Publications 2019 of the
Theory Department

2022 | 2021 | 2020 | 2019

Journal Article (15)

2019
Journal Article
Bagus, P.S., C.J. Nelin, S.V. Levchenko, X. Zhao, E. Davis, H. Kuhlenbeck and H.-J. Freund: Surface core level BE shifts for CaO(100): insights into physical origins. Physical Chemistry Chemical Physics 21 (45), 25431–25438 (2019).
Journal Article
Bagus, P.S., C.J. Nelin, X. Zhao, S.V. Levchenko, E. Davis, X. Weng, F. Späth, C. Papp, H. Kuhlenbeck and H.-J. Freund: Revisiting surface core-level shifts for ionic compounds. Physical Review B 100 (11), 115419 (2019).
Journal Article
Belviso, F., V.E.P. Claerbout, A. Comas-Vives, N.S. Dalal, F.-R. Fan, A. Filippetti, V. Fiorentini, L. Foppa, C. Franchini, B. Geisler, L.M. Ghiringhelli, A. Groß, S. Hu, J. Íñiguez, S.K. Kauwe, J.L. Musfeldt, P. Nicolini, R. Pentcheva, T. Polcar, W. Ren, F. Ricci, F. Ricci, H.S. Sen, J.M. Skelton, T.D. Sparks, A. Stroppa, A. Urru, M. Vandichel, P. Vavassori, H. Wu, K. Yang, H.J. Zhao, D. Puggioni, R. Cortese and A. Cammarata: Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications. Inorganic Chemistry 58 (22), 14939–14980 (2019).
Journal Article
Draxl, C.: Artificial intelligence in materials science - hype or revolution? SPG Mitteilungen 59, 23–23 (2019).
Journal Article
Kapil, V., E. Engel, M. Rossi and M. Ceriotti: Assessment of Approximate Methods for Anharmonic Free Energies. Journal of Chemical Theory and Computation 15 (11), 5845–5857 (2019).
Journal Article
Lenz, M.-O., T. Purcell, D. Hicks, S. Curtarolo, M. Scheffler and C. Carbogno: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019).
Journal Article
Li, M., Y. Luo, X. Hu, Z.-K. Han, X. Liu and J. Cui: Co-regulation of the copper vacancy concentration and point defects leading to the enhanced thermoelectric performance of Cu3In5Te9-based chalcogenides. RSC Advances 9 (54), 31747–31752 (2019).
Journal Article
Raimbault, N., A. Grisafi, M. Ceriotti and M. Rossi: Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals. New Journal of Physics 21 (10), 105001 (2019).
Journal Article
Ren, T., Z. Han, P. Ying, X. Li, X. Li, X. Lin, D. Sarker and J. Cui: Manipulating Localized Vibrations of Interstitial Te for Ultra-High Thermoelectric Efficiency in p-Type Cu–In–Te Systems. ACS Applied Materials and Interfaces 11 (35), 32192–32199 (2019).
Journal Article
Shang, H., A. Argondizzo, S. Tan, J. Zhao, P. Rinke, C. Carbogno, M. Scheffler and H. Petek: Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission. Physical Review Research 1, 033153 (2019).
Journal Article
Shen, T., Z. Zhu, I.Y. Zhang and M. Scheffler: Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems. Journal of Chemical Theory and Computation 15 (9), 4721–4734 (2019).
Journal Article
Sutton, C.A., L.M. Ghiringhelli, T. Yamamoto, Y. Lysogorskiy, L. Blumenthal, T. Hammerschmidt, J.R. Golebiowski, X.-Y. Liu, A. Ziletti and M. Scheffler: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019).
Journal Article
Zhang, I.Y., G. Zwaschka, Z. Wang, M. Wolf, R.K. Campen and Y. Tong: Resolving the Chemical Identity of H2SO4 Derived Anions on Pt(111) Electrodes: They’re Sulfate. Physical Chemistry Chemical Physics 21 (35), 19147–19152 (2019).
Journal Article
Zhao, L., N. Lin, Z. Han, X. Li, H. Wang and J. Cui: Regulation of the Crystal Structure Leading to the Bandgap Widening and Phonon Scattering Increasing in Cu3SnS4‐Cu3SbSe3 Chalcogenides. Advanced Electronic Materials 5 (10), 1900485 (2019).
Journal Article
Zhou, Y., M. Scheffler and L.M. Ghiringhelli: Determining surface phase diagrams including anharmonic effects. Physical Review B 100 (17), 174106 (2019).
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