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83 Publications
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2023 | Conference Paper | LibreCat-ID: 43228
Wu, Xin, et al. “Computing and Compressing Electron Repulsion Integrals on FPGAs.” 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp. 162–73, doi:10.1109/FCCM57271.2023.00026.
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2023 | Journal Article | LibreCat-ID: 45361 | 
Schade, Robert, et al. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” The International Journal of High Performance Computing Applications, 109434202311776, SAGE Publications, 2023, doi:10.1177/10943420231177631.
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2023 | Preprint | LibreCat-ID: 40982
Nowakowski, Michał, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Arxiv, 2023.
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2022 | Journal Article | LibreCat-ID: 34300
Balos, Vasileios, et al. “Time-Resolved Terahertz–Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water.” Nature Chemistry, vol. 14, no. 9, Springer Science and Business Media LLC, 2022, pp. 1031–37, doi:10.1038/s41557-022-00977-2.
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2022 | Journal Article | LibreCat-ID: 33679
Zhang, Ruiming, et al. “Second-Harmonic Generation in Atomically Thin <mml:Math Xmlns:Mml="http://Www.W3.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.” Physical Review B, vol. 105, no. 8, 085409, American Physical Society (APS), 2022, doi:10.1103/physrevb.105.085409.
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2022 | Journal Article | LibreCat-ID: 33682
Khazaei, Mohammad, et al. “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators.” Advanced Functional Materials, vol. 32, no. 20, 2110930, Wiley, 2022, doi:10.1002/adfm.202110930.
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2022 | Journal Article | LibreCat-ID: 33676
Schulze Lammers, Bertram, et al. “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” ACS Nano, vol. 16, no. 9, American Chemical Society (ACS), 2022, pp. 14284–96, doi:10.1021/acsnano.2c04439.
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2022 | Preprint | LibreCat-ID: 33678
Henao Aristizabal, Andres, et al. 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
2022 | Journal Article | LibreCat-ID: 33680
Khajehpasha, Ehsan Rahmatizad, et al. “CENT2: Improved Charge Equilibration via Neural Network Technique.” Physical Review B, vol. 105, no. 14, 144106, American Physical Society (APS), 2022, doi:10.1103/physrevb.105.144106.
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2022 | Journal Article | LibreCat-ID: 33686
Elizabeth, Amala, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers.” ACS Applied Materials & Interfaces, vol. 14, no. 29, American Chemical Society (ACS), 2022, pp. 34101–12, doi:10.1021/acsami.2c08257.
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2022 | Journal Article | LibreCat-ID: 33689
Raghuwanshi, Mohit, et al. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells.” Advanced Materials, vol. 34, no. 37, 2203954, Wiley, 2022, doi:10.1002/adma.202203954.
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2022 | Journal Article | LibreCat-ID: 33690
Ibaceta-Jaña, Josefa, et al. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry C, vol. 126, no. 38, American Chemical Society (ACS), 2022, pp. 16215–26, doi:10.1021/acs.jpcc.2c02984.
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2022 | Journal Article | LibreCat-ID: 33683
Lepre, Enrico, et al. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.” Nano Energy, vol. 97, 107191, Elsevier BV, 2022, doi:10.1016/j.nanoen.2022.107191.
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2022 | Research Data | LibreCat-ID: 33688
Balos, Vasileios, et al. Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University, 2022, doi:10.5281/ZENODO.6514905.
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2022 | Journal Article | LibreCat-ID: 33687
Odziomek, Mateusz, et al. “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor.” Advanced Materials, vol. 34, no. 40, 2206405, Wiley, 2022, doi:10.1002/adma.202206405.
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2022 | Journal Article | LibreCat-ID: 33691
de los Arcos, Teresa, 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.” Applied Surface Science, vol. 604, 154525, Elsevier BV, 2022, doi:10.1016/j.apsusc.2022.154525.
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2022 | Journal Article | LibreCat-ID: 33685 |
Weinberger, Christian, et al. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces, vol. 9, no. 20, 2200245, Wiley, 2022, doi:10.1002/admi.202200245.
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2022 | Preprint | LibreCat-ID: 32404
Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.
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2022 | Journal Article | LibreCat-ID: 33226 |
Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. Research, vol. 4, American Physical Society, 2022, p. 033160, doi:10.1103/PhysRevResearch.4.033160.
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