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P. S. Bagus, 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); https://doi.org/10.1103/PhysRevB.100.115419
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P. S. Bagus, 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 (2019); https://doi.org/10.1039/c9cp04847b
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F. Belviso, 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 (2019); https://doi.org/10.1021/acs.inorgchem.9b01785
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V. Kapil, E. Engel, M. Rossi and M. Ceriotti,
Assessment of Approximate Methods for Anharmonic Free Energies. Journal of Chemical Theory and Computation 15 (11), 5845 (2019); https://doi.org/10.1021/acs.jctc.9b00596
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M. Li, 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 (2019); https://doi.org/10.1039/C9RA06565B
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Y. Litman, J. Behler and M. Rossi,
Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. Faraday Discussions 221, 526 (2020); https://doi.org/10.1039/C9FD00056A
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M.-M. Millet, G. Algara-Siller, S. Wrabetz, A. Mazheika, F. Girgsdies, D. Teschner, F. Seitz, A. Tarasov, S.V. Levchenko, R. Schlögl, and E. Frei,
Ni Single Atom Catalysts for CO2 Activation. J. Am. Chem. 141, 2451-2461 (2019); https://doi.org/10.1021/jacs.8b11729
C. Nyshadham, M. Rupp, B. Bekker, A.V. Shapeev, T. Mueller, C.W. Rosenbrock, G. Csányi, D.W. Wingate, and G.L.W. Hart,
Machine-learned multi-system surrogate models for materials prediction. npj Computational Materials 5, 51 (2019); https:/doi.org/10.1038/s41524-019-0189-9
C. Oses, E. Gossett, D. Hicks, F. Rose, M. Mehl, E. Perim, I. Takeuchi, S. Sanvito, M. Scheffler, Y. Lederer, O. Levy, C. Toher, and S. Curtarolo,
AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. J. Chem. Inf. Model. 58, 2477 (2019); https:/doi.org/10.1021/acs.jcim.8b00393
R. Ouyang, E. Ahmetcik, C. Carbogno, M. Scheffler, and L. M. Ghiringhelli,
Simultaneous Learning of Several Materials Properties from Incomplete Databases with Multi-Task SISSO. J. Phys. Mater. 2, 024002 (2019); https://doi.org/10.1088/2515-7639/ab077b
N. Raimbault, 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); https://doi.org/10.1021/acs.chemmater.6b04190
T. Ren, 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 (2019); https://doi.org/10.1021/acsami.9b12256
R. Schewski, K. Lion, A. Fiedler, C. Wouters, A. Popp, S.V. Levchenko, T. Schulz, M. Schmidbauer, S. Bin Anooz, R. Grüneberg, Z. Galazka, G. Wagner, K. Irmscher, M. Scheffler, C. Draxl, and M. Albrecht,
Step-flow growth in homoepitaxy of β-Ga2O3 (100)—The influence of the miscut direction and faceting. APL Materials 7, 022515 (2019); https://doi.org/10.1063/1.5054943
H. Shang, 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. Phys. Rev. Research 1, 033153 (2019); https://doi.org/10.1103/PhysRevResearch.1.033153
T. Shen, 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. J. Chem. Theory Comput.15, 4721 (2019); https://doi.org/10.1021/acs.jctc.8b01294
C. Sutton, L.M. Ghiringhelli, T. Yamamoto, Y. Lysogorskiy, L. Blumenthal, T. Hammerschmidt, J. Golebiowski, X. Liu, A. Ziletti, and M. Scheffler,
Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019); https://doi.org/10.1038/s41524-019-0239-3
H. Wang, S.V. Levchenko, T. Schultz, N. Koch, M. Scheffler, and M Rossi,
Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si (111). Adv. Electron. Mater. 5, 180091 (2019); https://doi.org/10.1002/aelm.201800891
I.-Y. Zhang, A.J. Logsdail, X. Ren, S.V. Levchenko, L.M. Ghiringhelli, and M. Scheffler,
Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations. New J. Phys. 1, 013025 (2019); https://doi.org/10.1088/1367-2630/aaf751
I.Y. Zhang, 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 (2019); https://doi.org/10.1039/C9CP03397A
L. Zhao, 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); https://doi.org/10.1002/aelm.201900485
Y. Zhou, M. Scheffler, and L.M.Ghiringhelli,
Determining Surface Phase Diagrams Including Anharmonic Effects. Phys. Rev. B 100, 174106 (2019); https://doi.org/10.1103/PhysRevB.100.174106
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