Publications
Showing entries 101 - 120 out of 615
2021
Franchini C, Reticcioli M, Setvín M, Diebold U. Polarons in materials. Nature Reviews Materials. 2021 Jul;6(7):560–586. Epub 2021 Mar 19. doi: 10.1038/s41578-021-00289-w
Dirnberger D, Kresse G, Franchini C, Reticcioli M. Electronic State Unfolding for Plane Waves: Energy Bands, Fermi Surfaces, and Spectral Functions. Journal of Physical Chemistry C. 2021 Jun 17;125(23):12921–12928. doi: 10.1021/acs.jpcc.1c02318
Tapavicza E, von Rudorff GF, De Haan DO, Contin M, George C, Riva M et al. Elucidating an Atmospheric Brown Carbon Species-Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning. Environmental Science & Technology. 2021 Jun 15;55(12):8447-8457. doi: 10.1021/acs.est.1c00885
Liu P, Verdi C, Karsai F, Kresse G. α−β phase transition of zirconium predicted by on-the-fly machine-learned force field. Physical Review Materials. 2021 May 24;5(5):053804. doi: 10.1103/PhysRevMaterials.5.053804
Veliz JCSV, Koner D, Schwilk M, Bemish RJ, Meuwly M. The C(
3P) + O
2(
3Σ
g
-) → CO
2↔ CO(
1Σ
+) + O(
1D)/O(
3P) reaction: thermal and vibrational relaxation rates from 15 K to 20 000 K. Physical Chemistry Chemical Physics. 2021 May 21;23(19):11251–11263. Epub 2021 Apr 12. doi: 10.1039/d1cp01101d
von Rudorff GF, von Lilienfeld OA. Simplifying inverse materials design problems for fixed lattices with alchemical chirality. Science Advances. 2021 May 19;7(21). doi: 10.1126/sciadv.abf1173
Ceriotti M, Clementi C, Anatole von Lilienfeld O. Machine learning meets chemical physics. Journal of Chemical Physics. 2021 Apr 28;154(16):160401. Epub 2021 Apr 23. doi: 10.1063/5.0051418
Riemelmoser S, Kaltak M, Kresse G. Optimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation. Journal of Chemical Physics. 2021 Apr 21;154(15):154103. Epub 2021 Apr 16. doi: 10.1063/5.0045400
Weinreich J, Browning NJ, Von Lilienfeld OA. Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation. Journal of Chemical Physics. 2021 Apr 7;154(13):134113. doi: 10.1063/5.0041548
Wolloch M, Süss D. Strain-induced control of magnetocrystalline anisotropy energy in FeCo thin films. Journal of Magnetism and Magnetic Materials. 2021 Mar 15;522:167542. doi: 10.1016/j.jmmm.2020.167542
Förg M, Baimuratov AS, Kruchinin SY, Vovk IA, Scherzer J, Förste J et al. Moiré excitons in MoSe2-WSe2 heterobilayers and heterotrilayers. Nature Communications. 2021 Mar 12;12(1):1656. doi: 10.1038/s41467-021-21822-z
Jinnouchi R, Karsai F, Verdi C, Kresse G. First-principles hydration free energies of oxygenated species at water-platinum interfaces. Journal of Chemical Physics. 2021 Mar 7;154(9):094107. doi: 10.1063/5.0036097
Ramberger B, Kresse G. New insights into the 1D carbon chain through the RPA. Physical Chemistry Chemical Physics. 2021 Mar 7;23(9):5254-5260. doi: 10.1039/d0cp06607a
Liu P, Franchini C. Advanced First-Principle Modeling of RelativisticRuddlesden—Popper Strontium Iridates. Applied Sciences (Switzerland). 2021 Mar 2;11(6):2527. doi: 10.3390/app11062527
Fiore Mosca D, Pourovskii LV, Kim BH, Liu P, Sanna S, Boscherini F et al. Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a Jeff= 3/2 insulator. Physical Review B. 2021 Mar 1;103(10):104401. doi: 10.1103/PhysRevB.103.104401
Grüninger H, Bokdam M, Leupold N, Tinnemans P, Moos R, De Wijs GA et al. Microscopic (Dis)order and Dynamics of Cations in Mixed FA/MA Lead Halide Perovskites. Journal of Physical Chemistry C. 2021 Jan 28;125(3):1742-1753. doi: 10.1021/acs.jpcc.0c10042
Hulva J, Meier M, Bliem R, Jakub Z, Kraushofer F, Schmid M et al. Unraveling CO adsorption on model single-atom catalysts. Science. 2021 Jan 22;371(6527):375-379. doi: 10.1126/science.abe5757
Ellinger F, Franchini C, Bellini V. Magnetic 3d adatoms on free-standing and Ni(111)-supported graphene. Physical Review Materials. 2021 Jan 12;5(1):014406. doi: 10.1103/PhysRevMaterials.5.014406
Minkowski M, Hummer K, Dellago C. Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential based molecular dynamics simulations. Journal of Physics: Condensed Matter. 2021 Jan 6;33(1):015901. doi: 10.1088/1361-648X/abb740
Schäfer T, Libisch F, Kresse G, Grüneis A. Local embedding of coupled cluster theory into the random phase approximation using plane waves. Journal of Chemical Physics. 2021 Jan 6;154(1):011101. doi: 10.1063/5.0036363
Showing entries 101 - 120 out of 615