Publications
Showing entries 221 - 240 out of 631
2017
Govinda S, Kore BP, Bokdam M, Mahale P, Kumar A, Pal S et al. Behavior of Methylammonium Dipoles in MAPbX(3) (X = Br and I). The Journal of Physical Chemistry Letters. 2017 Sept 7;8(17):4113-4121. doi: 10.1021/acs.jpclett.7b01740
Al-Hamdani YS, Rossi M, Alfè D, Tsatsoulis T, Ramberger B, Brandenburg JG et al. Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. Journal of Chemical Physics. 2017 Jul 28;147(4):044710. doi: 10.1063/1.4985878
Dengg T, Razumovskiy V, Romaner L, Kresse G, Puschnig P, Spitaler J. Thermal expansion coefficient of WRe alloys from first principles. Physical Review B. 2017 Jul 26;96(3):035148. doi: 10.1103/PhysRevB.96.035148
Libisch F, Marsman M, Burgdörfer J, Kresse G. Embedding for bulk systems using localized atomic orbitals. Journal of Chemical Physics. 2017 Jul 21;147(3):034110. doi: 10.1063/1.4993795
Di Sante D, Das PK, Bigi C, Ergönenc Z, N. G, Krieger JA et al. Three-Dimensional Electronic Structure of the Type-II Weyl Semimetal WTe2. Physical Review Letters. 2017 Jul 14;119(2):026403. doi: 10.1103/PhysRevLett.119.026403
Smolyanyuk A, Boeri L, Franchini C. Ab initio prediction of the high-pressure phase diagram of BaBiO3. Physical Review B. 2017 Jul 5;96(3):035103. doi: 10.1103/PhysRevB.96.035103
Tomczak JM, Liu P, Toschi A, Kresse G, Held K. Merging GW with DMFT and non-local correlations beyond. European Physical Journal. Special Topics. 2017 Jul;226(11):2565-2590. doi: 10.1140/epjst/e2017-70053-1
Reticcioli M, Profeta G, Franchini C, Continenza A. Ru doping in iron-based pnictides: The "unfolded" dominant role of structural effects for superconductivity. Physical Review B. 2017 Jun 20;95(21):214510. doi: 10.1103/PhysRevB.95.214510
He J, Franchini C, Rondinelli JM. Ferroelectric Oxides with Strong Visible-Light Absorption from Charge Ordering. Chemistry of Materials. 2017 Mar 28;29(6):2445–2451. Epub 2016 Oct 26. doi: 10.1021/acs.chemmater.6b03486
Schäfer T, Ramberger B, Kresse G. Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis. Journal of Chemical Physics. 2017 Mar 14;146(10):104101. doi: 10.1063/1.4976937
Ramberger B, Schäfer T, Kresse G. Analytic Interatomic Forces in the Random Phase Approximation. Physical Review Letters. 2017 Mar 7;118(10):106403. doi: 10.1103/PhysRevLett.118.106403
Kim B, Liu P, Franchini C. Dimensionality-strain phase diagram of strontium iridates. Physical Review B. 2017 Mar 7;95(11):115111. doi: 10.1103/PhysRevB.95.115111
Sander T, Kresse G. Macroscopic dielectric function within time-dependent density functional theory-Real time evolution versus the Casida approach. Journal of Chemical Physics. 2017 Feb 14;146(6):064110. doi: 10.1063/1.4975193
de Wijs GA, Laskowski R, Blaha P, Havenith RWA, Kresse G, Marsman M. NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations. Journal of Chemical Physics. 2017 Feb 14;146(6):064115. doi: 10.1063/1.4975122
Benco L. Adsorption of small molecules on the [Zn-Zn]2+linkage in zeolite. A DFT study of ferrierite. Surface Science. 2017 Feb;656:115-125. doi: 10.1016/j.susc.2016.10.011
Maggio E, Liu P, van Setten MJ, Kresse G. GW100: A Plane Wave Perspective for Small Molecules. Journal of Chemical Theory and Computation. 2017 Feb;13(2):635-648. doi: 10.1021/acs.jctc.6b01150
Kim B, Liu P, Franchini C. Magnetic properties of bilayer Sr3Ir2O7: role of epitaxial strain and oxygen vacancies. Physical Review B. 2017 Jan 6;95(2):024406. doi: 10.1103/PhysRevB.95.024406
Kim B, Khmelevskyi S, Mazin II, Agterberg DF, Franchini C. Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor Sr2RuO4. npj Quantum Materials. 2017;2(1):37. doi: 10.1038/s41535-017-0041-8
Wende F, Marsman M, Zhao Z, Kim J. Porting VASP from MPI to MPI+OpenMP [SIMD]: optimization strategies, insights and feature proposals. In DeSupinski BR, Olivier SL, Terboven C, Chapman BM, Muller MS, editors, Scaling OpenMP for Exascale Performance and Portability - 13th International Workshop on OpenMP, IWOMP 2017, Proceedings. Vol. 10468 LNCS. Springer. 2017. p. 107-122. (Lecture Notes in Computer Science, Vol. 10468 LNCS). doi: 10.1007/978-3-319-65578-9_8
2016
Lahnsteiner J, Kresse G, Kumar A, Sarma DD, Franchini C, Bokdam M. Room Temperature Dynamic Correlation between Methylammonium Molecules in Lead-Iodine Based Perovskites: an Ab-initio Molecular Dynamics Perspective. Physical Review B. 2016 Dec 28;94(21):214114 . doi: 10.1103/PhysRevB.94.214114
Showing entries 221 - 240 out of 631