Publications
Showing entries 161 - 180 out of 618
2019
Bourgund A, Lechner BAJ, Meier M, Franchini C, Parkinson GS, Heiz U et al. Influence of Local Defects on the Dynamics of O-H Bond Breaking and Formation on a Magnetite Surface. Journal of Physical Chemistry C. 2019 Aug 15;123(32):19742-19747. doi: 10.1021/acs.jpcc.9b05547
Ulreich M, Boatner LA, Sokolovic I, Reticcioli M, Stoeger B, Poelzleitner F et al. Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy. Physical Review Materials. 2019 Jul 24;3(7):075004. doi: 10.1103/PhysRevMaterials.3.075004
Jinnouchi R, Karsai F, Kresse G. On-the-fly machine learning force field generation: Application to melting points. Physical Review B. 2019 Jul 17;100(1):014105. doi: 10.1103/PhysRevB.100.014105
Ma JZ, Nie SM, Yi CJ, Jandke J, Shang T, Yao MY et al. Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd2As2. Science Advances. 2019 Jul 12;5(7):4718. doi: 10.1126/sciadv.aaw4718
Baimuratov AS, Martynenko I, Baranov A, Fedorov A, Rukhlenko ID, Kruchinin SY. Giant Stokes Shifts in AgInS2 Nanocrystals with Trapped Charge Carriers. Journal of Physical Chemistry C. 2019 Jul 4;123(26):16430-16438. doi: 10.1021/acs.jpcc.9b03537
Dobrovits S, Kim B, Reticcioli M, Toschi A, Khmelevskyi S, Franchini C. Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO3. Journal of Physics: Condensed Matter. 2019 Jun 19;31(24):244002. doi: 10.1088/1361-648X/ab0dc4
Wende F, Marsman M, Kim J, Vasilev F, Zhao Z, Steinke T. OpenMP in VASP: Threading and SIMD. International Journal of Quantum Chemistry. 2019 Jun 15;119(12):e25851. Epub 2018 Dec 19. doi: 10.1002/qua.25851
Jinnouchi R, Lahnsteiner J, Karsai F, Kresse G, Bokdam M. Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference. Physical Review Letters. 2019 Jun 7;122(22):225701. doi: 10.1103/PhysRevLett.122.225701
Rang M, Kresse G. First-principles study of the melting temperature of MgO. Physical Review B. 2019 May 10;99(18):184103. doi: 10.1103/PhysRevB.99.184103
Hummel F, Grüneis A, Kresse G, Ziesche P. Screened Exchange Corrections to the Random Phase Approximation from Many-Body Perturbation Theory. Journal of Chemical Theory and Computation. 2019 May;15(5):3223-3236. doi: 10.1021/acs.jctc.8b01247
Brandenburg JG, Zen A, Fitzner M, Ramberger B, Kresse G, Tsatsoulis T et al. Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods. The Journal of Physical Chemistry Letters. 2019 Feb 7;10(3):358-368. doi: 10.1021/acs.jpclett.8b03679
Hampel A, Liu P, Franchini C, Ederer C. Energetics of the coupled electronic–structural transition in the rare-earth nickelates. npj Quantum Materials. 2019 Feb 6;4(1):5. doi: 10.1038/s41535-019-0145-4
Reticcioli M, Sokolovic I, Schmid M, Diebold U, Setvin M, Franchini C. Interplay between Adsorbates and Polarons: CO on Rutile TiO2(110). Physical Review Letters. 2019 Jan 9;122(1):016805. doi: 10.1103/PhysRevLett.122.016805
Reticcioli M, Diebold U, Kresse G, Franchini C. Small Polarons in Transition Metal Oxides. In Handbook of Materials Modeling. Springer. 2019 Epub 2018 Dec 26. doi: 10.1007/978-3-319-50257-1_52-1
Kruchinin SY, Krausz F, Yakovlev VS. Theoretical framework for classification and prediction of ultrafast and strong-field phenomena in solids. EPJ Web of Conferences. 2019;205:04013. doi: 10.1051/epjconf/201920504013
2018
Karsai F, Humer M, Espen FL, Peter B, Kresse G. Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride. Physical Review B. 2018 Dec 26;98(23):235205. doi: 10.1103/PhysRevB.98.235205
Karsai F, Engel M, Kresse G, Flage-Larsen E. Electron-phonon coupling in semiconductors within the GW approximation. New Journal of Physics. 2018 Dec 14;20(12):123008. doi: 10.1088/1367-2630/aaf53f
Schüler M, Peil OE, Kraberger GJ, Pordzik R, Marsman M, Kresse G et al. Charge self-consistent many-body corrections using optimized projected localized orbitals. Journal of Physics: Condensed Matter. 2018 Nov 28;30(47):475901. doi: 10.1088/1361-648X/aae80a
Wieme J, Lejaeghere K, Kresse G, Van Speybroeck V. Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks. Nature Communications. 2018 Nov 21;9(1):4899. doi: 10.1038/s41467-018-07298-4
Dorner F, Sukurma Z, Dellago C, Kresse G. Melting Si: Beyond Density Functional Theory. Physical Review Letters. 2018 Nov 6;121(19):195701. doi: 10.1103/PhysRevLett.121.195701
Showing entries 161 - 180 out of 618