • 53
Intrinsic acidity of surface sites in calcium silicate hydrates and its implication to their electrokinetic properties
Churakov, S.V. and Labbez, C. and Pegado, L. and Sulpizi, M.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 118 (2014) - 2013 • 52
Maintaining the equipartition theorem in small heterogeneous molecular dynamics ensembles
Siboni, N.H. and Raabe, D. and Varnik, F.
PHYSICAL REVIEW E - STATISTICAL, NONLINEAR, AND SOFT MATTER PHYSICS. Volume: 87 (2013) - 2013 • 51
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 • 50
Breakdown of Stokes-Einstein relation in the supercooled liquid state of phase change materials [Phys. Status Solidi B 249, No. 10, 1880-1885 (2012)]
Sosso, G.C. and Behler, J. and Bernasconi, M.
PHYSICA STATUS SOLIDI (B) BASIC RESEARCH. Volume: 250 (2013) - 2013 • 49
Mechanisms of anisotropic friction in nanotwinned Cu revealed by atomistic simulations
Zhang, J.J. and Hartmaier, A. and Wei, Y.J. and Yan, Y.D. and Sun, T.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 21 (2013) - 2013 • 48
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 • 47
On the crystallographic anisotropy of nanoindentation in pseudoelastic NiTi
Pfetzing-Micklich, J. and Somsen, C. and Dlouhy, A. and Begau, C. and Hartmaier, A. and Wagner, M.F.-X. and Eggeler, G.
ACTA MATERIALIA. Volume: 61 (2013) - 2013 • 46
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 • 45
Single-particle fluctuations and directional correlations in driven hard-sphere glasses
Mandal, S. and Chikkadi, V. and Nienhuis, B. and Raabe, D. and Schall, P. and Varnik, F.
PHYSICAL REVIEW E - STATISTICAL, NONLINEAR, AND SOFT MATTER PHYSICS. Volume: 88 (2013) - 2013 • 44
Understanding the microscopic origin of gold nanoparticle anisotropic growth from molecular dynamics simulations
Meena, S.K. and Sulpizi, M.
LANGMUIR. Volume: 29 (2013) - 2013 • 43
Neural network potentials for metals and oxides - First applications to copper clusters at zinc oxide
Artrith, N. and Hiller, B. and Behler, J.
PHYSICA STATUS SOLIDI (B) BASIC RESEARCH. Volume: 250 (2013) - 2013 • 42
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 • 41
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) - 2013 • 40
Methanol synthesis on ZnO from molecular dynamics
Frenzel, J. and Kiss, J. and Nair, N. N. and Meyer, B. and Marx, D.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS. Volume: 250 (2013) - 2013 • 39
Thermodynamic modeling of chromium: Strong and weak magnetic coupling
Körmann, F. and Grabowski, B. and Söderlind, P. and Palumbo, M. and Fries, S.G. and Hickel, T. and Neugebauer, J.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 25 (2013) - 2012 • 38
Mechanisms of crazing in glassy polymers revealed by molecular dynamics simulations
Mahajan, D.K. and Hartmaier, A.
PHYSICAL REVIEW E - STATISTICAL, NONLINEAR, AND SOFT MATTER PHYSICS. Volume: 86 (2012) - 2012 • 37
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 • 36
Heterogeneous shear in hard sphere glasses
Mandal, S. and Gross, M. and Raabe, D. and Varnik, F.
PHYSICAL REVIEW LETTERS. Volume: 108 (2012) - 2012 • 35
Flow and Rheological Response of Model Glasses
Varnik, F. and Mandal, S. and Gross, M.
TRANSACTIONS OF THE INDIAN CERAMIC SOCIETY. Volume: 71 (2012) - 2012 • 34
Continuum simulation of the evolution of dislocation densities during nanoindentation
Engels, P. and Ma, A. and Hartmaier, A.
INTERNATIONAL JOURNAL OF PLASTICITY. Volume: 38 (2012) - 2012 • 33
Molecular dynamics and experimental study of conformation change of poly(N -isopropylacrylamide) hydrogels in mixtures of water and methanol
Walter, J. and Sehrt, J. and Vrabec, J. and Hasse, H.
JOURNAL OF PHYSICAL CHEMISTRY B. Volume: 116 (2012) - 2012 • 32
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 • 31
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 • 30
A novel approach to study dislocation density tensors and lattice rotation patterns in atomistic simulations
Begau, C. and Hua, J. and Hartmaier, A.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS. Volume: 60 (2012) - 2012 • 29
Oxide/water interfaces: How the surface chemistry modifies interfacial water properties
Gaigeot, M.-P. and Sprik, M. and Sulpizi, M.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 24 (2012) - 2012 • 28
Atomistic simulation of the influence of nanomachining-induced deformation on subsequent nanoindentation
Zhang, J.J. and Sun, T. and Hartmaier, A. and Yan, Y.D.
COMPUTATIONAL MATERIALS SCIENCE. Volume: 59 (2012) - 2012 • 27
A scheme to combine molecular dynamics and dislocation dynamics
Brinckmann, S. and Mahajan, D.K. and Hartmaier, A.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. Volume: 20 (2012) - 2012 • 26
Thermodynamic and physical properties of FeAl and Fe 3Al: An atomistic study by EAM simulation
Ouyang, Y. and Tong, X. and Li, C. and Chen, H. and Tao, X. and Hickel, T. and Du, Y.
PHYSICA B: CONDENSED MATTER. Volume: 407 (2012) - 2011 • 25
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 • 24
Atomistic processes of dislocation generation and plastic deformation during nanoindentation
Begau, C. and Hartmaier, A. and George, E.P. and Pharr, G.M.
ACTA MATERIALIA. Volume: 59 (2011) - 2011 • 23
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 134 (2011) - 2011 • 22
Molecular dynamics simulation study of microstructure evolution during cyclic martensitic transformations
Kastner, O. and Eggeler, G. and Weiss, W. and Ackland, G.J.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS. Volume: 59 (2011) - 2011 • 21
Robustness and optimal use of design principles of arthropod exoskeletons studied by ab initio-based multiscale simulations
Nikolov, S. and Fabritius, H. and Petrov, M. and Friák, M. and Lymperakis, L. and Sachs, C. and Raabe, D. and Neugebauer, J.
JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS. Volume: 4 (2011) - 2011 • 20
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 • 19
On the formation of vacancies by edge dislocation dipole annihilation in fatigued copper
Brinckmann, S. and Sivanesapillai, R. and Hartmaier, A.
INTERNATIONAL JOURNAL OF FATIGUE. Volume: 33 (2011) - 2011 • 18
Thermodynamics and molecular dynamics investigation of a possible new critical size for surface and inner cohesive energy of Al nanoparticles
Chamaani, A. and Marzbanrad, E. and Rahimipour, M. R. and Yaghmaee, M. S. and Aghaei, A. and Kamachali, R. D. and Behnamian, Y.
JOURNAL OF NANOPARTICLE RESEARCH. Volume: 13 (2011) - 2011 • 17
Influence of dislocation density on the pop-in behavior and indentation size effect in CaF2 single crystals: Experiments and molecular dynamics simulations
Lodes, M.A. and Hartmaier, A. and Göken, M. and Durst, K.
ACTA MATERIALIA. Volume: 59 (2011) - 2011 • 16
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 • 15
NMR studies of benzene mobility in metal-organic framework MOF-5
Hertel, S. and Wehring, M. and Amirjalayer, S. and Gratz, M. and Lincke, J. and Krautscheid, H. and Schmid, R. and Stallmach, F.
EPJ APPLIED PHYSICS. Volume: 55 (2011) - 2011 • 14
Absolute pK a values and solvation structure of amino acids from density functional based molecular dynamics simulation
Mangold, M. and Rolland, L. and Costanzo, F. and Sprik, M. and Sulpizi, M. and Blumberger, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION. Volume: 7 (2011) - 2010 • 13
Nonlinear reaction coordinate analysis in the reweighted path ensemble
Lechner, W. and Rogal, J. and Juraszek, J. and Ensing, B. and Bolhuis, P.G.
JOURNAL OF CHEMICAL PHYSICS. Volume: 133 (2010) - 2010 • 12
The reweighted path ensemble
Rogal, J. and Lechner, W. and Juraszek, J. and Ensing, B. and Bolhuis, P.G.
JOURNAL OF CHEMICAL PHYSICS. Volume: 133 (2010) - 2010 • 11
Development of a method to determine Burgers vectors from atomistic data
Hua, J. and Hartmaier, A.
JOURNAL OF PHYSICS: CONFERENCE SERIES. Volume: 240 (2010) - 2010 • 10
Semidilute polymer solutions at equilibrium and under shear flow
Huang, C.-C. and Winkler, R.G. and Sutmann, G. and Gompper, G.
MACROMOLECULES. Volume: 43 (2010) - 2010 • 9
Experimental and computer simulation determination of the structural changes occurring through the liquid-glass transition in Cu-Zr alloys
Mendelev, M.I. and Kramer, M.J. and Ott, R.T. and Sordelet, D.J. and Besser, M.F. and Kreyssig, A. and Goldman, A.I. and Wessels, V. and Sahu, K.K. and Kelton, K.F. and Hyers, R.W. and Canepari, S. and Rogers, J.R.
PHILOSOPHICAL MAGAZINE. Volume: 90 (2010) - 2010 • 8
Multiscale simulations on the grain growth process in nanostructured materials
Kamachali, R.D. and Hua, J. and Steinbach, I. and Hartmaier, A.
INTERNATIONAL JOURNAL OF MATERIALS RESEARCH. Volume: 101 (2010) - 2010 • 7
Influence of crystal anisotropy on elastic deformation and onset of plasticity in nanoindentation: A simulational study
Ziegenhain, G. and Urbassek, H.M. and Hartmaier, A.
JOURNAL OF APPLIED PHYSICS. Volume: 107 (2010) - 2010 • 6
Molecular dynamics simulations of the shape memory effect in a chain of Lennard-Jones crystals
Kastner, O. and Eggeler, G.
MULTIDISCIPLINE MODELING IN MATERIALS AND STRUCTURES. Volume: 6 (2010) - 2010 • 5
High-throughput parallel-I/O using sionlib for mesoscopic particle dynamics simulations on massively parallel computers
Freche, J. and Frings, W. and Sutmann, G.
ADVANCES IN PARALLEL COMPUTING. Volume: 19 (2010) - 2010 • 4
Acidity constants from DFT-based molecular dynamics simulations
Sulpizi, M. and Sprik, M.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 22 (2010) - 2010 • 3
Particle based simulations of complex systems with MP2C: Hydrodynamics and electrostatics
Sutmann, G. and Westphal, L. and Bolten, M.
AIP CONFERENCE PROCEEDINGS. Volume: 1281 (2010) - 2009 • 2
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) - 2009 • 1
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)