Publications
Showing entries 201 - 220 out of 667
2019
Belviso F, Claerbout VEP, Comas-Vives A, Dalal NS, Fan FR, Filippetti A et al. Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications. Inorganic Chemistry. 2019 Nov 18;58(22):14939-14980. doi: 10.1021/acs.inorgchem.9b01785
Kruchinin SY. Non-Markovian pure dephasing in a dielectric excited by a few-cycle laser pulse. Physical Review A. 2019 Oct 29;100(4):043839. doi: 10.1103/PhysRevA.100.043839
Jia F, Kresse G, Franchini C, Liu P, Wang J, Stroppa A et al. Cubic and tetragonal perovskites from the random phase approximation. Physical Review Materials. 2019 Oct 2;3(10):103801. doi: 10.1103/PhysRevMaterials.3.103801
Jakub Z, Hulva J, Meier M, Bliem R, Kraushofer F, Setvin M et al. Local Structure and Coordination Define Adsorption in a Model Ir1/Fe3O4 Single-Atom Catalyst. Angewandte Chemie (International Edition). 2019 Sept 23;58(39):13961-13968. doi: 10.1002/anie.201907536
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 Sept 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 Sept 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 Sept 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 Sept 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
Showing entries 201 - 220 out of 667