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Microcanonical RT-TDDFT simulations of realistically extended devices.
Andermatt S, Bani-Hashemian MH, Ducry F, Brück S, Clima S, Pourtois G, VandeVondele J, Luisier M. Andermatt S, et al. Among authors: vandevondele j. J Chem Phys. 2018 Sep 28;149(12):124701. doi: 10.1063/1.5040048. J Chem Phys. 2018. PMID: 30278661
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, Laino T, Khaliullin RZ, Schütt O, Schiffmann F, Golze D, Wilhelm J, Chulkov S, Bani-Hashemian MH, Weber V, Borštnik U, Taillefumier M, Jakobovits AS, Lazzaro A, Pabst H, Müller T, Schade R, Guidon M, Andermatt S, Holmberg N, Schenter GK, Hehn A, Bussy A, Belleflamme F, Tabacchi G, Glöß A, Lass M, Bethune I, Mundy CJ, Plessl C, Watkins M, VandeVondele J, Krack M, Hutter J. Kühne TD, et al. Among authors: vandevondele j. J Chem Phys. 2020 May 21;152(19):194103. doi: 10.1063/5.0007045. J Chem Phys. 2020. PMID: 33687235
An atomistic picture of the regeneration process in dye sensitized solar cells.
Schiffmann F, Vandevondele J, Hutter J, Urakawa A, Wirz R, Baiker A. Schiffmann F, et al. Among authors: vandevondele j. Proc Natl Acad Sci U S A. 2010 Mar 16;107(11):4830-3. doi: 10.1073/pnas.0913277107. Epub 2010 Mar 5. Proc Natl Acad Sci U S A. 2010. PMID: 20207948 Free PMC article.
Synthesis of a covalent monolayer sheet by photochemical anthracene dimerization at the air/water interface and its mechanical characterization by AFM indentation.
Payamyar P, Kaja K, Ruiz-Vargas C, Stemmer A, Murray DJ, Johnson CJ, King BT, Schiffmann F, Vandevondele J, Renn A, Götzinger S, Ceroni P, Schütz A, Lee LT, Zheng Z, Sakamoto J, Schlüter AD. Payamyar P, et al. Among authors: vandevondele j. Adv Mater. 2014 Apr 2;26(13):2052-8. doi: 10.1002/adma.201304705. Epub 2013 Dec 17. Adv Mater. 2014. PMID: 24347495
68 results