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
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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.
More information
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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.
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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.
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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.
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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.
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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.
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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.
-
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.
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K. Belbase, A. Tröster, P. Blaha:
"Stress tensor in the linearized augmented plane wave method";
Physical Review B,
104
(2021),
174113.
More information
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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.
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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.
More information
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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.
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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.
More information
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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.
More information
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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.
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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.
More information
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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.
More information
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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.
More information
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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.
More information
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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.
More information
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O. Rubel, F. Tran, X. Rocquefelte, P. Blaha:
"Perturbation approach to ab initio effective mass calculations";
Computer Physics Communications,
261
(2021),
107648.
More information