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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)

Niklas Witt, Erik G. C. P. van Loon, Takuya Nomoto, Ryotaro Arita, Tim Wehling: An efficient fluctuation exchange approach to low-temperature spin fluctuations and superconductivity: from the Hubbard model to NaxCoO2⋅yH2O, arXiv: 2012.04562, (2020)

Junho Choi, Matthias Florian, Alexander Steinhoff, Daniel Erben, Kha Tran, Liuyang Sun, Jiamin Quan, Robert Claassen, Somak Majumder, Jennifer A Hollingsworth, Takashi Taniguchi, Kenji Watanabe, Keiji Ueno, Akshay Singh, Galan Moody, Frank Jahnke, Xiaoqin Li: Twist Angle Dependent Interlayer Exciton Lifetimes in van der Waals Heterostructures, arXiv:2007.15196 (2020)

Julian Klein, Alexander Hötger, Matthias Florian, Alexander Steinhoff, Alex Delhomme, Takashi Taniguchi, Kenji Watanabe, Frank Jahnke, Alexander W Holleitner, Clément Faugeras, Marek Potemski, Jonathan J Finley, Andreas V Stier: Quantized many-body spin-valley textures in charge tunable monolayer MoS2, arXiv:2007.14441 (2020)

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, Alexander W Holleitner: Scalable single-photon sources in atomically thin MoS2, arXiv:2002.08819 (2020)



C. Gies and A. Steinhoff, “Atomically Thin van der Waals Semiconductors – A Theoretical Perspective”, Review Article, accepted for publication and to appear in Laser & Photonics Reviews (2021)


Sören Kreinberg, Kaisa Laiho, Frederik Lohof, William E. Hayenga, Pawel Holewa, Christopher Gies, Mercedeh Khajavikhan, Stephan Reitzenstein: Thresholdless Transition to Coherent Emission at Telecom Wavelengths from Coaxial Nanolasers with Excitation Power Dependent β‐Factors. Laser Photonics Rev. 2020, 14, 2000065.                                                                                                                                          DOI:

Michael Wagstaffe, Lukas Wenthaus, Adrian Dominguez-Castro, Simon Chung,Guilherme Dalla Lana Semione, Steffen Palutke, Giuseppe Mercurio, Siarhei Dziarzhytski, Harald Redlin,Nicolai Klemke, Yudong Yang, Thomas Frauenheim, Adriel Dominguez, Franz Kärtner, Angel Rubio,Wilfried Wurth, Andreas Stierle, and Heshmat Noei: Ultrafast Real-Time Dynamics of CO Oxidation over an OxidePhotocatalyst. ACS Catal. 2020, 10, 22, 13650–13658. DOI:

This paper is also the cover of the new release of ACS Catalysis Vol.10 Issue 22

Bold, B. M.; Sokolov, M.; Maity, S.; Wanko, M.; Dohmen, P. M.; Kranz, J. J.; Kleinekathöfer, U.; Höfener, S.; Elstner, M. Benchmark and Performance of Long-Range Corrected Time-Dependent Density Functional Tight Binding (LC-TD-DFTB) on Rhodopsins and Light-Harvesting Complexes. Phys. Chem. Chem. Phys. 202022, 10500– 10518 

Maity, S.; Bold, B. M.; Prajapati, J. D.; Sokolov, M.; Kubař, T.; Elstner, M.; Kleinekathöfer, U. DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex. J. Phys. Chem. Lett.2020, 11, 8660–8667. 

K Barthelmi, J Klein, A Hötger, L Sigl, F Sigger, E Mitterreiter, S Rey, Samuel Gyger, M Lorke, M Florian, F Jahnke, T Taniguchi, K Watanabe, Val Zwiller, KD Jöns, U Wurstbauer, C Kastl, A Weber-Bargioni, JJ Finley, K Müller, AW Holleitner: Atomistic defects as single-photon emitters in atomically thin MoS2, Applied Physics Letters, 117, 7, 070501 (2020)

T. Teusch, T. Klüner: Photodesorption mechanism of water on WO3(001) – a combined embedded cluster, computational intelligence and wave packet approach, Phys. Chem. Chem. Phys., 22, 19267-19274 (2020).

T. Petersen, T. Klüner: Water Adsorption on Ideal Anatase-TiO2(101) - An Embedded Cluster Model for Accurate Adsorption Energetics and Excited State Properties, Z. Phys. Chem. - Special Issue on Photoelectrolysis, 234, 5, 813-834 (2020).

T. Petersen, T. Klüner, "Photodesorption of H2O from Anatase-TiO2(101): A Combined Quantum Chemical and Quantum Dynamical Study," J. Phys. Chem. C, 124, 21, 11444-11455 (2020).

Alexander Steinhoff, Matthias Florian, Frank Jahnke: Dynamical screening effects of substrate phonons on two-dimensional excitons Physical Review B 101 (4), 045411 (2020)

Tania Palmieri, Edoardo Baldini, Alexander Steinhoff, Ana Akrap, Márton Kollár, Endre Horváth, László Forró, Frank Jahnke and Majed Chergui: Mahan excitons in room-temperature methylammonium lead bromide perovskites Nature Communications 11, 850 (2020)

Thomas P Darlington, Christian Carmesin, Matthias Florian, Emanuil Yanev, Obafunso Ajayi, Jenny Ardelean, Daniel A Rhodes, Augusto Ghiotto, Andrey Krayev, Kenji Watanabe, Takashi Taniguchi, Jeffrey W Kysar, Abhay N Pasupathy, James C Hone, Frank Jahnke, Nicholas J Borys, P James Schuck: Imaging strain-localized excitons in nanoscale bubbles of monolayer WSe2 at room temperature, Nature Nanotechnology (2020).

J. Berges, E. G. C. P. van Loon, A. Schobert, M. Rösner, T. O. Wehling: Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides, Phys. Rev. B 101, 155107 (2020), DOI: 10.1103/PhysRevB.101.155107


Rahman, H.; Karasch, P.; Ryndyk, D. A.; Frauenheim, T.; and Kleinekathöfer, U.; J. Phys. Chem. C, 2019, 123, 9590. 

Rahman, H.; Kleinekathöfer, U. Chebyshev hierarchical equations of motion for systems with arbitrary spectral densities and temperatures, J. Chem. Phys.2019, 150, 244104 

Maity, S.; Gelessus, A.; Daskalakis, V.; Kleinekathöfer, U. On a chlorophyll-caroteinoid coupling in LHCII. Chem. Phys.2019, 526, 110439. 

Daskalakis, V.; Maity, S.; Hart, C. L.; Stergiannakos, T.; Duffy, C. D. P.; Kleinekathöfer, U. Structural Basis for Allosteric Regulation in the Major Antenna Trimer of Photosystem II. J. Phys. Chem. B2019, 123, 9609–9615. 

T. Teusch, T. Klüner, "Understanding the Water Splitting Mechanism on WO3(001) - A Theoretical Approach," J. Phys. Chem. C, 123, 46, 28233-28240 (2019).

Christian Carmesin, Michael Lorke, Matthias Florian, Daniel Erben, Alexander Schulz, Tim O Wehling, Frank Jahnke: Quantum-dot-like states in molybdenum disulfide nanostructures due to the interplay of local surface wrinkling, strain, and dielectric confinement, Nano letters 19 (5), 3182-3186 (2019)

J Klein, M Lorke, M Florian, F Sigger, L Sigl, S Rey, J Wierzbowski, J Cerne, K Müller, E Mitterreiter, P Zimmermann, T Taniguchi, K Watanabe, U Wurstbauer, M Kaniber, M Knap, Richard Schmidt, JJ Finley, AW Holleitner: Site-selectively generated photon emitters in monolayer MoS2 via local helium ion irradiation, Nature communications 10 (1), 1-8 (2019)

Jue Wang, Jenny Ardelean, Yusong Bai, Alexander Steinhoff, Matthias Florian, Frank Jahnke, Xiaodong Xu, Mackillo Kira, James Hone, X-Y Zhu: Optical generation of high carrier densities in 2D semiconductor heterobilayers, Science advances 5 (9), eaax0145 (2019)

J. Klein, A. Kerelsky, M. Lorke, M. Florian, F. Sigger, J. Kiemle, MC. Reuter, T. Taniguchi, K. Watanabe, JJ Finley, AN Pasupathy, AW Holleitner, FM Ross, U. Wurstbauer: Impact of substrate induced band tail states on the electronic and optical properties of MoS2, Applied Physics Letters 115 (26), 261603 (2019)

J. Hall, N. Ehlen, J. Berges, E. van Loon, C. van Efferen, C. Murray, M. Rösner, J. Li, B. V. Senkovskiy, M. Hell, M. Rolf, T. Heider, M. C. Asensio, J. Avila, L. Plucinski, T. Wehling, A. Grüneis, T. Michely: Environmental Control of Charge Density Wave Order in Monolayer 2H-TaS₂, ACS Nano 13, 10210 (2019), DOI: 10.1021/acsnano.9b03419

F. Lohof, A. Steinhoff, M. Lorke, M. Florian, D. Erben, F. Jahnke, C. Gies: Prospects and limitations of transition-metal dichalcogenide laser gain materials in Nano Lett. 19, 210 (2019)


Mallus, M. I.; Shakya, Y.; Prajapati, J. D.; Kleinekathöfer, U. Environmental effects on the dynamics in the light-harvesting complexes LH2 and LH3 based on molecular simulations. Chem. Phys. 2018, 515, 141−151.

Alexander Steinhoff, Matthias Florian, Akshay Singh, Kha Tran, Mirco Kolarczik, Sophia Helmrich, Alexander W Achtstein, Ulrike Woggon, Nina Owschimikow, Frank Jahnke, Xiaoqin Li: Biexciton fine structure in monolayer transition metal dichalcogenides, Nature Physics 14 (12), 1199-1204 (2018)

P. Klement, C. Steinke, S. Chatterjee, T. Wehling, M. Eickhoff, 2D Mater. 5, 045025 (2018)

E. Kamil, J. Berges, G. Schönhoff, M. Rösner, M. Schüler, G. Sangiovanni, T. O. Wehling: Electronic structure of single layer 1T-NbSe₂: interplay of lattice distortions, non-local exchange, and Mott–Hubbard correlations, Journal of Physics: Condensed Matter 30, 325601 (2018), DOI: 10.1088/1361-648X/aad215

F. Lohof, R. Barzel, P. Gartner, C. Gies: Delayed Transition to Coherent Emission in Nanolasers with Extended Gain Media in Physical Review Applied 10, (2018), 054055

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

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)


A Steinhoff, M Florian, M Rösner, G Schönhoff, TO Wehling, F Jahnke: Exciton fission in monolayer transition metal dichalcogenide semiconductors Nature communications 8 (1), 1-11 (2017)

C. Steinke, D. Mourad, M. Rösner, M. Lorke, C. Gies, F. Jahnke, G.Czycholl, T. Wehling, Phys. Rev. B 96, 045431 (2017)

N. Néel, C. Steinke, T. Wehling, J. Kröger, Phys. Rev. B 95, 161410 (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