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Florian Knoop
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Anharmonicity measure for materials
F Knoop, TAR Purcell, M Scheffler, C Carbogno
Physical Review Materials 4 (8), 083809, 2020
662020
High-pressure synthesis of seven lanthanum hydrides with a significant variability of hydrogen content
D Laniel, F Trybel, B Winkler, F Knoop, T Fedotenko, S Khandarkhaeva, ...
Nature Communications 13 (1), 6987, 2022
242022
FHI-Vibes: Ab initio vibrational simulations
F Knoop, T Purcell, M Scheffler, C Carbogno
The Journal of Open Source Software 5 (56), 2020
222020
Anharmonicity in thermal insulators: An analysis from first principles
F Knoop, TAR Purcell, M Scheffler, C Carbogno
Physical Review Letters 130 (23), 236301, 2023
192023
Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation
F Knoop, M Scheffler, C Carbogno
Physical Review B 107 (22), 224304, 2023
112023
Heat flux for semilocal machine-learning potentials
MF Langer, F Knoop, C Carbogno, M Scheffler, M Rupp
Physical Review B 108 (10), L100302, 2023
92023
TDEP: Temperature Dependent Effective Potentials
F Knoop, N Shulumba, A Castellano, JP Alvarinhas Batista, R Farris, ...
Journal of Open Source Software 9 (94), 2024
52024
Stress and heat flux via automatic differentiation
MF Langer, JT Frank, F Knoop
The Journal of Chemical Physics 159 (17), 2023
52023
Heat transport in strongly anharmonic solids from first principles
F Knoop
PQDT-Global, 2022
52022
Vibrational properties differ between halide and chalcogenide perovskite semiconductors, and it matters for optoelectronic performance
K Ye, M Menahem, T Salzillo, B Zhao, S Niu, F Knoop, I Sadeghi, ...
arXiv preprint arXiv:2402.18957, 2024
2024
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