Inc 1 - Solid-State Ionics
Group Leaders
Related publications (until January 2020)
- T. Binninger, A. Marcolongo, M. Mottet, V. Weber, T. Laino, Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials, Journal of Materials Chemistry A 8, 1347 (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Laino / Project(s): INC1 - L. Kahle, A. Marcolongo, N. Marzari, High-throughput computational screening for solid-state Li-ion conductors, Energy & Environmental Science (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Marzari / Project(s): INC1 - L. Kahle, X. Cheng, T. Binninger, S. D. Lacey, A. Marcolongo, F. Zipoli, E. Gilardi, C. Villevieille, M. E. Kazzi, N. Marzari, D. Pergolesi, The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study, arXiv:1910.11079, to be published inSolid State Ionics (2020). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Laino, Marzari, Pergolesi, Villevieille / Project(s): INC1 - M. Cococcioni, N. Marzari, Energetics and cathode voltages of LiMPO4 olivines (M = Fe, Mn) from extended Hubbard functionals, Physical Review Materials 3, 033801 (2019). [Open Access URL]
Group(s): Marzari / Project(s): INC1 - D. Ferri, D. Pergolesi, E. Fabbri, Energy Conversion Processes with Perovskite-type Materials, CHIMIA 73, 913–921 (2019). [Open Access URL]
Group(s): Pergolesi / Project(s): INC1 - F. Haydous, M. Döbeli, W. Si, F. Waag, F. Li, E. Pomjakushina, A. Wokaun, B. Gökce, D. Pergolesi, T. Lippert, Oxynitride Thin Films versus Particle-Based Photoanodes: A Comparative Study for Photoelectrochemical Solar Water Splitting, ACS Applied Energy Materials 2, 754 (2019). [Open Access URL]
Group(s): Lippert, Pergolesi / Project(s): INC1, PP7 - A. Marcolongo, T. Binninger, F. Zipoli, T. Laino, Simulating diffusion properties of solid-state electrolytes via a neural network potential: Performance and training scheme, ChemSystemsChem 1, e1900031 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Laino / Project(s): INC1 - M. Mottet, A. Marcolongo, T. Laino, I. Tavernelli, Doping in garnet-type electrolytes: Kinetic and thermodynamic effects from molecular dynamics simulations, Physical Review Materials 3, 035403 (2019). [Open Access URL]
Group(s): Laino, Tavernelli / Project(s): INC1 - F. Nattino, M. Truscott, N. Marzari, O. Andreussi, Continuum models of the electrochemical diffuse layer in electronic-structure calculations, The Journal of Chemical Physics 150, 041722 (2019). [Open Access URL]
Group(s): Marzari / Project(s): INC1 - W. Si, Z. P. Tehrani, F. Haydous, N. Marzari, I. E. Castelli, D. Pergolesi, T. Lippert, Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation, The Journal of Physical Chemistry C 123, 26211 (2019). [Open Access URL]
Group(s): Lippert, Marzari, Pergolesi / Project(s): INC1, PP7 - O. Andreussi, G. Fisicaro, Continuum embeddings in condensed-matter simulations, International Journal of Quantum Chemistry 119, e25725 (2018). [Open Access URL]
Group(s): Goedecker, Marzari / Project(s): INC1 - J. Huang, N. Hörmann, E. Oveisi, A. Loiudice, G. L. De Gregorio, O. Andreussi, N. Marzari, R. Buonsanti, Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction, Nature Communications 9, 3117 (2018). [Open Access URL]
Group(s): Buonsanti, Marzari / Project(s): PP7, INC1 - L. Kahle, A. Marcolongo, N. Marzari, Modeling lithium-ion solid-state electrolytes with a pinball model, Physical Review Materials 2, 065405 (2018). [Open Access URL]
Group(s): Marzari / Project(s): INC1 - B. Kim, X. Cheng, D. F. Abbott, E. Fabbri, F. Bozza, T. Graule, I. E. Castelli, L. Wiles, N. Danilovic, K. E. Ayers, N. Marzari, T. J. Schmidt, Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba0.5Sr0.5Co0.8Fe0.2O2+δ and PrBaCo2O5+δ, Advanced Functional Materials 28, 1804355 (2018). [Open Access URL]
Group(s): Marzari, Schmidt / Project(s): PP7, INC1 - I. Timrov, N. Marzari, M. Cococcioni, Hubbard parameters from density-functional perturbation theory, Physical Review B 98, 085127 (2018). [Open Access URL]
Group(s): Marzari / Project(s): INC1