2021

 

Preprints

Niklas Witt, José M. Pizarro, Takuya Nomoto, Ryotaro Arita, Tim O. Wehling: Doping fingerprints of spin and lattice fluctuations in moiré superlattice systems, https://arxiv.org/abs/2108.01121 (2021)

Filippo Balzaretti, Maria von Einem, Luca Gerhards, Wilke Dononelli, Tim Stauch, Thorsten Klüner, Susan Köppen, Charge-Transfer Promoted Fixation of Glyphosate on TiO2 - a Multiscale Approach, chemrxiv.14465436 (2021)

Verena Gupta, Filippo Balzaretti, Pu Gou, Susan Köppen, Thomas Frauenheim,  Adriel Dominguez Garcia, NO Degradation on the Anatase TiO2 (001) Surface in the Presence of Water, chemrxiv.14465163 (2021)

S. Maity, P. Sarngadharan, V. Daskalakis, U. Kleinekathöfer, Time-Dependent Atomistic Simulations of the CP29 Light-Harvesting Complex, arXiv:2104.05034 (2021)

Johannes Schall, Marielle Deconinck, Nikolai Bart, Matthias Florian,Martin von Helversen, Christian Dangel, Ronny Schmidt, Lucas Bremer, Frederik Bopp, Isabell Hüllen, Christopher Gies, Dirk Reuter, Andreas D. Wieck, Sven Rodt, Jonathan J. Finley, Frank Jahnke, Arne Ludwig, Stephan Reitzenstein: Bright electrically controllable quantum-dot-molecule devices fabricated by in-situ electron-beam lithography, arXiv:2101.03630 (2021)

Erik G. C. P. van Loon, Jan Berges, Tim O. Wehling: Downfolding approaches to electron-ion coupling: Constrained density-functional perturbation theory for molecules, arXiv:2102.10072 (2021)

E. Khorasani, T. Frauenheim, B. Aradi, P. Deák: Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride, arXiv:2101.09802 (2021)

Camiel van Efferen, Jan Berges, Joshua Hall, Erik van Loon, Stefan Kraus, Arne Schobert, Tobias Wekking, Felix Huttmann, Eline Plaar, Nico Rothenbach, Katharina Ollefs, Lucas Machado Arruda, Nick Brookes, Gunnar Schoenhoff, Kurt Kummer, Heiko Wende, Tim Wehling, Thomas Michely: A full gap above the Fermi level: the charge density wave of monolayer VS₂, arXiv:2101.01140 (2021)

 

Publications

Filippo Balzaretti, Verena Gupta, Lucio Colombi Ciacchi, Balint Aradi, Thomas Frauenheim, Susan Köppen: Water Reactions on Reconstructed Rutile TiO2: A Density Functional Theory/Density Functional Tight Binding Approach, https://pubs.acs.org/doi/10.1021/acs.jpcc.1c00871 (2021)

Niklas Witt, Erik G. C. P. van Loon, Takuya Nomoto, Ryotaro Arita, and Tim O. Wehling: Efficient fluctuation-exchange approach to low-temperature spin fluctuations and superconductivity: From the Hubbard model to NaxCoO2⋅yH2O, Phys. Rev. B 103, 205148, https://doi.org/10.1103/PhysRevB.103.205148 (2021)

Muhammad S. Ramzan, Jens Kunstmann, Agnieszka B. Kuc: Tuning Valleys and Wave Functions of van der Waals Heterostructures by Varying the Number of Layers: A First‐Principles Study, https://doi.org/10.1002/smll.202008153 (2021)

Dante M. Kennes, Martin Claassen, Lede Xian, Antoine Georges, Andrew J. Millis, James Hone, Cory R. Dean, D. N. Basov, Abhay N. Pasupathy, Angel Rubio, Moiré heterostructures as a condensed-matter quantum simulator, Nature Physics, volume 17, pages155–163, https://doi.org/10.1038/s41567-020-01154-3 (2021)

Mauricio Chagas da Silva, Michael Lorke, Bálint Aradi, Meisam Farzalipour Tabriz, Thomas Frauenheim, Angel Rubio, Dario Rocca, and Peter Deák: Self-Consistent Potential Correction for Charged Periodic Systems, Phys. Rev. Lett. 126, 076401, https://doi.org/10.1103/PhysRevLett.126.076401 (2021)

Maity, S.; Daskalakis, V.; Elstner, M.; Kleinekathöfer, U.: Multiscale QM/MM Molecular Dynamics Simulations of the Trimeric Major Light-Harvesting Complex II, Phys. Chem. Chem. Phys. 23, 7407–7417, https://doi.org/10.1039/D1CP01011E (2021)

C. Gies and A. Steinhoff, “Atomically Thin van der Waals Semiconductors – A Theoretical Perspective”, Laser & Photonics Reviews, https://doi.org/10.1002/lpor.202000482 (2021)

S. Endres, L. Colombi Ciacchi, L. Mädler: A review of contact force models between nanoparticles in agglomerates, aggregates, and films, Journal of Aerosol Science 153, 105719 (2021). https://doi.org/10.1016/j.jaerosci.2020.105719

Dorri Halbertal, Nathan R. Finney, Sai S. Sunku, Alexander Kerelsky, Carmen Rubio-Verdú, Sara Shabani, Lede Xian, Stephen Carr, Shaowen Chen, Charles Zhang, Lei Wang, Derick Gonzalez-Acevedo, Alexander S. McLeod, Daniel Rhodes, Kenji Watanabe, Takashi Taniguchi, Efthimios Kaxiras, Cory R. Dean, James C. Hone, Abhay N. Pasupathy, Dante M. Kennes, Angel Rubio, D. N. Basov: Moiré metrology of energy landscapes in van der Waals heterostructures, https://dx.doi.org/10.1038/s41467-020-20428-1 (2021)

Alexander Kerelsky, Carmen Rubio-Verdú, Lede Xian, Dante M. Kennes, Dorri Halbertal, Nathan Finney, Larry Song, Simon Turkel, Lei Wang, Kenji Watanabe, Takashi Taniguchi, James Hone, Cory Dean, Dmitri N. Basov, Angel Rubio, Abhay N. Pasupathy: Moiréless correlations in ABCA graphene, https://dx.doi.org/10.1073/pnas.2017366118 (2021)

Alexander Hötger, Julian Klein, Katja Barthelmi, Lukas Sigl, Florian Sigger, Wolfgang Männer, Samuel Gyger, Matthias Florian, Michael Lorke, Frank Jahnke, Takashi Taniguchi, Kenji Watanabe, Klaus D. Jöns, Ursula Wurstbauer, Christoph Kastl, Kai Müller, Jonathan J. Finley, and Alexander W. Holleitner: Gate-Switchable Arrays of Quantum Light Emitters in Contacted Monolayer MoS2 van der Waals Heterodevices, Nano Lett. 21, 2, 1040–1046 (2021)

Julian Klein, Lukas Sigl, Samuel Gyger, Katja Barthelmi, Matthias Florian, Sergio Rey, Takashi Taniguchi, Kenji Watanabe, Frank Jahnke, Christoph Kastl, Val Zwiller, Klaus D. Jöns, Kai Müller, Ursula Wurstbauer, Jonathan J. Finley, and Alexander W. Holleitner: Engineering the Luminescence and Generation of Individual Defect Emitters in Atomically Thin MoS2, ACS Photonics https://doi.org/10.1021/acsphotonics.0c01907 (2021)

J. Choi, M. Florian, A. Steinhoff, D. Erben, K. Tran, D. S. Kim, L. Sun, J. Quan, R. Claassen, S. Majumder, J. A. Hollingsworth, T. Taniguchi, K. Watanabe, K. Ueno, A. Singh, G. Moody, F. Jahnke, X. Li "Twist Angle-Dependent Interlayer Exciton Lifetimes in van der Waals Heterostructures", Phys. Rev. Lett. 126, 047401 – Published 26 January 2021