Computing and Compressing Electron Repulsion Integrals on FPGAs
X. Wu, T. Kenter, R. Schade, T. Kühne, C. Plessl, in: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–173.
LibreCat: /record/43228
DOI: 10.1109/FCCM57271.2023.00026
arXiv: 2303.13632

Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics
R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023).
LibreCat: /record/45361
DOI: 10.1177/10943420231177631

Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad
M. Nowakowski, M. Huber-Gedert, H. Elgabarty, J. Kubicki, A. Kertem, N. Lindner, D. Khakhulin, F.A. Lima, T.-K. Choi, M. Biednov, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez-Fernandez, M.A. Salem, T. Kühne, W. Gawelda, M. Bauer, Arxiv (2023).
LibreCat: /record/40982

Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water
V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Nature Chemistry 14 (2022) 1031–1037.
LibreCat: /record/34300
DOI: 10.1038/s41557-022-00977-2

Second-harmonic generation in atomically thin <mml:math xmlns:mml="http://www..org/1998/Math/MathML"><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext></mml:mtext><mml:mi>Ti</mml:mi><mml:msub><mml:mrow><mml:mi>Se</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> and its possible origin from charge density wave transitions
R. Zhang, W. Ruan, J. Yu, L. Gao, H. Berger, L. Forró, K. Watanabe, T. Taniguchi, A. Ranjbar, R.V. Belosludov, T. Kühne, M.S. Bahramy, X. Xi, Physical Review B 105 (2022).
LibreCat: /record/33679
DOI: 10.1103/physrevb.105.085409

Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators
M. Khazaei, A. Ranjbar, Y. Kang, Y. Liang, R. Khaledialidusti, S. Bae, H. Raebiger, V. Wang, M.J. Han, H. Mizoguchi, M.S. Bahramy, T. Kühne, R.V. Belosludov, K. Ohno, H. Hosono, Advanced Functional Materials 32 (2022).
LibreCat: /record/33682
DOI: 10.1002/adfm.202110930

Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks
B. Schulze Lammers, N. López-Salas, J. Stein Siena, H. Mirhosseini, D. Yesilpinar, J.J. Heske, T. Kühne, H. Fuchs, M. Antonietti, H. Mönig, ACS Nano 16 (2022) 14284–14296.
LibreCat: /record/33676
DOI: 10.1021/acsnano.2c04439

On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.
A. Henao Aristizabal, Y. Gohar, R. Whilhelm, T. Kühne, (2022).
LibreCat: /record/33678

CEN: Improved charge equilibration via neural network technique
E.R. Khajehpasha, J.A. Finkler, T. Kühne, A. Ghasemi, Physical Review B 105 (2022).
LibreCat: /record/33680
DOI: 10.1103/physrevb.105.144106

Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se<sub>2</sub> Solar Cell Absorbers
A. Elizabeth, S.K. Sahoo, H. Phirke, T. Kodalle, T. Kühne, J.-N. Audinot, T. Wirtz, A. Redinger, C.A. Kaufmann, H. Mirhosseini, H. Mönig, ACS Applied Materials &;amp; Interfaces 14 (2022) 34101–34112.
LibreCat: /record/33686
DOI: 10.1021/acsami.2c08257

Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            ThinFilm Solar Cells
M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini, R. Wuerz, O. CojocaruMirédin, Advanced Materials 34 (2022).
LibreCat: /record/33689
DOI: 10.1002/adma.202203954

Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?
J. Ibaceta-Jaña, M. Chugh, A.S. Novikov, H. Mirhosseini, T. Kühne, B. Szyszka, M.R. Wagner, R. Muydinov, The Journal of Physical Chemistry C 126 (2022) 16215–16226.
LibreCat: /record/33690
DOI: 10.1021/acs.jpcc.2c02984

Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid
E. Lepre, J.J. Heske, M. Nowakowski, E. Scoppola, I. Zizak, T. Heil, T. Kühne, M. Antonietti, N. López-Salas, J. Albero, Nano Energy 97 (2022).
LibreCat: /record/33683
DOI: 10.1016/j.nanoen.2022.107191

Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water
V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water, LibreCat University, 2022.
LibreCat: /record/33688
DOI: 10.5281/ZENODO.6514905

cRed Carbond: A Rediscovered Covalent Crystalline Semiconductor
M. Odziomek, P. Giusto, J. Kossmann, N.V. Tarakina, J.J. Heske, S.M. Rivadeneira, W. Keil, C. Schmidt, S. Mazzanti, O. Savateev, L. PerdigónToro, D. Neher, T. Kühne, M. Antonietti, N. LópezSalas, Advanced Materials 34 (2022).
LibreCat: /record/33687
DOI: 10.1002/adma.202206405

Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS
T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P. Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022).
LibreCat: /record/33691
DOI: 10.1016/j.apsusc.2022.154525

The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity
C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M. Tiemann, Advanced Materials Interfaces 9 (2022).
LibreCat: /record/33685
DOI: 10.1002/admi.202200245

Roadmap on Electronic Structure Codes in the Exascale Era
V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022).
LibreCat: /record/33493
arXiv: 2209.12747

CK on the road to exascale
T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).
LibreCat: /record/32404
arXiv: 2205.14741

Parallel quantum chemistry on noisy intermediate-scale quantum computers
R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 033160.
LibreCat: /record/33226
DOI: 10.1103/PhysRevResearch.4.033160