Projects of affiliated persons per year
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Dive into the research topics where Computational Materials Physics is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.
Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
Persons
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the Peak Assignment Problem in X-ray Photoelectron Spectroscopy with First Principles Calculations (MC BETTERXPS)
Maurer, R. (Project Lead)
4/05/26 → 31/12/27
Project: Research funding
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Ab-initio Unveiling of Relativistic Ordered Phases
Fiore Mosca, D. (Project Lead)
1/03/26 → 31/08/29
Project: Research funding
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Spin-orbit entangled anharmonic polarons
Franchini, C. (Project Lead)
1/02/25 → 31/01/29
Project: Research funding
Publications
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Ab initio calculations of the thermoelectric figure of merit within the relaxation-time approximation
Chaput, L. (Corresponding author), Miranda, H., Togo, A., Engel, M., Schlipf, M., Marsman, M. & Kresse, G., 1 Jan 2026, In: Physical Review B. 113, 1, 25 p., 014313.Publications: Contribution to journal › Article › Peer Reviewed
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Accurate Electron-Phonon Interactions from Advanced Density Functional Theory
Wang, Y., Engel, M., Lane, C., Zhang, Y. (Corresponding author), Miranda, H., Hou, L., Barbiellini, B., Markiewicz, R. S., Zhu, J. X., Kresse, G., Bansil, A., Sun, J. & Zhang, R., Jan 2026, In: PRX Energy. 5, 1, 18 p., 013002.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Accurate thermophysical properties of water using machine-learned potentials
Hilpert, T. (Corresponding author) & Kresse, G., 21 May 2026, In: Journal of Chemical Physics. 164, 19, 10 p., 194504.Publications: Contribution to journal › Article › Peer Reviewed
Open Access
Activities
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Disentangling electronic and phononic energy dissipation at non-contact junctions via first principles
Hörmann, L. (Speaker)
24 Sept 2026Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Topological design and atomic-scale growth control of functional 2D materials
Hörmann, L. (Speaker)
15 Sept 2026Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Polaron-induced transformation of magnetic exchange in 2D-magnets
Carbone, J. P. (Speaker)
28 Aug 2026Activity: Talks and presentations › Talk or oral contribution › Science to Science
Prizes
Press/Media
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Atomic motion captured on-the-fly by machine learning
Bokdam, M.
25/06/19
1 Media contribution
Press/Media: Research
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Geheimnisvolle Oberfläche
Diebold, U., Franchini, C. & Hao, X.
22/03/14
1 item of Media coverage
Press/Media: Research