Publications
Showing entries 141 - 160 out of 603
2019
Khan SA, Rehman G, Ahmad I, Maqbool M, Franchini C, Amin B. Intriguing electronic and optical properties of M2CX2 (M = Mo, W; X = O, F) MXenes and their van der Waals heterostructures. Chemical Physics Letters. 2019 Sep 16;731:136614. doi: 10.1016/j.cplett.2019.136614
Michl J, Sega M, Dellago C. Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulations. Journal of Chemical Physics. 2019 Sep 14;151(10):104502. doi: 10.1063/1.5116540
Lahnsteiner J, Jinnouchi R, Bokdam M. Long-range order imposed by short-range interactions in methylammonium lead iodide: Comparing point-dipole models to machine-learning force fields. Physical Review B. 2019 Sep 12;100(9):094106. doi: 10.1103/PhysRevB.100.094106
Klimin SN, Tempere J, Devreese JT, He J, Franchini C, Kresse G. Superconductivity in SrTiO3: Dielectric Function Method for Non-Parabolic Bands. Journal of Superconductivity and Novel Magnetism. 2019 Sep 1;32(9):2739-2744. doi: 10.1007/s10948-019-5029-0
Dudarev SL, Liu P, Andersson DA, Stanek CR, Ozaki T, Franchini C. Parametrization of LSDA+U for noncollinear magnetic configurations: Multipolar magnetism in UO2. Physical Review Materials. 2019 Aug 19;3(8):083802. doi: 10.1103/PhysRevMaterials.3.083802
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
Showing entries 141 - 160 out of 603