Publications by MPCDF
Journal Article (94)
1.
Journal Article
46 (5), e70059 (2025)
Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC Cluster. Journal of Computational Chemistry 2.
Journal Article
111 (8), 085114 (2025)
Full minimal coupling Maxwell-TDDFT: An ab initio framework for light-matter interaction beyond the dipole approximation. Physical Review B 3.
Journal Article
278, 120280 (2024)
3D deep learning for enhanced atom probe tomography analysis of nanoscale microstructures. Acta Materialia 4.
Journal Article
24 (8), 085002 (2024)
Investigation of WZ Sge-type Dwarf Nova ASASSN-19oc: Optical Spectroscopy and Multicolor Light Curve Analysis. Research in Astronomy and Astrophysics 5.
Journal Article
161 (2), 024112 (2024)
Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms. The Journal of Chemical Physics 6.
Journal Article
687, A127 (2024)
Supernova remnants of red supergiants: From barrels to loops. Astronomy and Astrophysics 7.
Journal Article
32 (6), 063301 (2024)
Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 8.
Journal Article
2024 (15), 3992 (2024)
High-confidence 3D template matching for cryo-electron tomography. Nature Communications 9.
Journal Article
3 (5), pgae160 (2024)
Fermionic quantum turbulence: Pushing the limits of high-performance computing. PNAS Nexus 10.
Journal Article
528 (4), pp. 6193 - 6209 (2024)
Collisions of red giants in galactic nuclei. Monthly Notices of the Royal Astronomical Society 11.
Journal Article
187 (5), pp. 1296 - 1311 (2024)
Rapid simulation of glycoprotein structures by grafting and steric exclusion of glycan conformer libraries. Cell 12.
Journal Article
44 (1), pp. 28 - 38 (2024)
RDMUC: Various Approaches to Research Data Repositories in Munich. ABI Technik 13.
Journal Article
681, A41 (2024)
Self-consistent magnetohydrodynamic simulation of jet launching in a neutron star – white dwarf merger. Astronomy and Astrophysics 14.
Journal Article
14 (1), 7410 (2023)
Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography. Nature Communications 15.
Journal Article
234, 115542 (2023)
Direct recognition of crystal structures via three-dimensional convolutional neural networks with high accuracy and tolerance to random displacements and missing atoms. Scripta Materialia 16.
Journal Article
295, 108973 (2023)
A performance portable implementation of the semi-Lagrangian algorithm in six dimensions. Computer Physics Communications 17.
Journal Article
13 (1), 14748 (2023)
Time-resolved plasmon-assisted generation of optical-vortex pulses. Scientific Reports 18.
Journal Article
30, 092302 (2023)
Electron inertia effects in 3D hybrid-kinetic collisionless plasma turbulence. Physics of Plasmas 19.
Journal Article
290, 108760 (2023)
Code modernization strategies for short-range non-bonded molecular dynamics simulations. Computer Physics Communications 20.
Journal Article
2 (2), 023010 (2023)
Electronic impurity doping of a 2D hybrid lead iodide perovskite by Bi and Sn. PRX Energy