Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2020 - 2020
25 records
Publications in Scientific Journals
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F. Saiz, J. Carrete, R. Rurali:
"Optimisation of the thermoelectric efficiency of zirconium trisulphide monolayers through unixial and biaxial strain";
Nanoscale Advances,
2
(2020),
5352
- 5361.
-
A. Roekeghem, J. Carrete, S. Curtarolo, N. Mingo:
"High-throughput study of the static dielectri constant at high temperatures in oxide and fluoride cubic perovskites";
Physical Review Materials,
4
(2020),
113804.
-
Z. Meng, Z. Wu, J. Carrete, Z. Wang:
"Twisted bilayer graphene as a linear nanoactuator";
Physical Review B,
102
(2020),
155424.
-
R. Gupta, B. Dongre, C. Bera, J. Carrete:
"The effect of janus asymmetry on thermal transport in SnSSe";
The Journal of Physical Chemistry C,
124
(2020),
17476
- 17484.
-
F. Saiz, J. Carrete, R. Rurali:
"Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles";
Nanomaterials,
10
(2020),
704.
-
V. Goméz-Gonzaléz, J. Otero-Mato, H. Montes-Campos, X. García-Andrade, A. García-Fuente, A. Vega, J. Carrete, O. Cabeza, L. Gallego, L. Varela:
"Borophene vs. graphene interfaces: Tuning the electric double layer in ionic liquids";
Journal of Molecular Liquids,
303
(2020),
112647.
-
P. Kovacs, X. Zhu, J. Carrete, G.K.H. Madsen, Z. Wang:
"Machine-learning prediction of infrared spectra of interstellar polycyclic aromatic hydrocarbons";
Astrophysical Journal,
902
(2020),
2;
100.
-
T. Jia, J. Carrete, Z. Feng, S. Guo, Y. Zhang, G.K.H. Madsen:
"Localized dimers drive strong anharmonicity and low lattice thermal conductivity in ZnSe2";
Physical Review B,
102
(2020),
125204.
-
A. Cresti, J. Carrete, H. Okuno, T. Wang, G.K.H. Madsen, N. Mingo, P. Pochet:
"Growth, charge and thermal transport of flowered graphene";
Carbon,
161
(2020),
259
- 268.
-
A. Kundu, J. Ma, J. Carrete, G.K.H. Madsen, W. Li:
"Anomalously large lattice thermal conductivity in metallic tungsten carbide and its origin in the electronic structure";
Materials Today Physics,
13
(2020),
100214.
-
M. Arrigoni, G.K.H. Madsen:
"A comparative first-principles investigation on the defect chemistry of TiO2 anatase";
Journal of Chemical Physics,
152
(2020),
4;
044110.
-
W. Fuhrmann, A. Sidorenko, J. Hänel, H. Winkler, A. Prokofiev, J. Rodriguez-Rivera, P. Blaha, Q. Si, S. Paschen:
"Pristine quantum criticality in a Kondo semimetal";
Condensed Matter Strongly Correlated Electrons,
2007
(2020),
09460v1;
16 pages.
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L. Lindenthal, T. Ruh, R. Rameshan, H. Summerer, A. Nenning, C. Herzig, S. Löffler, A. Limbeck, A.K. Opitz, P. Blaha, Ch. Rameshan:
"Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles";
Acta Crystallographica Section B,
B76
(2020),
1055
- 1070.
More information
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S. Alam, D. Banerjee, T. Bhattacharjee, P. Blaha, D. Kumar, A. Saha, M. Saha Sarka, S. Sarkar, S. Das:
"Measurement of electric quadrupole moment in neutron rich 131,132I";
European Physical Journal A,
56
(2020),
269.
More information
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P. Borlido, J. Schmidt, A. Huran, F. Tran, M. Marquez, S. Botti:
"Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning";
npj Computational Materials,
6
(2020),
96.
More information
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P. Borlido, J. Doumont, F. Tran, M. Marquez, S. Botti:
"Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids";
Journal of Chemical Theory and Computation,
16
(2020),
3620
- 3627.
More information
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M. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. Elena, A. Garcia, V. García-Suárez, L. Genovese, W. Huhn, G. Huhs, S. Kokott, E. Kücükbenli, A. Larsen, A. Lazzaro, I. Lebedeva, L. Yingzhou, D. Lopéz-Duran, P. López-Tarifa, M. Lüders, M. Marquez, J. Minar, S. Mohr, A. Mostofi, A. O´Cais, M. Payne, T. Ruh, D. Smith, J. Soler, D. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent:
"The CECAM electronic structure library and the modular software development paradigm";
Journal of Chemical Physics,
153
(2020),
024117.
-
F. Tran, G. Baudesson, J. Carrete, G.K.H. Madsen, P. Blaha, K. Schwarz, D.J. Singh:
"Shortcomings of meta-GGA functionals when describing magnetism";
Physical Review B,
102
(2020),
024407.
More information
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X. Li, Verena Pramhaas, Ch. Rameshan, P. Blaha, G. Rupprechter:
"Coverage-induced orientation change: CO on Ir(111) monitored by polarization-dependent sum frequency generation spectroscopy and density functional theory";
Journal of Physical Chemistry C,
124
(2020),
18102
- 18111.
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L. Lindenthal, R. Rameshan, H. Summerer, T. Ruh, J. Popovic, A. Nenning, S. Löffler, A.K. Opitz, P. Blaha, Ch. Rameshan:
"Modifying the Surface Structure of Perovskite-Based Catalysts by Nanoparticle Exsolution";
Catalysts,
10
(2020),
268.
More information
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K. Schwarz:
"Book review of: Application-Driven Quantum and Statistical Physics. A Short Course for Future Scientists and Engineers. Volume 1: Foundations. Volume 2: Equilibrium; by Jean-Michel Gillet";
Acta Crystallographica Section A,
76
(2020),
267.
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P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen, L. Marks:
"WIEN2k: An APW+lo program for calculating the properties of solids";
Journal of Chemical Physics,
152
(2020),
074101.
More information
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A. Tröster, W. Schranz, S. Ehsan, K. Belbase, P. Blaha:
"Symmetry-Adapted Finite Strain Landau Theory Applied to KMnF3";
Crystals,
10
(2020),
124.
More information
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B. Dongre, J. Carrete, S. Wen, J. Ma, W. Li, N. Mingo, G.K.H. Madsen:
"Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si";
Journal of Materials Chemistry A,
8
(2020),
1273
- 1278.
More information
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S. Khan, M. Vondracek, P. Blaha, K. Horakova, J. Minar, O. Sipr, V. Chab:
"Local geometry around B atoms in B/Si(1 1 1) from polarized x-ray absorption spectroscopy";
Journal of Physics: Condensed Matter,
32
(2020),
045901.
More information
