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Ultralow Thermal Conductivity in Two-Dimensional MoO3.
Tong Z, Dumitrică T, Frauenheim T. Tong Z, et al. Among authors: dumitrica t. Nano Lett. 2021 May 26;21(10):4351-4356. doi: 10.1021/acs.nanolett.1c00935. Epub 2021 May 12. Nano Lett. 2021. PMID: 33979160
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.
Hourahine B, Aradi B, Blum V, Bonafé F, Buccheri A, Camacho C, Cevallos C, Deshaye MY, Dumitrică T, Dominguez A, Ehlert S, Elstner M, van der Heide T, Hermann J, Irle S, Kranz JJ, Köhler C, Kowalczyk T, Kubař T, Lee IS, Lutsker V, Maurer RJ, Min SK, Mitchell I, Negre C, Niehaus TA, Niklasson AMN, Page AJ, Pecchia A, Penazzi G, Persson MP, Řezáč J, Sánchez CG, Sternberg M, Stöhr M, Stuckenberg F, Tkatchenko A, Yu VW, Frauenheim T. Hourahine B, et al. Among authors: dumitrica t. J Chem Phys. 2020 Mar 31;152(12):124101. doi: 10.1063/1.5143190. J Chem Phys. 2020. PMID: 32241125 Free article.
Anisotropic Phononic and Electronic Thermal Transport in BeN4.
Tong Z, Pecchia A, Yam C, Zhou L, Dumitrică T, Frauenheim T. Tong Z, et al. Among authors: dumitrica t. J Phys Chem Lett. 2022 May 26;13(20):4501-4505. doi: 10.1021/acs.jpclett.2c01104. Epub 2022 May 16. J Phys Chem Lett. 2022. PMID: 35575731
Erratum: "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations" [J. Chem. Phys. 152, 124101 (2020)].
Hourahine B, Aradi B, Blum V, Bonafé F, Buccheri A, Camacho C, Cevallos C, Deshaye MY, Dumitrică T, Dominguez A, Ehlert S, Elstner M, van der Heide T, Hermann J, Irle S, Jakowski J, Kranz JJ, Köhler C, Kowalczyk T, Kubař T, Lee IS, Lutsker V, Maurer RJ, Min SK, Mitchell I, Negre C, Niehaus TA, Niklasson AMN, Page AJ, Pecchia A, Penazzi G, Persson MP, Řezáč J, Sánchez CG, Sternberg M, Stöhr M, Stuckenberg F, Tkatchenko A, Yu VW, Frauenheim T. Hourahine B, et al. Among authors: dumitrica t. J Chem Phys. 2022 Jul 21;157(3):039901. doi: 10.1063/5.0103026. J Chem Phys. 2022. PMID: 35868926 No abstract available.
41 results