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Page 1
Modern semiempirical electronic structure methods.
Dral PO, Hourahine B, Grimme S. Dral PO, et al. Among authors: hourahine b. J Chem Phys. 2024 Jan 28;160(4):040401. doi: 10.1063/5.0196138. J Chem Phys. 2024. PMID: 38265085 No abstract available.
Imaging Threading Dislocations and Surface Steps in Nitride Thin Films Using Electron Backscatter Diffraction.
Hiller KP, Winkelmann A, Hourahine B, Starosta B, Alasmari A, Feng P, Wang T, Parbrook PJ, Zubialevich VZ, Hagedorn S, Walde S, Weyers M, Coulon PM, Shields PA, Bruckbauer J, Trager-Cowan C. Hiller KP, et al. Among authors: hourahine b. Microsc Microanal. 2023 Dec 21;29(6):1879-1888. doi: 10.1093/micmic/ozad118. Microsc Microanal. 2023. PMID: 37947075
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. J Chem Phys. 2022 Jul 21;157(3):039901. doi: 10.1063/5.0103026. J Chem Phys. 2022. PMID: 35868926 No abstract available.
Kikuchi pattern simulations of backscattered and transmitted electrons.
Winkelmann A, Nolze G, Cios G, Tokarski T, Bała P, Hourahine B, Trager-Cowan C. Winkelmann A, et al. Among authors: hourahine b. J Microsc. 2021 Nov;284(2):157-184. doi: 10.1111/jmi.13051. Epub 2021 Aug 9. J Microsc. 2021. PMID: 34275156 Free article.
New density-functional approximations and beyond: general discussion.
Brandenburg JG, Burke K, Cancio A, Erhard J, Fromager E, Ghosal A, Gidopoulos N, Gori-Giorgi P, Helgaker T, Hourahine B, Jacob CR, Kooi D, Maitra N, Mulay MR, Pernal K, Pribram-Jones A, Reining L, Romaniello P, Ryder MR, Savin A, Skylaris CK, Teale AM, Tozer D, Truhlar DG, Yang W. Brandenburg JG, et al. Among authors: hourahine b. Faraday Discuss. 2020 Dec 4;224(0):166-200. doi: 10.1039/D0FD90023K. Faraday Discuss. 2020. PMID: 33232402 No abstract available.
Challenges for large scale simulation: general discussion.
Brandenburg JG, Burke K, Civalleri B, Cole DJ, Csányi G, David G, Gidopoulos NI, Gowland D, Helgaker T, Herbst MF, Hourahine B, Irons TJP, Jacob CR, Loos PF, Mehta N, Mulay MR, Neugebauer J, Pernal K, Pribram-Jones A, Romaniello P, Ryder MR, Savin A, Sirbu D, Skylaris CK, Truhlar DG, Wetherell J, Yang W. Brandenburg JG, et al. Among authors: hourahine b. Faraday Discuss. 2020 Dec 4;224(0):309-332. doi: 10.1039/D0FD90024A. Faraday Discuss. 2020. PMID: 33227116 No abstract available.
A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron-Nuclear Dynamics and Pump-Probe Spectroscopy Simulations.
Bonafé FP, Aradi B, Hourahine B, Medrano CR, Hernández FJ, Frauenheim T, Sánchez CG. Bonafé FP, et al. Among authors: hourahine b. J Chem Theory Comput. 2020 Jul 14;16(7):4454-4469. doi: 10.1021/acs.jctc.9b01217. Epub 2020 Jun 23. J Chem Theory Comput. 2020. PMID: 32511909 Free article.
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. J Chem Phys. 2020 Mar 31;152(12):124101. doi: 10.1063/1.5143190. J Chem Phys. 2020. PMID: 32241125 Free article.
30 results