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Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2021 - 2021

21 records

Publications in Scientific Journals

  1. S. Weber, M. Glavic, B. Stöger, M. Podewitz, E. Pittenauer, L.F. Veiros, K. Kirchner:
    "Manganese-Catalyzed Dehydrogenative Silylation of Alkenes Following two Parallel Inner-Sphere Pathways";
    Journal of the American Chemical Society, 143 (2021), 17825 - 17832.

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  2. A. Kundu, X. Yang, J. Ma, T. Feng, J. Carrete, X. Ruan, G.K.H. Madsen, W. Li:
    "Ultrahigh Thermal Conductivity of θ-Phase Tantalum Nitride";
    Physical Review Letters, 126 (2021), 115901; 1 - 6.

  3. M. Fava, N. Protik, C. Li, N. Ravichandran, J. Carrete, A. Roekeghem, G.K.H. Madsen, N. Mingo, D. Broido:
    "How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study";
    npj Computational Materials, 7 (2021), 54; 1 - 7.

  4. M. Arrigoni, G.K.H. Madsen:
    "Evolutionary computing and machine learning for discovering of low-energy defect configurations";
    npj Computational Materials, 7 (2021), 71; 1 - 13.

  5. M. Fava, B. Dongre, J. Carrete, A. Roekeghem, G.K.H. Madsen, N. Mingo:
    "Effects of doping substitutions on the thermal conductivity of half-Heusler compounds";
    Physical Review B, 103 (2021), 174112; 1 - 10.

  6. J. Frerichs, J. Koppe, S. Engelbert, L. Heletta, G. Brunklaus, M. Winter, G.K.H. Madsen, M. Hansen:
    "119Sn and 7Li Solid-State NMR of the Binary Li-Sn Intermetallics: Structural Fingerprinting and Impact on the Isotropic 119Sn Shift via DFT Calculations";
    Chemistry of Materials, 33 (2021), 10; 3499 - 3514.

  7. M. Arrigoni, G.K.H. Madsen:
    "Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python";
    Computer Physics Communications, 264 (2021), 107946; 1 - 9.

  8. X. Zhou, Z. Meng, S. Picaud, M. Devel, J. Carrete, G.K.H. Madsen, Y. Zhou, Z. Wang:
    "Influence of Onion-like Carbonaceous Particles on the Aggregation Process of Hydrocarbons";
    ACS Omega, 6 (2021), 42; 27898 - 27904.

  9. K. Belbase, A. Tröster, P. Blaha:
    "Stress tensor in the linearized augmented plane wave method";
    Physical Review B, 104 (2021), 174113.

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  10. L. Kalantari, F. Tran, P. Blaha:
    "Density Functional Theory Study of Metal and Metal-Oxide Nucleation and Growth on the Anatase TiO2(101) Surface";
    Computation, 9 (2021), 125.

  11. L. Kalantari, F. Tran, P. Blaha:
    "Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems";
    Physical Review B, 104 (2021), 155127.

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  12. J. Schubert, L. Kalantari, A. Lechner, A. Giesriegl, S. Nandan, P. Ayala Leiva, S. Kashiwaya, M. Sauer, A. Foelske-Schmitz, J. Rosén, P. Blaha, A. Cherevan, D. Eder:
    "Elucidating the formation and active state of Cu co-catalysts for photocatalytic hydrogen evolution";
    Journal of Materials Chemistry A, 36 (2021), 21958 - 21971.

  13. F. Tran, J. Doumont, L. Kalantari, P. Blaha, T. Rauch, P. Borlido, S. Botti, M. Marquez, A. Patra, S. Jana, P. Samal:
    "Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals";
    Journal of Chemical Physics, 155 (2021), 104103.

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  14. J. Lizion, A. Piarristeguy, R. Laskowski, P. Blaha, R. Escalier, M. Menetrier, A. Pradel, G. Silly:
    "125Te NMR for structural investigations in phase change materials: Optimization of experimental conditions coupled to NMR shift prediction";
    Solid State Nuclear Magnetic Resonance, 115 (2021), 101751.

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  15. E. Al-Sayed, S. Nandan, E. Tanuhadi, G. Giester, M. Arrigoni, G.K.H. Madsen, A. Cherevan, D. Eder, A. Rompel:
    "Phosphate‐Templated Encapsulation of a {CoII4O4} Cubane in Germanotungstates as Carbon‐Free Homogeneous Water Oxidation Photocatalysts";
    ChemSusChem, 14 (2021), 12; 2529 - 2536.

  16. A. Patra, S. Jana, F. Tran, L. Kalantari, J. Doumont, P. Blaha:
    "Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals";
    Journal of Physical Chemistry C, 125 (2021), 11206 - 11215.

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  17. W. Fuhrman, A. Sidorenko, J. Hänel, H. Winkler, A. Prokofiev, J. Rodriguez-Rivera, Y. Qiu, P. Blaha, Q. Si, C. Broholm, S. Paschen:
    "Pristine quantum criticality in a Kondo semimetal";
    Science Advances, 7 (2021), eabf9134.

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  18. S. Ehsan, M. Arrigoni, G.K.H. Madsen, P. Blaha, A. Tröster:
    "First-principles self-consistent phonon approach to the study of the vibrational propertiesand structural phase transition of BaTiO3";
    Physical Review B, 103 (2021), 094108.

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  19. F. Murphy-Armando, M. Brehm, P. Steindl, M. Lusk, T. Fromherz, K. Schwarz, P. Blaha:
    "Light emission from direct band gap germanium containing split-interstitial defects";
    Physical Review B, 103 (2021), 085310.

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  20. Sami Dzsaber, X. Yan, M. Taupin, Gaku Eguchi, A. Prokofiev, T. Shiroka, P. Blaha, O. Rubel, S. Grefe, H. Lai, Q. Si, S. Paschen:
    "Giant spontaneous Hall effect in a nonmagnetic Weyl-Kondo semimetal";
    PNAS - Proceedings of the National Academy of Sciences of the United States of America, 118 (2021), e2013386118.

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  21. O. Rubel, F. Tran, X. Rocquefelte, P. Blaha:
    "Perturbation approach to ab initio effective mass calculations";
    Computer Physics Communications, 261 (2021), 107648.

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