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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

10 records

1. 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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2. 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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3. 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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4. 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.
   
   
5. 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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6. 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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7. 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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8. 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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9. 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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10. 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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