| Self-consistent calculations for semiconductors and insulators M Shishkin, G Kresse Physical Review B—Condensed Matter and Materials Physics 75 (23), 235102, 2007 | 1096 | 2007 |
| Implementation and performance of the frequency-dependent method within the PAW framework M Shishkin, G Kresse Physical Review B—Condensed Matter and Materials Physics 74 (3), 035101, 2006 | 1038 | 2006 |
| Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections M Shishkin, M Marsman, G Kresse Physical review letters 99 (24), 246403, 2007 | 841 | 2007 |
| Quasiparticle band structure based on a generalized Kohn-Sham scheme F Fuchs, J Furthmüller, F Bechstedt, M Shishkin, G Kresse Physical Review B—Condensed Matter and Materials Physics 76 (11), 115109, 2007 | 635 | 2007 |
| Structure of the ultrathin aluminum oxide film on NiAl (110) G Kresse, M Schmid, E Napetschnig, M Shishkin, L Kohler, P Varga Science 308 (5727), 1440-1442, 2005 | 449 | 2005 |
| Oxygen-deficient line defects in an ultrathin aluminum oxide film M Schmid, M Shishkin, G Kresse, E Napetschnig, P Varga, M Kulawik, ... Physical review letters 97 (4), 046101, 2006 | 147 | 2006 |
| Oxidation of H2, CH4, and CO Molecules at the Interface between Nickel and Yttria-Stabilized Zirconia: A Theoretical Study Based on DFT M Shishkin, T Ziegler The Journal of Physical Chemistry C 113 (52), 21667-21678, 2009 | 124 | 2009 |
| The Oxidation of H2 and CH4 on an Oxygen-Enriched Yttria-Stabilized Zirconia Surface: A Theoretical Study Based on Density Functional Theory M Shishkin, T Ziegler The Journal of Physical Chemistry C 112 (49), 19662-19669, 2008 | 86 | 2008 |
| Hydrogen oxidation at the Ni/yttria-stabilized zirconia interface: a study based on density functional theory M Shishkin, T Ziegler The Journal of Physical Chemistry C 114 (25), 11209-11214, 2010 | 83 | 2010 |
| On the active surface state of nickel‐ceria solid oxide fuel cell anodes during methane electrooxidation V Papaefthimiou, M Shishkin, DK Niakolas, M Athanasiou, YT Law, ... Advanced Energy Materials 3 (6), 762-769, 2013 | 76 | 2013 |
| The Electronic Structure and Chemical Properties of a Ni/CeO2 Anode in a Solid Oxide Fuel Cell: A DFT + U Study M Shishkin, T Ziegler The Journal of Physical Chemistry C 114 (49), 21411-21416, 2010 | 62 | 2010 |
| Self-consistent parametrization of DFT + framework using linear response approach: Application to evaluation of redox potentials of battery cathodes M Shishkin, H Sato Physical Review B 93 (8), 085135, 2016 | 51 | 2016 |
| Direct modeling of the electrochemistry in the three-phase boundary of solid oxide fuel cell anodes by density functional theory: a critical overview M Shishkin, T Ziegler Physical Chemistry Chemical Physics 16 (5), 1798-1808, 2014 | 47 | 2014 |
| Phase evolution of electrochemically potassium intercalated graphite H Onuma, K Kubota, S Muratsubaki, W Ota, M Shishkin, H Sato, ... Journal of Materials Chemistry A 9 (18), 11187-11200, 2021 | 41 | 2021 |
| Coke-Tolerant Ni/BaCe1–xYxO3−δ Anodes for Solid Oxide Fuel Cells: DFT+U Study M Shishkin, T Ziegler The Journal of Physical Chemistry C 117 (14), 7086-7096, 2013 | 33 | 2013 |
| Unraveling the Role of Doping in Selective Stabilization of NaMnO2 Polymorphs: Combined Theoretical and Experimental Study M Shishkin, S Kumakura, S Sato, K Kubota, S Komaba, H Sato Chemistry of Materials 30 (4), 1257-1264, 2018 | 31 | 2018 |
| DFT+ U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments M Shishkin, H Sato The Journal of Chemical Physics 151 (2), 2019 | 27 | 2019 |
| Structural, electronic, stability and reduction properties of perovskite surfaces: The case of rhombohedral BaCeO3 M Shishkin, T Ziegler Surface science 606 (13-14), 1078-1087, 2012 | 27 | 2012 |
| Planar self-interstitial in silicon MM De Souza, CK Ngw, M Shishkin, EMS Narayanan Physical review letters 83 (9), 1799, 1999 | 21 | 1999 |
| Ab Initio Study of Stability of Na2Fe2(SO4)3, a High Potential Na-Ion Battery Cathode Material M Shishkin, H Sato The Journal of Physical Chemistry C 121 (37), 20067-20074, 2017 | 18 | 2017 |