Self-consistent 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 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 + 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–x Yx 3−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 Na2 Fe2 (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