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

R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, and C. Plessl, “Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics,”10.1177/10943420231177631__The International Journal of High Performance Computing Applications, Art. no. 109434202311776, 2023, doi:10.1177/10943420231177631 .
LibreCat: /record/45361
DOI: 10.1177/10943420231177631

M. Nowakowski et al., “Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad,” arxiv. 2023.
LibreCat: /record/40982

V. Balos, N. K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, and M. Sajadi, “Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water,”10.1038/s41557-022-00977-2__Nature Chemistry, vol. 14, no. 9, pp. 1031–1037, 2022, doi:10.1038/s41557-022-00977-2 .
LibreCat: /record/34300
DOI: 10.1038/s41557-022-00977-2

R. Zhang et al., “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,”10.1103/physrevb.105.085409__Physical Review B, vol. 105, no. 8, Art. no. 085409, 2022, doi:10.1103/physrevb.105.085409 .
LibreCat: /record/33679
DOI: 10.1103/physrevb.105.085409

M. Khazaei et al., “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators,”10.1002/adfm.202110930__Advanced Functional Materials, vol. 32, no. 20, Art. no. 2110930, 2022, doi:10.1002/adfm.202110930 .
LibreCat: /record/33682
DOI: 10.1002/adfm.202110930

B. Schulze Lammers et al., “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks,”10.1021/acsnano.2c04439__ACS Nano, vol. 16, no. 9, pp. 14284–14296, 2022, doi:10.1021/acsnano.2c04439 .
LibreCat: /record/33676
DOI: 10.1021/acsnano.2c04439

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

E. R. Khajehpasha, J. A. Finkler, T. Kühne, and A. Ghasemi, “CEN: Improved charge equilibration via neural network technique,”10.1103/physrevb.105.144106__Physical Review B, vol. 105, no. 14, Art. no. 144106, 2022, doi:10.1103/physrevb.105.144106 .
LibreCat: /record/33680
DOI: 10.1103/physrevb.105.144106

A. Elizabeth et al., “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se<sub>2</sub> Solar Cell Absorbers,”10.1021/acsami.2c08257__ACS Applied Materials &;amp; Interfaces, vol. 14, no. 29, pp. 34101–34112, 2022, doi:10.1021/acsami.2c08257 .
LibreCat: /record/33686
DOI: 10.1021/acsami.2c08257

M. Raghuwanshi et al., “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            ThinFilm Solar Cells,”10.1002/adma.202203954__Advanced Materials, vol. 34, no. 37, Art. no. 2203954, 2022, doi:10.1002/adma.202203954 .
LibreCat: /record/33689
DOI: 10.1002/adma.202203954

J. Ibaceta-Jaña et al., “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?,”10.1021/acs.jpcc.2c02984__The Journal of Physical Chemistry C, vol. 126, no. 38, pp. 16215–16226, 2022, doi:10.1021/acs.jpcc.2c02984 .
LibreCat: /record/33690
DOI: 10.1021/acs.jpcc.2c02984

E. Lepre et al., “Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid,”10.1016/j.nanoen.2022.107191__Nano Energy, vol. 97, Art. no. 107191, 2022, doi:10.1016/j.nanoen.2022.107191 .
LibreCat: /record/33683
DOI: 10.1016/j.nanoen.2022.107191

V. Balos, N. K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, and 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

M. Odziomek et al., “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor,”10.1002/adma.202206405__Advanced Materials, vol. 34, no. 40, Art. no. 2206405, 2022, doi:10.1002/adma.202206405 .
LibreCat: /record/33687
DOI: 10.1002/adma.202206405

T. de los Arcos et al., “Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS,”10.1016/j.apsusc.2022.154525__Applied Surface Science, vol. 604, Art. no. 154525, 2022, doi:10.1016/j.apsusc.2022.154525 .
LibreCat: /record/33691
DOI: 10.1016/j.apsusc.2022.154525

C. Weinberger et al., “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity,”10.1002/admi.202200245__Advanced Materials Interfaces, vol. 9, no. 20, Art. no. 2200245, 2022, doi:10.1002/admi.202200245 .
LibreCat: /record/33685
DOI: 10.1002/admi.202200245

V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 2022.
LibreCat: /record/33493
arXiv: 2209.12747

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

R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel quantum chemistry on noisy intermediate-scale quantum computers,”10.1103/PhysRevResearch.4.033160__Phys. Rev. Research, vol. 4, p. 033160, 2022, doi:10.1103/PhysRevResearch.4.033160 .
LibreCat: /record/33226
DOI: 10.1103/PhysRevResearch.4.033160