- 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.
- 2023 • 232
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) - 2022 • 231
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 • 230
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 • 229
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 • 228
Enhanced dynamics in deep thermal cycling of a model glass
Bruns, M. and Varnik, F.
JOURNAL OF CHEMICAL PHYSICS. Volume: 156 (2022) - 2022 • 227
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 • 226
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 • 225
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 • 224
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 • 223
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 • 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
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 • 220
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) - 2022 • 219
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 • 218
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 • 217
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) - 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
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 • 214
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 • 213
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 • 212
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 • 211
Insights into lithium manganese oxide-water interfaces using machine learning potentials
Eckhoff, M. and Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 155 (2021) - 2021 • 210
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 • 209
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 • 208
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 • 207
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 • 206
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 • 205
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 • 204
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 • 203
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 • 202
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) - 2021 • 201
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 • 200
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 • 199
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 • 198
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 • 197
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 • 196
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 • 195
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 • 194
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 • 193
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 • 192
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 • 191
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 • 190
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) - 2020 • 189
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 • 188
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 • 187
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 • 186
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 • 185
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 • 184
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 • 183
Role of image charges in ionic liquid confined between metallic interfaces
Ntim, S. and Sulpizi, M.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. Volume: 22 (2020) - 2020 • 182
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 • 181
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 • 180
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 • 179
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 • 178
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 • 177
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 • 176
Prismatic Slip in Magnesium
Stricker, M. and Curtin, W.A.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 124 (2020) - 2020 • 175
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 • 174
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 • 173
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 • 172
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 • 171
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 • 170
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) - 2019 • 169
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 • 168
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 • 167
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 • 166
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 • 165
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 • 164
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 • 163
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 • 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
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 • 160
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 • 159
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 • 158
Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites
Keupp, J. and Schmid, R.
ADVANCED THEORY AND SIMULATIONS. Volume: 2 (2019) - 2019 • 157
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 • 156
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 • 155
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 • 154
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 • 153
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) - 2019 • 152
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 • 151
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 • 150
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 • 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
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 • 147
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 • 146
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) - 2018 • 145
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 • 144
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 • 143
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 • 142
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 • 141
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 • 140
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 • 139
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) - 2018 • 138
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 • 137
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 • 136
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 • 135
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 • 134
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 • 133
Molecular Dynamics Investigation of the Dielectric Decrement of Ion Solutions
Pache, D. and Schmid, R.
CHEMELECTROCHEM. Volume: 5 (2018) - 2018 • 132
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 • 131
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 • 130
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 • 129
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 • 128
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 • 127
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 • 126
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 • 125
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 • 124
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 • 123
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 • 122
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 • 121
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) - 2017 • 120
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 • 119
Self-Diffusion of Surface Defects at Copper-Water Interfaces
Kondati Natarajan, S. and Behler, J.
JOURNAL OF PHYSICAL CHEMISTRY C. Volume: 121 (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
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 • 116
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 • 115
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 • 114
Sum Frequency Generation Spectra from Velocity-Velocity Correlation Functions
Khatib, R. and Sulpizi, M.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 8 (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
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 • 111
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
Behler, J.
ANGEWANDTE CHEMIE - INTERNATIONAL EDITION. Volume: 56 (2017) - 2017 • 110
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 • 109
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 • 108
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 • 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
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 • 105
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 • 104
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) - 2016 • 103
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 • 102
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 • 101
High order path integrals made easy
Kapil, V. and Behler, J. and Ceriotti, M.
JOURNAL OF CHEMICAL PHYSICS. Volume: 145 (2016) - 2016 • 100
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 • 99
PKa at Quartz/Electrolyte Interfaces
Pfeiffer-Laplaud, M. and Gaigeot, M.-P. and Sulpizi, M.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. Volume: 7 (2016) - 2016 • 98
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 • 97
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 • 96
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 • 95
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 • 94
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 • 93
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 • 92
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 • 91
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 • 90
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 • 89
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 • 88
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) - 2016 • 87
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 • 86
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 • 85
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) - 2015 • 84
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 • 83
Constructing high-dimensional neural network potentials: A tutorial review
Behler, J.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. Volume: 115 (2015) - 2015 • 82
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 • 81
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 • 80
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 • 79
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 • 78
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 • 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
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) - 2015 • 75
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 • 74
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 • 73
Adaptive dynamic load-balancing with irregular domain decomposition for particle simulations
Begau, C. and Sutmann, G.
COMPUTER PHYSICS COMMUNICATIONS. Volume: 190 (2015) - 2015 • 72
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 • 71
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 • 70
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 • 69
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 • 68
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) - 2014 • 67
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 • 66
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 • 65
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 • 64
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) - 2014 • 63
Representing potential energy surfaces by high-dimensional neural network potentials
Behler, J.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 26 (2014) - 2014 • 62
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 • 61
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 • 60
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 • 59
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 • 58
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 • 57
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 • 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
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 • 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
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) - 2013 • 52
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 • 51
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 • 50
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 • 49
Understanding the microscopic origin of gold nanoparticle anisotropic growth from molecular dynamics simulations
Meena, S.K. and Sulpizi, M.
LANGMUIR. Volume: 29 (2013) - 2013 • 48
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 • 47
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 • 46
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 • 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
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 • 43
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 • 42
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 • 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
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) - 2013 • 39
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) - 2012 • 38
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 • 37
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 • 36
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 • 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
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 • 33
Heterogeneous shear in hard sphere glasses
Mandal, S. and Gross, M. and Raabe, D. and Varnik, F.
PHYSICAL REVIEW LETTERS. Volume: 108 (2012) - 2012 • 32
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 • 31
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 • 30
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 • 29
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 • 28
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 • 27
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) - 2012 • 26
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) - 2011 • 25
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 • 24
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 • 23
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) - 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
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 • 19
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 • 18
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 • 17
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
Behler, J.
JOURNAL OF CHEMICAL PHYSICS. Volume: 134 (2011) - 2011 • 16
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 • 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
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) - 2010 • 13
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 • 12
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 • 11
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) - 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
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 • 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
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 • 6
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 • 5
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 • 4
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 • 3
Acidity constants from DFT-based molecular dynamics simulations
Sulpizi, M. and Sprik, M.
JOURNAL OF PHYSICS CONDENSED MATTER. Volume: 22 (2010) - 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)