Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2017 - 2017
25 records
Publications in Scientific Journals
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C. Moritz, C. Dellago, A. Tröster:
"Interplay of fast and slow dynamics in rare transition pathways: The disk- to-slab transition in the 2d Ising model";
Journal of Chemical Physics,
147
(2017),
152714.
More information
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V. Soprunyuk, S. Puchberger, A. Tröster, E. Vives, E.K.H. Salje, W. Schranz:
"Strain intermittency due to avalanches in ferroelastic and porous materials";
Journal of Physics: Condensed Matter,
29
(2017),
224002.
More information
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S. Puchberger, V. Soprunyuk, W. Schranz, A. Tröster, K. Roleder, A. Majchrowski, M. Carpenter, E.K.H. Salje:
"The noise of many needles: Jerky domain wall propagation in PbZrO3 and LaAlO3";
APL Materials,
5
(2017),
046102.
More information
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L. Kalantari, P. Blaha, K. Khoo, R. Laskowski:
"Computational Study of Y NMR Shielding in Intermetallic Yttrium Compounds";
Journal of Physical Chemistry C,
121
(2017),
28454
- 28461.
More information
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T. Wang, J. Carrete, A. van Roekeghem, N. Mingo, G.K.H. Madsen:
"Ab initio phonon scattering by dislocations";
Physical Review B,
95
(2017),
245304;
1
- 7.
More information
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F. Legrain, J. Carrete, A. van Roekeghem, G.K.H. Madsen, N. Mingo:
"Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods";
Journal of Physical Chemistry B,
Special Issue: Miquel B. Salmeron Festschrift
(2017),
1;
1
- 8.
More information
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A. Katre, J. Carrete, B. Dongre, G.K.H. Madsen, N. Mingo:
"Exceptionally Strong Phonon Scattering by B Substitution in Cubic SiC";
Physical Review Letters,
119
(2017),
075902;
1
- 6.
More information
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B. Dongre, T. Wang, G.K.H. Madsen:
"Comparison of the Green-Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity";
Modelling and Simulation in Materials Science and Engineering,
25
(2017),
25;
1
- 8.
More information
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J. Carrete, B. Vermeersch, A. Katre, A. van Roekeghem, T. Wang, G.K.H. Madsen, N. Mingo:
"almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials";
Computer Physics Communications,
220
(2017),
220;
351
- 362.
More information
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K. Schwarz:
"Challenges for Theory and Computation";
Computation,
5
(2017),
49.
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F. Karsai, F. Tran, P. Blaha:
"On the importance of local orbitals using second energy derivatives for d and f electrons";
Computer Physics Communications,
220
(2017),
230
- 238.
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F. Tran, J. Stelzl, D. Koller, T. Ruh, P. Blaha:
"Simple way to apply nonlocal van der Waals functionals within all-electron methods";
Physical Review B,
96
(2017),
054103.
More information
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K. Khoo, R. Laskowski, P. Blaha:
"Computational Study of Al and Sc NMR Shielding in Metallic ScTT′Al Heusler Phases";
Journal of Physical Chemistry C,
121
(2017),
12398
- 12406.
More information
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K. Schwarz:
"Nachruf auf Heinrich Nöth";
Almanach der Österreichischen Akademie (invited),
166
(2017),
321
- 323.
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K. Schwarz:
"Nachruf auf Walter Kohn";
Almanach der Österreichischen Akademie (invited),
166
(2017),
293
- 297.
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R. Chmielowski, S. Bhattacharya, S. Jacob, D. Pere, A. Jakob, K. Moriya, B. Delatouche, P. Roussel, G.K.H. Madsen, G. Dennler:
"Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS1-xSex Paracostibite";
Scientific Reports,
7
(2017),
46630;
1
- 11.
More information
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T. Das, X. Rocquefelte, R. Laskowski, L. Lajaunie, S. Jobic, P. Blaha, K. Schwarz:
"Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO4 Material";
Chemistry of Materials,
29
(2017),
3380
- 3386.
More information
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F. Tran, P. Blaha:
"Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory";
Journal of Physical Chemistry A,
121
(2017),
3318
- 3325.
More information
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A. Tröster, S. Ehsan, K. Belbase, P. Blaha, J. Kreisel, W. Schranz:
"Finite-strain Landau theory applied to the high-pressure phase transition of lead titanate";
Physical Review B,
95
(2017),
064111.
More information
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S. Khan, J. Minar, H. Ebert, P. Blaha, O. Sipr:
"Local environment effects in the magnetic properties and electronic structure of disordered FePt";
Physical Review B,
95
(2017),
014408.
More information
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G. de Wijs, R. Laskowski, P. Blaha, R. Havenith, G. Kresse, M. Marsman:
"NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations";
Journal of Chemical Physics,
146
(2017),
064115.
More information
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Simen Eliassen, A. Katre, G.K.H. Madsen, C. Persson, O. Lovvik, K. Berland:
"Lattice thermal conductivity of TixZryHf1−x−yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes";
Physical Review B,
95
(2017),
045202;
1
- 9.
More information
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R. Laskowski, K. Khoo, F. Haarmann, P. Blaha:
"Computational Study of Ga NMR Shielding in Metallic Gallides";
The Journal of Physical Chemistry C,
121
(2017),
753
- 760.
More information
Contributions to Books
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K. Schwarz, P. Blaha:
"DFT Calculations for Real Solids";
in: "Handbook of Solid State Chemistry:",
Volume 5: Theoretical Description;
issued by: Richard Dronkowski, Shinichi Kikkawa, Andreas Stein;
Wiley-VCH,
Weinheim, Germany,
2017, (invited),
987-3-527-32587-0,
227
- 260.
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V. Soprunyuk, S. Puchberger, W. Schranz, A. Tröster, E. Vives, E.K.H. Salje:
"Towards a Quantitative Analysis of Crackling Noise by Strain Drop Measurements";
in: "Avalanches in Functional Materials and Geophysics",
E.K.H. Salje, A. Saxena, A. Planes (ed.);
Springer,
2017,
59
- 76.