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Ab initio molecular dynamics simulations of negative thermal expansion in ScF<sub>3</sub>: the effect of the supercell size
Bocharov, D., Krack, M., Rafalskij, Y., Kuzmin, A., & Purans, J. (2020). Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size. Computational Materials Science, 171, 109198 (7 pp.). https://doi.org/10.1016/j.commatsci.2019.109198
Treatment of the implicit effect in Shark-X
Hursin, M., Pelloni, S., Vasiliev, A., & Ferroukhi, H. (2020). Treatment of the implicit effect in Shark-X. Annals of Nuclear Energy, 138, 107178 (14 pp.). https://doi.org/10.1016/j.anucene.2019.107178
Coupled reaction mechanism reduction for the hetero-/homogeneous combustion of syngas over platinum
Sui, R., Liang, W., Mantzaras, J., & Law, C. K. (2020). Coupled reaction mechanism reduction for the hetero-/homogeneous combustion of syngas over platinum. Combustion and Flame, 214, 37-46. https://doi.org/10.1016/j.combustflame.2019.12.020
Kinetic interactions between H<sub>2</sub> and CO in catalytic oxidation over PdO
Sui, R., Liang, W., Zhang, L., Mantzaras, J., & Law, C. K. (2020). Kinetic interactions between H2 and CO in catalytic oxidation over PdO. Combustion and Flame, 211, 270-280. https://doi.org/10.1016/j.combustflame.2019.09.035
On nonintrusive uncertainty quantification and surrogate model construction in particle accelerator modeling
Adelmann, A. (2019). On nonintrusive uncertainty quantification and surrogate model construction in particle accelerator modeling. SIAM-ASA Journal on Uncertainty Quantification, 7(2), 383-416. https://doi.org/10.1137/16M1061928
Coupled neutronic/thermal-hydraulic hot channel analysis of high power density civil marine SMR cores
Alam, S. B., de Oliveira, R. G. G., Goodwin, C. S., & Parks, G. T. (2019). Coupled neutronic/thermal-hydraulic hot channel analysis of high power density civil marine SMR cores. Annals of Nuclear Energy, 127, 400-411. https://doi.org/10.1016/j.anucene.2018.12.031
Modelling of the interaction of two heat sources simulating the thermal effects of PARs
Andreani, M., & Paranjape, S. (2019). Modelling of the interaction of two heat sources simulating the thermal effects of PARs. Presented at the ICAPP 2019 - International congress on advances in nuclear power plants. Juan-les-pins, France.
Synthesis of a CFD benchmark exercise based on a test in the PANDA facility addressing the stratification erosion by a vertical jet in presence of a flow obstruction
Andreani, M., Gaikwad, A. J., Ganju, S., Gera, B., Grigoryev, S., Herranz, L. E., … Zhang, R. (2019). Synthesis of a CFD benchmark exercise based on a test in the PANDA facility addressing the stratification erosion by a vertical jet in presence of a flow obstruction. Nuclear Engineering and Design, 354, 110177 (31 pp.). https://doi.org/10.1016/j.nucengdes.2019.110177
Direct determination of amorphous number density from the reduced pair distribution function
Antipas, G. S. E., & Karalis, K. T. (2019). Direct determination of amorphous number density from the reduced pair distribution function. MethodsX, 6, 601-605. https://doi.org/10.1016/j.mex.2019.03.005
Direct numerical simulations of turbulent catalytic and gas-phase combustion of H<sub>2</sub>/air over Pt at practically-relevant Reynolds numbers
Arani, B. O., Frouzakis, C. E., Mantzaras, J., & Boulouchos, K. (2019). Direct numerical simulations of turbulent catalytic and gas-phase combustion of H2/air over Pt at practically-relevant Reynolds numbers. Proceedings of the Combustion Institute, 37(4), 5489-5497. https://doi.org/10.1016/j.proci.2018.05.103
Engineering relaxation pathways in building blocks of artificial spin ice for computation
Arava, H., Leo, N., Schildknecht, D., Cui, J., Vijayakumar, J., Derlet, P. M., … Heyderman, L. J. (2019). Engineering relaxation pathways in building blocks of artificial spin ice for computation. Physical Review Applied, 11(5), 054086 (8 pp.). https://doi.org/10.1103/PhysRevApplied.11.054086
Analyzing the symmetrical arrangement of structural repeats in proteins with CE-Symm
Bliven, S. E., Lafita, A., Rose, P. W., Capitani, G., Prlić, A., & Bourne, P. E. (2019). Analyzing the symmetrical arrangement of structural repeats in proteins with CE-Symm. PLoS Computational Biology, 15(4), e1006842 (18 pp.). https://doi.org/10.1371/journal.pcbi.1006842
Negative thermal expansion of ScF<sub>3</sub>: first principles vs empirical molecular dynamics
Bocharov, D., Rafalskij, Y., Krack, M., Putnina, M., & Kuzmin, A. (2019). Negative thermal expansion of ScF3: first principles vs empirical molecular dynamics. IOP conference series: materials science and engineering: Vol. 503. (p. 012001). Presented at the Functional materials and nanotechnologies (FM&NT 2018). https://doi.org/10.1088/1757-899X/503/1/012001
Model of spin liquids with and without time-reversal symmetry
Chen, J. H., Mudry, C., Chamon, C., & Tsvelik, A. M. (2019). Model of spin liquids with and without time-reversal symmetry. Physical Review B, 99(18), 184445 (13 pp.). https://doi.org/10.1103/PhysRevB.99.184445
Stress breaks universal aging behavior in a metallic glass
Das, A., Derlet, P. M., Liu, C., Dufresne, E. M., & Maaß, R. (2019). Stress breaks universal aging behavior in a metallic glass. Nature Communications, 10(1), 5006 (9 pp.). https://doi.org/10.1038/s41467-019-12892-1
The influence of thermal radiation on the free convection inside enclosures
Dehbi, A., Kelm, S., Kalilainen, J., & Mueller, H. (2019). The influence of thermal radiation on the free convection inside enclosures. Nuclear Engineering and Design, 341, 176-185. https://doi.org/10.1016/j.nucengdes.2018.10.025
Emergent structural length scales in a model binary glass - the micro-second molecular dynamics time-scale regime
Derlet, P. M., & Maaß, R. (2019). Emergent structural length scales in a model binary glass - the micro-second molecular dynamics time-scale regime. Journal of Alloys and Compounds. https://doi.org/10.1016/j.jallcom.2019.153209
The two-photon reversible reaction of the bistable jumping spider rhodopsin-1
Ehrenberg, D., Varma, N., Deupi, X., Koyanagi, M., Terakita, A., Schertler, G. F. X., … Lesca, E. (2019). The two-photon reversible reaction of the bistable jumping spider rhodopsin-1. Biophysical Journal, 116(7), 1248-1258. https://doi.org/10.1016/j.bpj.2019.02.025
Matching of turn pattern measurements for cyclotrons using multiobjective optimization
Frey, M., Snuverink, J., Baumgarten, C., & Adelmann, A. (2019). Matching of turn pattern measurements for cyclotrons using multiobjective optimization. Physical Review Accelerators and Beams, 22(6), 064602 (13 pp.). https://doi.org/10.1103/PhysRevAccelBeams.22.064602
On architecture and performance of adaptive mesh refinement in an electrostatics Particle-In-Cell code
Frey, M., Adelmann, A., & Locans, U. (2019). On architecture and performance of adaptive mesh refinement in an electrostatics Particle-In-Cell code. Computer Physics Communications, 106912 (18 pp.). https://doi.org/10.1016/j.cpc.2019.106912
 

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