Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2018 - 2018
27 records
Publications in Scientific Journals
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D. Müller, C. Knoll, T. Ruh, W. Artner, Jan Welch, H. Peterlik, E. Eitenberger, G. Friedbacher, M. Harasek, P. Blaha, K. Hradil, A. Werner, P. Weinberger:
"Thermochemical Energy Storage: Calcium Doping Facilitates Water Dissociation in Magnesium Oxide (Adv. Sustainable Syst. 1/2018)";
Advanced Sustainable Systems,
2
(2018),
1.
More information
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F. Tran, P. Blaha:
"Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density";
Physical Review Materials,
2
(2018),
120801(R).
More information
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F. Karsai, M. Humer, E. Flage-Larsen, P. Blaha, G. Kresse:
"Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride";
Physical Review B,
98
(2018),
235205.
More information
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E. Gossett, C. Toher, C. Oses, O. Isayev, F. Legrain, F. Rose, E. Zurek, J. Carrete, N. Mingo, A. Tropsha, S. Curtarolo:
"AFLOW-ML: A RESTful API for machine-learning predictions of materials properties";
Computational Materials Science,
152
(2018),
134
- 145.
More information
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V. Goméz-Gonzaléz, A. García-Fuente, A. Vega, J. Carrete, O. Cabeza, L. Gallego, L. Varela:
"Density Functional Study of Charge Transfer at the Graphene/Ionic Liquid Interface";
The Journal of Physical Chemistry C,
122
(2018),
15070
- 15077.
More information
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J. Carrete, B. Vermeersch, L. Thumfart, R. Kakodkar, G. Trevisi, P. Frigeri, L. Seravalli, J. Feser, A. Rastelli, N. Mingo:
"Predictive Design and Experimental Realization of InAs/GaAs Superlattices with Tailored Thermal Conductivity";
The Journal of Physical Chemistry C,
122
(2018),
4054
- 4062.
More information
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Y. Zhu, J. Carrete, Q. Meng, N. Mingo, P. Jiang, B. Xinhe:
"Independently tuning the power factor and thermal conductivity of SnSe via Ag2S addition and nanostructuring";
Journal of Materials Chemistry A,
6
(2018),
7959
- 7966.
More information
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B. Dongre, J. Carrete, N. Mingo, G.K.H. Madsen:
"Ab-inito lattice thermal conductivity of bulk and thin-film α-Al2O3";
MRS Communications,
8
(2018),
3;
1119
- 1123.
More information
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F. Legrain, A. Roekeghem, S. Curtarolo, J. Carrete, G.K.H. Madsen, N. Mingo:
"Vibrational properties of metastable polymorph structures by machine learning";
Journal of Chemical Information and Modeling,
58
(2018),
6 pages.
More information
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A. Katre, J. Carrete, T. Wang, G.K.H. Madsen, N. Mingo:
"Phonon transport unveils the prevalent point defects in GaN";
Physical Review Materials,
2
(2018),
5.
More information
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G.K.H. Madsen, J. Carrete, M. J. Verstraete:
"BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients";
Computer Physics Communications,
231
(2018),
140;
145 pages.
More information
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B. Dongre, J. Carrete, A. Katre, N. Mingo, G.K.H. Madsen:
"Resonant phonon scattering in semiconductors";
Journal of Materials Chemistry C,
6
(2018),
4961
- 4967.
More information
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R. Stern, T. Wang, J. Carrete, N. Mingo, G.K.H. Madsen:
"The influence of point defects on the thermal conductivity in FeSi";
Physical Review B,
97
(2018),
195201.
More information
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M. Arrigoni, J. Carrete, N. Mingo, G.K.H. Madsen:
"First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: The role of force-constant disorder";
Physical Review B,
98
(2018),
115205.
More information
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T. Dörr, L. Deilmann, G.M. Haselmann, A. Cherevan, Z. Peng, P. Blaha, P. De Oliveira, T. Kraus, D. Eder:
"Ordered Mesoporous TiO2 Gyroids: Effects of Pore Architecture and Nb‐Doping on Photocatalytic Hydrogen Evolution under UV and Visible Irradiation";
Advanced Energy Materials,
1
(2018),
1802566.
More information
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F. Tran, P. Kovacs, L. Kalantari, G.K.H. Madsen, P. Blaha:
"Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids";
Journal of Chemical Physics,
149
(2018),
144105.
More information
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D. Müller, C. Knoll, T. Ruh, W. Artner, Jan Welch, H. Peterlik, E. Eitenberger, G. Friedbacher, M. Harasek, P. Blaha, K. Hradil, A. Werner, P. Weinberger:
"Calcium Doping Facilitates Water Dissociation in Magnesium Oxide";
Advanced Sustainable Systems,
2
(2018),
1;
17000961
- 17000966.
More information
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S. Ehsan, A. Tröster, F. Tran, P. Blaha:
"DFT study of the electronic properties and the cubic to tetragonal phase transition in RbCaF3";
Physical Review Materials,
2
(2018),
093610.
More information
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H. Yang, J. Gaudet, A. Aczel, D. Graf, P. Blaha, B. Gaulin, F. Tafti:
"Interplay of magnetism and transport in HoBi";
Physical Review B,
98
(2018),
045136.
More information
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J. Evers, B. Krumm, Q. Axthammer, J. Martens, P. Blaha, F. Steemann, T. Reith, T. Klapötke:
"Molecular Structure of Isocyanic Acid, HNCO, the Imide of Carbon Dioxide";
Journal of Physical Chemistry A,
122
(2018),
3287
- 3292.
More information
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S. Höfinger, T. Ruh, E. Haunschmid:
"Fast Approximate Evaluation of Parallel Overhead from a Minimal Set of Measured Execution Times";
Parallel Processing Letters,
28
(2018),
1850003
- 1850014.
More information
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A. Genoni, L. Bucinsky, N. Claiser, J. Contreras-Garcia, B. Dittrich, P. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J. Gillet, D. Jayatilaka, P. Macchi, A. Madsen, L. Massa, C. Matta, K. Merz, P. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky:
"Quantum Crystallography: Current Developments and Future Perspectives";
Chemistry - A European Journal,
1
(2018),
1
- 2.
More information
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F. Tran, S. Ehsan, P. Blaha:
"Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement";
Physical Review Materials,
2
(2018),
023802.
More information
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F. Kraushofer, Z. Jakub, M. Bichler, J. Hulva, P. Drmota, M. Weinold, M. Schmid, M. Setvin, U. Diebold, P. Blaha, G. Parkinson:
"Atomic-Scale Structure of the Hematite α-Fe2O3(1102) "R-Cut" Surface";
The Journal of Physical Chemistry C,
122
(2018),
1657
- 1669.
More information
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J. Wang, G.K.H. Madsen, R. Drautz:
"Grain boundaries in bcc-Fe: a density-functional theory and tight-binding study";
Modelling and Simulation in Materials Science and Engineering,
26
(2018),
025008;
1
- 23.
More information
Contributions to Books
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K. Schwarz, P. Blaha:
"DFT calculations of solids in the ground state";
in: "Structures on different time scales",
T. Woike, D. Schaniel (ed.);
de Gruyter,
Berlin,
2018, (invited),
ISBN: 978-3-11-044209-0,
67
- 100.
Talks and Poster Presentations (with Proceedings-Entry)
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C. Knoll, D. Müller, T. Ruh, W. Artner, Jan Welch, H. Peterlik, M. Harasek, P. Blaha, K. Hradil, A. Werner, P. Weinberger:
"Calcium doped Magnesium Oxide as improved Material for Thermochemical Energy Storage";
Talk: International Conference on Renewable Energy ICREN 2018,
Barcelona, Spanien;
04-25-2018
- 04-27-2018; in: "Practical Informations",
Prem C (ed.);
(2018),
67
- 68.