Institute of Theoretical Chemistry: Selected Publications
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Publications in 2019
- Markus Jäckle and Axel Groß, Influence of electric fields on metal self-diffusion barriers and its consequences on dendrite growth in batteries, J. Chem. Phys. 151, 234707 (2019) , Editor's Pick.
[ Preprint , J. Chem. Phys. online ] - M. Cambaz, B. Vinayan, H. Euchner, S.A. Geßwein, T. Braun, A. Groß, M. Fichtner, Design and tuning of the electrochemical properties of Vanadium-based cation disordered rock-salt oxide positive electrode material for lithium-ion batteries, ACS Appl. Mater. Interfaces 11, 39848-39858 (2019).
[ ACS Appl. Mater. Interfaces online ] - F. Belviso, et int., A. Groß, et int., D. Puggioni, R. Cortese, A. Cammarata, Atomic-scale design protocols towards energy, electronic, catalysis and sensing applications, Inorg. Chem. 58, 14939-14980 (2019), doi: 10.1021/acs.inorgchem.9b01785
[ Inorg. Chem. online ] - B. Vinayan, H. Euchner, Z. Zhao-Karger, T. Diemant, Z. Li, R.J. Behm, A. Groß, M. Fichtner, Insights into the electrochemical processes of rechargeable Magnesium-Sulfur batteries with new cathode design, J. Mater. Chem. A 7, 25490-25502 (2019).
[ J. Mater. Chem. A online ] - H. Euchner, Oliver Clemens, M. Anji Reddy, Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage, npj Comput. Mater. 31, 31 (2019).
[ npj Comput. Mater. online ] - Anik Sen and Axel Groß, Does involving additional linker always increase the efficiency of an organic dye for p-type dye sensitized solar cells?, ACS Appl. Energy Mat. 2, 6341-6347 (2019).
[ ACS Appl. Energy Mat. online ] - Eleni I. Alexandrou, Axel Groß, and Naoum C. Bacalis, Electronic factors determining the methane bond breaking process on small aluminum clusters, Int. J. Quantum Chem. 119, e26003 (2019), DOI:10.1002/qua.26003
[ IJQC online ] - F. Buchner, K. Forster-Tonigold, J. Bansmann, J. Kim, A. Gross, and R.J. Behm, Interaction between Li, Ultrathin Adsorbed Ionic Liquid Films and CoO(111) Thin Films: A Model Study of the Solid|Electrolyte Interphase Formation, Chem. Mater. 31, 5537-5549 (2019).
[ Chem. Mater. online ] - Anik Sen and Axel Groß, Promising sensitizers for Dye Sensitized Solar Cells - A comparison of Ru(II) with other earth’s scarce and abundant metal polypyridine complexes, Int. J. Quant. Chem. 119, e25963 (2019).
[ IJQC online ] - Nicolas Hörmann and Axel Groß, Phase field parameters for battery compounds from first principles calculations, Phys. Rev. Mater. 3, 055401 (2019).
[ Phys. Rev. Mater. online ] - David Mahlberg, Sung Sakong, Katrin Forster-Tonigold and Axel Groß, Improved DFT adsorption energies with semi-empirical dispersion corrections, J. Chem. Theory Comput. 15, 3250-3259 (2019).
[ JCTC online ] - Holger Euchner and Axel Groß, Predicting accurate phonon spectra: An improved description of the lattice dynamics in thermoelectric clathrates based on the SCAN meta-GGA functional, Chem. Mater. 31, 2571-2576 (2019).
[ Chem. Mater. online ] - Axel Groß and Sung Sakong, Modelling the electric double layer at electrode-electrolyte interfaces, Curr. Opin. Electrochem. 14, 1-6 (2019).
[ Preprint , Curr. Opin. Electrochem. online ] - Olaf Magnussen and Axel Groß, Toward an atomic-scale understanding of electrochemical interface structure and dynamics, perspective, J. Am. Chem. Soc. 141, 4777-4790 (2019).
[ JACS online ] - Ann-Kathrin Henß, Sung Sakong, Philipp K. Messer, Joachim Wiechers, Rolf Schuster, Don C. Lamb, Axel Groß, and Joost Wintterlin, Density fluctuations as door-opener for diffusion on crowded surfaces, Science 363, 715-718 (2019). DOI: 10.1126/science.aav4143
[ Science online ]
See Physics Today 72, 19 (2019).
[ Physics Today online ]
See Nature Materials 18, 431 (2019).
[ Nature Materials online ]
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