Publications

2018

T. Petersen, J. Mitschker, T. Klüner: High-dimensional wave packet dynamics from first principles: Photodissociation of water on TiO2 -rutile (110) in Journal of Photochemistry and Photobiology A: Chemistry (2018), pp. 535-544, DOI: 10.1016/j.jphotochem.2018.01.037

T. Petersen, J. Mitschker, T. Klüner: Photochemical Water Splitting on Titania Surfaces: Atomistic Insight From First Principles in Module in Reference Module in Chemistry, Molecular Sciences and Chemical Engineering: Interfacial Chemistry - Surfaces and Electrochemistry Elsevier (2017), DOI: 10.1016/B978-0-12-409547-2.14189-7

T. Teusch, T. Klüner: Adsorption of SO² on the TiO_2 Rutile (110) Surface from First Principles in: F. Kongoli, F. Marquis, N. Chikhradze: Sustainable Industrial Processing Summit & Exhibition (SIPS): Marquis Intl. Symp. / New and Advanced Materials and Technologies, Vol. 5. Montreal (Canada): FLOGEN Star Outreach (2017), p. 189-195.

M. Florian, M. Hartmann, A. Steinhoff, J. Klein, A. Holleitner, J. J. Finley, T. O. Wehling, M. Kaniber, C. Gies: The dielectric impact of layer distances on exciton and trion binding energies in van der Waals heterostructures, Nano Lett. *18*, 2725 (2018), DOI: 10.1021/acs.nanolett.8b00840

D. Erben, A. Steinhoff, C.Gies, G.Schönhoff, T. Wehling, F. Jahnke: Excitation-induced transition to indirect band gaps in automatically thin transition-metal dichalcogenide semiconductors, Physical Review B98 (3), 035434

J. Klein et al.: Robust valley polarization of helium ion modified atomically thin MoS2, 2D Materials, volume 5 (2018), 011007 

L. Yuan et al.: Photocarrier generation from interlayer charge-transfer transitions in WS2-graphene heterostructures, Science Advances, 2018, volume 4, e1700324, DOI: 10.1126/sciadv.1700324 

M. Laurien, B. Demir, H. Büttemeyer, A. Herrmann, T. Walsh, L. Colombi Ciacchi: Atomistic modelling of the formation of a thermoset/thermoplastic interphase during co-curing, Macromolecules, DOI: 10.1021/acs.macromol.8b00736 (2018)

S. Lid, D. Carmona, M. Maas, L. Treccani, L. Colombi Ciacchi: Anchoring of iron oxyhydroxide clusters at H and L ferritin subunits, ACS Biomaterials Science & Engineering 4, 483-490 (2018)

2017

S. Lid, S. Köppen, L. Colombi Ciacchi: Creation of models and parametrization of a classical force field for amorphous Al2O3/water interfaces based on density functional theory, Computational Materials Science  volume 140, 307-314 (2017)

Z. Hughes, G. Wei, K.L.M. Drew, L. Colombi Ciacchi, T. Walsh: Adsorption of DNA fragments at aqueous graphite and Au(111) via integration of experiment and simulation, Langmuir, volume 33, 10193-10204 (2017)

Z. Wang, L. Colombi Ciacchi, G. Wei: Recent advances in the synthesis of graphene-based nanomaterials for controlled drug delivery, Applied Sciences 7, 1175 (2017)

A. Surrente et al.: Defect Healing and Charge Transfer-Mediated Valley Polarization in MoS2/MoSe2/MoS2 Trilayer van der Waals Heterostructures, Nano Letters, 2017, 17, 4130−4136, DOI: 10.1021/acs.nanolett.7b00904