@article{Grieshammer2021,
  author    = {Grieshammer, S.},
  title     = {The effect of defect interactions on the reduction of doped ceria},
  series = {Phys. Chem. Chem. Phys},
  volume    = {23},
  journal   = {Phys. Chem. Chem. Phys},
  doi       = {10.1039/d1cp00925g},
  pages     = {10321 -- 10325},
  year      = {2021},
  language  = {en}
}
@article{MrozHartwigNeitzelGrieshammer2023,
  author    = {Mroz, D. and Hartwig, J. and Neitzel-Grieshammer, S.},
  title     = {First Principles Study of Decomposition Reactions in the Electrolyte System Ethylene Carbonate and Lithium Hexafluorophosphat},
  series = {ECS Adv},
  volume    = {2},
  journal   = {ECS Adv},
  doi       = {10.1149/2754-2734/acf8d8},
  year      = {2023},
  language  = {en}
}
@article{WinterhoffNeitzelGrieshammer2023,
  author    = {Winterhoff, G. and Neitzel-Grieshammer, S.},
  title     = {A review of proton migration and interaction energies in doped barium zirconate},
  series = {Solid State Ionics},
  volume    = {397},
  journal   = {Solid State Ionics},
  doi       = {10.1016/j.ssi.2023.116231},
  pages     = {116231},
  year      = {2023},
  language  = {en}
}
@article{SchuettKuhnNeitzelGrieshammer2023,
  author    = {Schuett, J. and Kuhn, A. and Neitzel-Grieshammer, S.},
  title     = {Predicting the Na+ ion transport properties of NaSICON materials using density functional theory and Kinetic Monte Carlo},
  series = {J. Mater. Chem. A},
  volume    = {11},
  journal   = {J. Mater. Chem. A},
  doi       = {10.1039/d3ta00440f},
  pages     = {9160},
  year      = {2023},
  language  = {en}
}
@article{NeitzelGrieshammer2023,
  author    = {Neitzel-Grieshammer, S.},
  title     = {First principles approach for promising oxide ion conducting ABGa3O7 melilite structures},
  series = {Phys. Chem. Chem. Phys},
  volume    = {25},
  journal   = {Phys. Chem. Chem. Phys},
  doi       = {10.1039/d2cp05978a},
  pages     = {7028},
  year      = {2023},
  language  = {en}
}
@article{SchultzeSchuettKnappeetal.2022,
  author    = {Schultze, T. and Schuett, J. and Knappe, M. and Neitzel-Grieshammer, S.},
  title     = {Theoretical Modeling of Oxide Ion Conductivity in Doped LaSrGa3O7 Melilites},
  doi       = {10.1021/acs.jpcc.2c05768},
  year      = {2022},
  language  = {en}
}
@article{SchuettPescherNeitzelGrieshammer2022,
  author    = {Sch{\"u}tt, J. and Pescher, F. and Neitzel-Grieshammer, S.},
  title     = {The origin of high Na+ ion conductivity in Na1+xZr2SixP3-xO12 NASICON materials},
  series = {Phys. Chem. Chem. Phys},
  volume    = {24},
  journal   = {Phys. Chem. Chem. Phys},
  doi       = {10.1039/D2CP03621E},
  pages     = {22154},
  year      = {2022},
  language  = {en}
}
@article{RossbachNeitzelGrieshammer2022,
  author    = {Roßbach, A. and Neitzel-Grieshammer, S.},
  title     = {Preparation, characterization and conductivity of NASICON-type Li1+xM(III)xTi2-x(PO4)3 (M(III)= Al, Cr, Fe; 0.5 ≤ x ≤ 2.0) materials via modern, scalable synthesis routes},
  series = {Open Ceram},
  volume    = {9},
  journal   = {Open Ceram},
  doi       = {10.1016/j.oceram.2022.100231},
  pages     = {100231},
  year      = {2022},
  language  = {en}
}
@article{MomenzadehGrieshammerBelovaetal.2021,
  author    = {Momenzadeh, L. and Grieshammer, S. and Belova, I. and Murch, G.},
  title     = {An overview of thermotransport in fluorite-related ionic oxides},
  series = {Z. Phys. Chem},
  volume    = {236},
  journal   = {Z. Phys. Chem},
  doi       = {10.1515/zpch-2021-3107},
  pages     = {1103 -- 1124},
  year      = {2021},
  language  = {en}
}
@article{GrieshammerEisele2021,
  author    = {Grieshammer, S. and Eisele, S.},
  title     = {Kinetic Monte Carlo Simulations for Solid State Ionics: Case Studies with the MOCASSIN Program, Diff},
  series = {Foundation},
  volume    = {29},
  journal   = {Foundation},
  doi       = {10.4028/www.scientific.net/DF.29.117},
  pages     = {117 -- 142},
  year      = {2021},
  language  = {en}
}
@article{HarringtonKimSasakietal.2021,
  author    = {Harrington, G. and Kim, S. and Sasaki, K. and Tuller, H. and Grieshammer, S.},
  title     = {Strain-modified ionic conductivity in rare-earth substituted ceria: Effects of migration direction, barriers, and defect-interactions},
  series = {J. Mater. Chem. A},
  volume    = {9},
  journal   = {J. Mater. Chem. A},
  doi       = {10.1039/D0TA12150A},
  pages     = {8630 -- 8643},
  year      = {2021},
  language  = {en}
}
@article{GrieshammerBelovaMurch2021,
  author    = {Grieshammer, S. and Belova, I.V. and Murch, G.E.},
  title     = {Thermodiffusion and ion transport in doped ceria by molecular dynamics simulations},
  series = {Acta Mater},
  volume    = {210},
  journal   = {Acta Mater},
  doi       = {10.1016/j.actamat.2021.116802},
  pages     = {116802},
  year      = {2021},
  language  = {en}
}
@article{EiseleDraberGrieshammer2021,
  author    = {Eisele, S. and Draber, F.M. and Grieshammer, S.},
  title     = {The Effect of Ionic Defect Interactions on the Hydration of Yttrium-Doped Barium Zirconate, Phys},
  series = {Chem. Chem. Phys},
  volume    = {23},
  journal   = {Chem. Chem. Phys},
  doi       = {10.1039/D0CP06587K},
  pages     = {4882 -- 4891},
  year      = {2021},
  language  = {en}
}
@article{HeinGropeKoettgenetal.2021,
  author    = {Hein, P. and Grope, B.O.H. and Koettgen, J. and Grieshammer, S. and Martin, M.},
  title     = {Kinetic Monte Carlo simulations of ionic conductivity in oxygen ion conductors},
  series = {Mater. Chem. Phys},
  volume    = {257},
  journal   = {Mater. Chem. Phys},
  doi       = {10.1016/j.matchemphys.2020.123767},
  pages     = {123767},
  year      = {2021},
  language  = {en}
}
@article{KoettgenGrieshammerDuecketal.2020,
  author    = {Koettgen, J. and Grieshammer, S. and D{\"u}ck, G. and Ulbrich, G. and Lerch, M. and Martin, M.},
  title     = {Ab initio and experimental conductivity in Sm-Zr and Gd-Zr co-doped ceria},
  series = {Solid State Ionics},
  volume    = {355},
  journal   = {Solid State Ionics},
  doi       = {10.1016/j.ssi.2020.115422},
  pages     = {115422},
  year      = {2020},
  language  = {en}
}
@article{EiseleGrieshammer2020,
  author    = {Eisele, S. and Grieshammer, S.},
  title     = {MOCASSIN: Metropolis and kinetic Monte Carlo for solid Electrolytes},
  series = {J. Comput. Chem},
  volume    = {41},
  journal   = {J. Comput. Chem},
  doi       = {10.1002/jcc.26418},
  pages     = {2663 -- 2677},
  year      = {2020},
  language  = {en}
}
@article{GrieshammerMomenzadehdBelovaetal.2020,
  author    = {Grieshammer, S. and Momenzadehd, L. and Belova, I.V. and Murch, G.E.},
  title     = {Ionic and thermal conductivity of pure and doped ceria by molecular dynamics},
  series = {Solid State Ionics},
  volume    = {355},
  journal   = {Solid State Ionics},
  doi       = {10.1016/j.ssi.2020.115424},
  pages     = {115424},
  year      = {2020},
  language  = {en}
}
@article{SchuettSchultzeGrieshammer2020,
  author    = {Sch{\"u}tt, J. and Schultze, T. and Grieshammer, S.},
  title     = {Oxygen ion migration and conductivity in LaSrGa3O7 melilites from first principles},
  series = {Chem. Mater},
  volume    = {32},
  journal   = {Chem. Mater},
  doi       = {10.1021/acs.chemmater.9b04599},
  pages     = {4442 -- 4450},
  year      = {2020},
  language  = {en}
}
@article{DraberAderArnoldetal.2020,
  author    = {Draber, F.M. and Ader, C. and Arnold, J. and Eisele, S. and Grieshammer, S. and Yamaguchi, S. and Martin, M.},
  title     = {Nanoscale percolation in doped BaZrO3 for high proton mobility},
  series = {Nature Mater},
  volume    = {19},
  journal   = {Nature Mater},
  doi       = {10.1038/s41563-019-0561-7},
  pages     = {338 -- 346},
  year      = {2020},
  language  = {en}
}
@article{ArjmandiGrieshammer2019,
  author    = {Arjmandi, H.R. and Grieshammer, S.},
  title     = {Defect formation and migration in Nasicon Li1+xAlxTi2-x(PO4)3},
  series = {Phys. Chem. Chem. Phys.},
  volume    = {21},
  journal   = {Phys. Chem. Chem. Phys.},
  doi       = {10.1039/c9cp04792a},
  pages     = {24232},
  year      = {2019},
  language  = {en}
}
@article{SchultzeArnoldGrieshammer2019,
  author    = {Schultze, T. and Arnold, J. and Grieshammer, S.},
  title     = {Ab Initio Investigation of Migration Mechanisms in La Apatites},
  series = {ACS Appl. Energy Mater},
  volume    = {2},
  journal   = {ACS Appl. Energy Mater},
  doi       = {10.1021/acsaem.9b00226},
  pages     = {4708 -- 4717},
  year      = {2019},
  language  = {en}
}
@article{ChoiBaeGrieshammeretal.2018,
  author    = {Choi, H. and Bae, K. and Grieshammer, S. and Han, G. and Park, S. and Kim, J. and Dong Young Jang, J.Koo and Son, J. and Martin, M. and Shim, J.},
  title     = {Surface tuning of solid oxide fuel cell cathode by atomic layer deposition},
  series = {Adv. Energy Mater.},
  volume    = {8},
  journal   = {Adv. Energy Mater.},
  doi       = {10.1002/aenm.201802506},
  pages     = {1802506},
  year      = {2018},
  language  = {en}
}
@article{GrieshammerEiseleKoettgen2018,
  author    = {Grieshammer, S. and Eisele, S. and Koettgen, J.},
  title     = {Modeling Oxygen Ion Migration in the CeO2-ZrO2-Y2O3 Solid Solution},
  series = {J. Phys. Chem. C},
  volume    = {122},
  journal   = {J. Phys. Chem. C},
  doi       = {10.1021/acs.jpcc.8b04361},
  pages     = {18809 -- 18817},
  year      = {2018},
  language  = {en}
}
@article{Grieshammer2018,
  author    = {Grieshammer, S.},
  title     = {Influence of the lattice constant on defects in cerium oxide},
  series = {Phys. Chem. Chem. Phys.},
  volume    = {20},
  journal   = {Phys. Chem. Chem. Phys.},
  doi       = {(10.1039/c8cp03677b},
  pages     = {19792 -- 19799},
  year      = {2018},
  language  = {en}
}
@article{RossbachTietzGrieshammer2018,
  author    = {Rossbach, A. and Tietz, F. and Grieshammer, S.},
  title     = {Structural and transport properties of lithium-conducting NASICON materials},
  series = {J. Power Sources},
  volume    = {391},
  journal   = {J. Power Sources},
  doi       = {10.1016/j.jpowsour.2018.04.059},
  pages     = {1-9},
  year      = {2018},
  language  = {en}
}
@article{KoettgenGrieshammerHeinetal.2018,
  author    = {Koettgen, J. and Grieshammer, S. and Hein, P. and Grope, B.O.H. and Nakayama, M. and Martin, M.},
  title     = {Understanding the ionic conductivity maximum in doped ceria: trapping and blocking},
  series = {Phys. Chem. Chem. Phys. (perspective)},
  volume    = {20},
  journal   = {Phys. Chem. Chem. Phys. (perspective)},
  doi       = {10.1039/c7cp08535d},
  pages     = {14291 -- 14321},
  year      = {2018},
  language  = {en}
}
@article{KoettgenZacherleGrieshammeretal.2017,
  author    = {Koettgen, J. and Zacherle, T. and Grieshammer, S. and Martin, M.},
  title     = {Ab initio calculation of the attempt frequency of oxygen diffusion in pure and samarium doped ceria},
  series = {Phys. Chem. Chem. Phys},
  volume    = {19},
  journal   = {Phys. Chem. Chem. Phys},
  doi       = {10.1039/c6cp04802a},
  pages     = {9957 -- 9973},
  year      = {2017},
  language  = {en}
}
@article{GrieshammerMartin2017,
  author    = {Grieshammer, S. and Martin, M.},
  title     = {Entropies of defect association in ceria from first principles},
  series = {Phys. Chem. Chem. Phys},
  volume    = {19},
  journal   = {Phys. Chem. Chem. Phys},
  doi       = {10.1039/C7CP03817H},
  pages     = {29625 -- 29628},
  year      = {2017},
  language  = {en}
}
@article{Grieshammer2017,
  author    = {Grieshammer, S.},
  title     = {Defect Interactions in the CeO2-ZrO2-Y2O3 Solid Solution},
  series = {J. Phys. Chem. C},
  volume    = {121},
  journal   = {J. Phys. Chem. C},
  doi       = {10.1021/acs.jpcc.7b03507},
  pages     = {15078 -- 15084},
  year      = {2017},
  language  = {en}
}
@article{GrieshammerMartin2017,
  author    = {Grieshammer, S. and Martin, M.},
  title     = {Influence of defect interactions on the free energy of reduction in pure and doped ceria},
  series = {J. Mater. Chem. A},
  volume    = {5},
  journal   = {J. Mater. Chem. A},
  doi       = {10.1039/C7TA00056A},
  pages     = {9241 -- 9249},
  year      = {2017},
  language  = {en}
}
@article{GrieshammerNakayamaMartin2016,
  author    = {Grieshammer, S. and Nakayama, M. and Martin, M.},
  title     = {Association of defects in doped non-stoichiometric ceria from first principles},
  series = {Phys. Chem. Chem. Phys},
  volume    = {18},
  journal   = {Phys. Chem. Chem. Phys},
  doi       = {10.1039/c5cp07537h},
  pages     = {3804 -- 3811},
  year      = {2016},
  language  = {en}
}
@article{TheGrieshammerSchroederetal.2015,
  author    = {The, D. and Grieshammer, S. and Schroeder, M. and Martin, M. and Daroukh, M.Al and Tietz, F. and Schefold, J. and Brisse, A.},
  title     = {Microstructural comparison of solid oxide electrolyser cells operated for 6100 h and 9000 h},
  series = {J. Power Sources},
  volume    = {275},
  journal   = {J. Power Sources},
  doi       = {10.1016/j.jpowsour.2014.10.188},
  pages     = {901 -- 911},
  year      = {2015},
  language  = {en}
}
@article{GrieshammerGropeKoettgenetal.2014,
  author    = {Grieshammer, S. and Grope, B.O.H. and K{\"o}ttgen, J. and Martin, M.},
  title     = {A combined DFT + U and Monte Carlo study on rare earth doped ceria},
  series = {Phys. Chem. Chem. Phys},
  volume    = {16},
  journal   = {Phys. Chem. Chem. Phys},
  doi       = {10.1039/C3CP54811B},
  pages     = {9974 -- 9986},
  year      = {2014},
  language  = {en}
}
@article{MartinZacherleSchrieveretal.2013,
  author    = {Martin, M. and Zacherle, T. and Schriever, A. and Souza, R.A. and Grieshammer, S.},
  title     = {Ab initio Calculation of the Defect Structure of Ceria},
  series = {ECS Transactions},
  volume    = {57},
  journal   = {ECS Transactions},
  doi       = {10.1149/05701.2405ecst},
  pages     = {2405 -- 2410},
  year      = {2013},
  language  = {en}
}
@article{GrieshammerZacherleMartin2013,
  author    = {Grieshammer, S. and Zacherle, T. and Martin, M.},
  title     = {Entropies of defect formation in ceria from first principles},
  series = {Phys. Chem. Chem},
  volume    = {15},
  journal   = {Phys. Chem. Chem},
  doi       = {10.1039/C3CP51913A},
  pages     = {15935 -- 15942},
  year      = {2013},
  language  = {en}
}