Hein, Philipp Andreas; Grope, Benjamin O. H.; Köttgen, Julius Rütger; Neitzel-Grieshammer, Steffen Paul; Martin, Manfred
Kinetic Monte Carlo simulations of ionic conductivity in oxygen ion conductors
Materials chemistry and physics, 257, 123767 (2020)
[DOI: 10.1016/j.matchemphys.2020.123767]

Shou, Keyun; Sarter, Mona; de Souza, Nicolas R.; de Campo, Liliana; Whitten, Andrew E.; Kuchel, Philip W.; Garvey, Christopher J.; Stadler, Andreas M.
Effect of red blood cell shape changes on haemoglobin interactions and dynamics: a neutron scattering study
Royal Society Open Science, 7, 10, 201507 (2020)
[DOI: 10.1098/rsos.201507]

Falkenstein, Andreas; De Souza, Roger A.; Meulenberg, Wilhelm A.; Martin, Manfred
A quantitative analysis of two-fold electrical conductivity relaxation behaviour in mixed proton–oxide-ion–electron conductors upon hydration
Physical chemistry, chemical physics, 22, 25032-25041 (2020)
[DOI: 10.1039/D0CP03264F]

Köttgen, Julius Rütger; Grieshammer, Steffen; Dück, Gerald; Ulbrich, Gregor; Lerch, Martin; Martin, Manfred
Ab initio and experimental oxygen ion conductivities in Sm-Zr and Gd-Zr co-doped ceria
Solid state ionics, 355, 115422 (2020)
[DOI: 10.1016/j.ssi.2020.115422]

Neitzel-Grieshammer, Steffen Paul; Momenzadeh, Leila; Belova, Irina V.; Murch, Graeme E.
Ionic and thermal conductivity of pure and doped ceria by molecular dynamics
Solid state ionics, 355, 115424 (2020)
[DOI: 10.1016/j.ssi.2020.115424]

Waldow, Stephan P.; De Souza, Roger A.
Is excess faster than deficient? A molecular-dynamics study of oxygen-interstitial and oxygen-vacancy diffusion in CeO 2
JPhys energy, 2, 2, 024001 (2020)
[DOI: 10.1088/2515-7655/ab5cfd]

De Souza, Roger A.; Mueller, David N.
Electrochemical methods for determining ionic charge in solids
Nature materials, 10, s41563-020-0790-9 (2020)
[DOI: 10.1038/s41563-020-0790-9]

Eisele, Sebastian; Grieshammer, Steffen
MOCASSIN : Metropolis and kinetic Monte Carlo for solid electrolytes
Journal of computational chemistry, 41, 31, 2663-2677 (2020)
[DOI: 10.1002/jcc.26418]

Heisig, Thomas; Kler, Joe; Du, Hongchu; Baeumer, Christoph; Hensling, Felix; Glöß, Maria; Moors, Marco; Locatelli, Andrea; Menteş, Tevfik Onur; Genuzio, Francesca; Mayer, Joachim; De Souza, Roger A.; Dittmann, Regina
Antiphase Boundaries Constitute Fast Cation Diffusion Paths in SrTiO 3 Memristive Devices
Advanced functional materials (2020)
[DOI: 10.1002/adfm.202004118]

Lentelink, Niklas Julian; Palkovits, Stefan
Transfer Learning as Tool to Enhance Predictions of Molecular Properties Based on 2D Projections
Advanced theory and simulations, 3, 10, 2000148 (2020)
[DOI: 10.1002/adts.202000148]

Sun, Yu; Hess, Franziska; Djerdj, Igor; Wang, Zheng; Weber, Tim; Guo, Yanglong; Smarsly, Bernd M.; Over, Herbert
sReactivation of CeO2‐based Catalysts in the HCl Oxidation Reaction : In situ Quantification of the Degree of Chlorination and Kinetic Modeling
ChemCatChem, 12, 21, 5511-5522 (2020)
[DOI: 10.1002/cctc.202000907]

Genreith-Schriever, Annalena R.; Parras, Jana P.; Heelweg, Henrik J.; De Souza, Roger A.
The Intrinsic Structural Resistance of a Grain Boundary to Transverse Ionic Conduction
ChemElectroChem, 1-7 (2020)
[DOI: 10.1002/celc.202000773]

Waldow, Stephan Peter; Statham, Benjamin J.; Wardenga, Hans F.; Weirich, Thomas E.; Klein, Andreas; De Souza, Roger A.
Oxygen Surface Exchange and Tracer Diffusion in Differently Oriented Thin Films of Gd-Doped CeO2
ACS applied materials & interfaces, 12, 32, 36768-36777 (2020)
[DOI: 10.1021/acsami.0c09605]

Lin, Jiaying; Korte, Carsten
PBI-type Polymers and Acidic Proton Conducting Ionic Liquids : Conductivity and Molecular Interactions
Fuel cells, 20, 4, 461-468 (2020)
[DOI: 10.1002/fuce.201900201]

Müller, Michael Patrick; Pingen, Katrin; Hardtdegen, Alexander; Aussen, Stephan; Kindsmueller, Andreas; Hoffmann-Eifert, Susanne; De Souza, Roger A.
Cation diffusion in polycrystalline thin films of monoclinic HfO 2 deposited by atomic layer deposition
APL materials, 8, 8, 081104 (2020)
[DOI: 10.1063/5.0013965]

Börgers, Jacqueline M.; De Souza, Roger A.
The surprisingly high activation barrier for oxygen-vacancy migration in oxygen-excess manganite perovskites
Physical chemistry, chemical physics, 22, 25, 14329-14339 (2020)
[DOI: 10.1039/D0CP01281E]

Parras, Jana P.; De Souza, Roger A.
Grain-boundary diffusion of cations in fluorite-type oxides is faster but not always easier
Acta materialia, 195, 383-391 (2020)
[DOI: 10.1016/j.actamat.2020.05.022]

Waldow, Stephan Peter
Untersuchung der Sauerstofftransporteigenschaften in akzeptor- und donator-dotiertem Ceroxid
, 1 Online-Ressource (VII, 152 Seiten) (2020)

Kaub, Johannes; Kler, Joe; Parker, Stephen C.; De Souza, Roger A.
The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO 3
Physical chemistry, chemical physics, 22, 10, 5413-5417 (2020)
[DOI: 10.1039/C9CP06838D]

Jehnichen, Philipp Andreas
Analyse der Degradation von Lithiumhochvoltkathodenmaterialien durch kombinierte elektrochemische und schwingungsspektroskopische Operando-Untersuchungen
, 1 Online-Ressource (xx, 132 Seiten) : Illustrationen, Diagramme (2020)

Eigen, Julian; Schröder, Michael
Redox cycling stability of Fe2NiO4/YSZ composite storage materials for rechargeable oxide batteries
Energy storage materials, 28, 112-121 (2020)
[DOI: 10.1016/j.ensm.2020.02.032]

Köttgen, Julius Rütger; Martin, Manfred
Infinite dilution in doped ceria and high activation energies
Solid state communications, 314/315, 113939 (2020)
[DOI: 10.1016/j.ssc.2020.113939]

Köttgen, Julius Rütger; Dück, Gerald; Martin, Manfred
The oxygen ion conductivity of Lu doped ceria
Journal of physics / Condensed matter, 32, 26, 265402 (2020)
[DOI: 10.1088/1361-648X/ab7d64]

Draber, Fabian M.; Ader, Christiane; Arnold, John P.; Eisele, Sebastian; Neitzel-Grieshammer, Steffen Paul; Yamaguchi, Shu; Martin, Manfred
Nanoscale percolation in doped BaZrO3 for high proton mobility
Nature materials, 19, 3, 338-346 (2020)
[DOI: 10.1038/s41563-019-0561-7]

Köttgen, Julius Rütger; Martin, Manfred
The ionic conductivity of Sm‐doped ceria
Journal of the American Ceramic Society, 103, 6, 3776-3787 (2020)
[DOI: 10.1111/jace.17066]

Lin, Jingjing; Wang, Liming; Zinkevich, Tatiana; Indris, Sylvio; Suo, Yanpeng; Korte, Carsten
Influence of residual water and cation acidity on the ionic transport mechanism in proton-conducting ionic liquids
Physical chemistry, chemical physics : PCCP, 22, 3, 1145-1153 (2019)
[DOI: 10.1039/C9CP04723A]

Lin, Jingjing; Wang, Liming; Zinkevich, Tatiana; Indris, Sylvio; Suo, Yanpeng; Korte, Carsten
Correction: Influence of residual water and cation acidity on the ionic transport mechanism in proton-conducting ionic liquids
Physical chemistry, chemical physics : PCCP, 22, 9, 5383-5383 (2020)
[DOI: 10.1039/D0CP90046J]

Mazzolini, P.; Falkenstein, Andreas; Wouters, C.; Schewski, R.; Markurt, T.; Galazka, Z.; Martin, Manfred; Albrecht, M.; Bierwagen, O.
Substrate-orientation dependence of β-Ga 2 O 3 (100), (010), (001), and (2¯01) homoepitaxy by indium-mediated metal-exchange catalyzed molecular beam epitaxy (MEXCAT-MBE)
APL materials, 8, 1, 011107 (2020)
[DOI: 10.1063/1.5135772]

Tong, Xiaorui; Mebane, David S.; De Souza, Roger A.
Analyzing the grain‐boundary resistance of oxide‐ion conducting electrolytes: Poisson‐Cahn vs Poisson‐Boltzmann theories
Journal of the American Ceramic Society, 103, 1, 5-22 (2019)
[DOI: 10.1111/jace.16716]

Parras, Jana P.; Cao, Chen; Ma, Zheng; Mücke, Robert; Jin, Lei; Dunin-Borkowski, Rafal E.; Guillon, Olivier; De Souza, Roger A.
The grain-boundary resistance of CeO2 ceramics : A combined microscopy-spectroscopy-simulation study of a dilute solution
Journal of the American Ceramic Society, 103, 3, 1755-1764 (2019)
[DOI: 10.1111/jace.16843]

De Souza, Roger A.; Barboni, Denis
Iodide-ion conduction in methylammonium lead iodide perovskite : some extraordinary aspects
Chemical communications : ChemComm, 55, 8, 1108-1111 (2019)
[DOI: 10.1039/C8CC09236B]

Zhu, Jiaxin; Lee, Jung-Woo; Lee, Hyungwoo; Xie, Lin; Pan, Xiaoqing; De Souza, Roger A.; Eom, Chang-Beom; Nonnenmann, Stephen S.
Probing vacancy behavior across complex oxide heterointerfaces
Science advances, 5, 2, eaau8467 (2019)
[DOI: 10.1126/sciadv.aau8467]

Schultze, Tim K.; Arnold, John P.; Grieshammer, Steffen
Ab Initio Investigation of Migration Mechanisms in La Apatites
ACS applied energy materials, 2, 7, 4708-4717 (2019)
[DOI: 10.1021/acsaem.9b00226]

De Souza, Roger A.; Dickey, E. C.
The effect of space-charge formation on the grain-boundary energy of an ionic solid
Philosophical transactions of the Royal Society of London / A, 377, 2152, 20180430 (2019)
[DOI: 10.1098/rsta.2018.0430]

Hess, Franziska
Efficient Implementation of Cluster Expansion Models in Surface Kinetic Monte Carlo Simulations with Lateral Interactions: Subtraction Schemes, Supersites, and the Supercluster Contraction
Journal of computational chemistry, 40, 30, 2664-2676 (2019)
[DOI: 10.1002/jcc.26041]

Schwab, Christian; Höweling, A.; Windmüller, A.; Gonzalez-Julian, Jesus; Möller, S.; Binder, J. R.; Uhlenbruck, S.; Guillon, O.; Martin, Manfred
Bulk and grain boundary Li-diffusion in dense LiMn2O4 pellets by means of isotope exchange and ToF-SIMS analysis
Physical chemistry, chemical physics : PCCP, 21, 47, 26066-26076 (2019)
[DOI: 10.1039/C9CP05128G]

Zhang, Haiwu; De Souza, Roger A.
Optimising oxygen diffusion in non-cubic, non-dilute perovskite oxides based on BiFeO3
Journal of materials chemistry / A, 7, 44, 25274-25278 (2019)
[DOI: 10.1039/C9TA08980B]

Köttgen, Julius Rütger; Martin, Manfred
The Effect of Jump Attempt Frequencies on the Ionic Conductivity of Doped Ceria
The journal of physical chemistry / C, 123, 32, 19437-19446 (2019)
[DOI: 10.1021/acs.jpcc.9b06946]

Kwon, Deok‐Hwang; Lee, Shinbuhm; Kang, Chan Soon; Choi, Yong Seok; Kang, Sung Jin; Cho, Hae Lim; Sohn, Woonbae; Jo, Janghyun; Lee, Seung‐Yong; Oh, Kyu Hwan; Noh, Tae Won; De Souza, Roger A.; Martin, Manfred; Kim, Miyoung
Unraveling the Origin and Mechanism of Nanofilament Formation in Polycrystalline SrTiO3 Resistive Switching Memories
Advanced materials, 31, 28, 1901322 (2019)
[DOI: 10.1002/adma.201901322]

Guo, Pei
Phasenchemie und Transporteigenschaften co-substituierter, mischleitender Membranenmaterialien auf der Basis von Ba$_{0.5}$Sr$_{0.5}$Co$_{0.8}$Fe$_{0.2}$O$_{3-\delta}$
, 1 Online-Ressource (133 Seiten) : Illustrationen (2019)

Rheinheimer, Wolfgang; Parras, Jana P.; Preusker, Jan-Helmut; De Souza, Roger A.; Hoffmann, Michael J.
Grain growth in strontium titanate in electric fields : The impact of space-charge on the grain-boundary mobility
Journal of the American Ceramic Society, 102, 6, 3779-3790 (2018)
[DOI: 10.1111/jace.16217]

Schwab, Christian
Lithium- und Sauerstoffdiffusion in undotiertem und Al-dotiertem LiMn$_{2}$O$_{4}$
, 1 Online-Ressource (III, 104 Seiten) : Illustrationen, Diagramme (2019)

Hellwig, Maren; Köppen, Martin; Hiller, Albert; Koslowski, Hans; Litnovsky, Andrey; Schmid, Klaus; Schwab, Christian; De Souza, Roger A.
Impact of Surface Roughness on Ion-Surface Interactions Studied with Energetic Carbon Ions 13C+ on Tungsten Surfaces
Condensed Matter, 4, 1, 29 (2019)
[DOI: 10.3390/condmat4010029]

Waldow, Stephan P.; Wardenga, Hans; Beschnitt, Stefan; Klein, Andreas; De Souza, Roger A.
Concentration and Diffusivity of Oxygen Interstitials in Niobia-Doped Ceria
The journal of physical chemistry / C, 123, 11, 6340-6350 (2019)
[DOI: 10.1021/acs.jpcc.8b10613]

Köttgen, Julius Rütger; Martin, Manfred
Coordination Numbers in Sm-Doped Ceria Using X-ray Absorption Spectroscopy
The journal of physical chemistry / C, 123, 11, 6333-6339 (2019)
[DOI: 10.1021/acs.jpcc.8b10494]

von der Heiden, Alexandra; Bornhöfft, Manuel; Mayer, Joachim; Martin, Manfred
Oxygen diffusion in amorphous and partially crystalline gallium oxide
Physical chemistry, chemical physics : PCCP, 21, 8, 4268-4275 (2018)
[DOI: 10.1039/C8CP06439C]

Langenstück, Stefanie; Zhao, Chenchen; Englert, Ulli
The ephemeral dihydrate of sulfanilic acid
Acta crystallographica / International Union of Crystallography. Section C, Structural Chemistry, 74, 1, 7-12 (2018)
[DOI: 10.1107/S2053229617016886]

Chun, Jakyu; Martin, Manfred; Yoo, Han-Ill
On the kinetic decomposition voltage of ternary oxides
Physical chemistry, chemical physics, 20, 4, 2396-2402 (2018)
[DOI: 10.1039/C7CP06009B]

Kessel, Markus; De Souza, Roger A.; Martin, Manfred
Correction: Oxygen diffusion in single crystal barium titanate
Physical chemistry, chemical physics, 20, 46, 29568-29568 (2018)
[DOI: 10.1039/C8CP91913E]

Wei, Bo; Schroeder, Michael; Martin, Manfred
Surface Cation Segregation and Chromium Deposition on the Double-Perovskite Oxide PrBaCo2O5+δ
ACS applied materials & interfaces, 10, 10, 8621-8629 (2018)
[DOI: 10.1021/acsami.7b17881]