Designing Hydrogen Permeation Barriers in Titanium Aluminium Nitride through First Principles Density Functional Theory Calculations

Autor: Örnek, Cem, Fechte-Heinen, Rainer

This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of TiAlN has no

Externí odkaz: http://arxiv.org/abs/2410.01301

Combining Hammett $\sigma$ constants for $\Delta$-machine learning and catalyst discovery

Autor: Rakotonirina, V. Diana, Bragato, Marco, Heinen, Stefan, von Lilienfeld, O. Anatole

We study the applicability of the Hammett-inspired product (HIP) Ansatz to model relative substrate binding within homogenous organometallic catalysis, assigning $\sigma$ and $\rho$ to ligands and metals, respectively. Implementing an additive combin

Externí odkaz: http://arxiv.org/abs/2405.07747

Universal Dynamics at the Lowest Temperatures

Autor: Siovitz, Ido, Heinen, Philipp, Rasch, Niklas, Lannig, Stefan, Deller, Yannick, Strobel, Helmut, Oberthaler, Markus, Gasenzer, Thomas

Publikováno v: Proceedings of the 8th bwHPC Symposium (2022), p. 51

High-performance graphical processing units (GPU) are used for the repeated parallelised propagation of non-linear partial differential equations on large spatio-temporal grids. The main challenge results as a combination of the requirement of large

Externí odkaz: http://arxiv.org/abs/2310.03636

Autonomous data extraction from peer reviewed literature for training machine learning models of oxidation potentials

Autor: Lee, Siwoo, Heinen, Stefan, Khan, Danish, von Lilienfeld, O. Anatole

We present an automated data-collection pipeline involving a convolutional neural network and a large language model to extract user-specified tabular data from peer-reviewed literature. The pipeline is applied to 74 reports published between 1957 an

Externí odkaz: http://arxiv.org/abs/2308.00389

The IceCube-Gen2 Collaboration -- Contributions to the 38th International Cosmic Ray Conference (ICRC2023)

Autor: IceCube-Gen2, Abbasi, R., Ackermann, M., Adams, J., Agarwalla, S. K., Aguilar, J. A., Ahlers, M., Alameddine, J. M., Amin, N. M., Andeen, K., Anton, G., Argüelles, C., Ashida, Y., Athanasiadou, S., Audehm, J., Axani, S. N., Bai, X., V., A. Balagopal, Baricevic, M., Barwick, S. W., Basu, V., Bay, R., Tjus, J. Becker, Beise, J., Bellenghi, C., Benning, C., BenZvi, S., Berley, D., Bernardini, E., Besson, D. Z., Bishop, A., Blaufuss, E., Blot, S., Bohmer, M., Bontempo, F., Book, J. Y., Borowka, J., Meneguolo, C. Boscolo, Böser, S., Botner, O., Böttcher, J., Bouma, S., Bourbeau, E., Braun, J., Brinson, B., Brostean-Kaiser, J., Burley, R. T., Busse, R. S., Butterfield, D., Campana, M. A., Carloni, K., Carnie-Bronca, E. G., Cataldo, M., Chattopadhyay, S., Chau, N., Chen, C., Chen, Z., Chirkin, D., Choi, S., Clark, B. A., Clark, R., Classen, L., Coleman, A., Collin, G. H., Conrad, J. M., Cowen, D. F., Dasgupta, B., Dave, P., Deaconu, C., De Clercq, C., De Kockere, S., DeLaunay, J. J., Delgado, D., Deng, S., Deoskar, K., Desai, A., Desiati, P., de Vries, K. D., de Wasseige, G., DeYoung, T., Diaz, A., Díaz-Vélez, J. C., Dittmer, M., Domi, A., Dujmovic, H., DuVernois, M. A., Ehrhardt, T., Eller, P., Ellinger, E., Mentawi, S. El, Elsässer, D., Engel, R., Erpenbeck, H., Evans, J., Evans, J. J., Evenson, P. A., Fan, K. L., Fang, K., Farrag, K., Fazely, A. R., Fedynitch, A., Feigl, N., Fiedlschuster, S., Finley, C., Fischer, L., Flaggs, B., Fox, D., Franckowiak, A., Fritz, A., Fujii, T., Fürst, P., Gallagher, J., Ganster, E., Garcia, A., Gerhardt, L., Gernhaeuser, R., Ghadimi, A., Giri, P., Glaser, C., Glauch, T., Glüsenkamp, T., Goehlke, N., Goswami, S., Grant, D., Gray, S. J., Gries, O., Griffin, S., Griswold, S., Guevel, D., Günther, C., Gutjahr, P., Haack, C., Azim, T. Haji, Hallgren, A., Halliday, R., Hallmann, S., Halve, L., Halzen, F., Hamdaoui, H., Minh, M. Ha, Hanson, K., Hardin, J., Harnisch, A. A., Hatch, P., Haugen, J., Haungs, A., Heinen, D., Helbing, K., Hellrung, J., Hendricks, B., Henningsen, F., Henrichs, J., Heuermann, L., Heyer, N., Hickford, S., Hidvegi, A., Hignight, J., Hill, C., Hill, G. C., Hoffman, K. D., Hoffmann, B., Holzapfel, K., Hori, S., Hoshina, K., Hou, W., Huber, T., Huege, T., Hughes, K., Hultqvist, K., Hünnefeld, M., Hussain, R., Hymon, K., In, S., Ishihara, A., Jacquart, M., Janik, O., Jansson, M., Japaridze, G. S., Jeong, M., Jin, M., Jones, B. J. P., Kalekin, O., Kang, D., Kang, W., Kang, X., Kappes, A., Kappesser, D., Kardum, L., Karg, T., Karl, M., Karle, A., Katori, T., Katz, U., Kauer, M., Kelley, J. L., Zathul, A. Khatee, Kheirandish, A., Kiryluk, J., Klein, S. R., Kobayashi, T., Kochocki, A., Kolanoski, H., Kontrimas, T., Köpke, L., Kopper, C., Koskinen, D. J., Koundal, P., Kovacevich, M., Kowalski, M., Kozynets, T., Krauss, C. B., Kravchenko, I., Krishnamoorthi, J., Krupczak, E., Kumar, A., Kun, E., Kurahashi, N., Lad, N., Gualda, C. Lagunas, Larson, M. J., Latseva, S., Lauber, F., Lazar, J. P., Lee, J. W., DeHolton, K. Leonard, Leszczyńska, A., Lincetto, M., Liu, Q. R., Liubarska, M., Lohan, M., Lohfink, E., LoSecco, J., Love, C., Mariscal, C. J. Lozano, Lu, L., Lucarelli, F., Lyu, Y., Madsen, J., Mahn, K. B. M., Makino, Y., Mancina, S., Mandalia, S., Sainte, W. Marie, Mariş, I. C., Marka, S., Marka, Z., Marsee, M., Martinez-Soler, I., Maruyama, R., Mayhew, F., McElroy, T., McNally, F., Mead, J. V., Meagher, K., Mechbal, S., Medina, A., Meier, M., Merckx, Y., Merten, L., Meyers, Z., Micallef, J., Mikhailova, M., Mitchell, J., Montaruli, T., Moore, R. W., Morii, Y., Morse, R., Moulai, M., Mukherjee, T., Naab, R., Nagai, R., Nakos, M., Narayan, A., Naumann, U., Necker, J., Negi, A., Nelles, A., Neumann, M., Niederhausen, H., Nisa, M. U., Noell, A., Novikov, A., Nowicki, S. C., Nozdrina, A., Oberla, E., Pollmann, A. Obertacke, O'Dell, V., Oehler, M., Oeyen, B., Olivas, A., Ørsøe, R., Osborn, J., O'Sullivan, E., Papp, L., Park, N., Parker, G. K., Paudel, E. N., Paul, L., Heros, C. Pérez de los, Petersen, T. C., Peterson, J., Philippen, S., Pieper, S., Pinfold, J. L., Pizzuto, A., Plaisier, I., Plum, M., Pontén, A., Popovych, Y., Rodriguez, M. Prado, Pries, B., Procter-Murphy, R., Przybylski, G. T., Pyras, L., Rack-Helleis, J., Rameez, M., Rawlins, K., Rechav, Z., Rehman, A., Reichherzer, P., Renzi, G., Resconi, E., Reusch, S., Rhode, W., Riedel, B., Riegel, M., Rifaie, A., Roberts, E. J., Robertson, S., Rodan, S., Roellinghoff, G., Rongen, M., Rott, C., Ruhe, T., Ryckbosch, D., Safa, I., Saffer, J., Salazar-Gallegos, D., Sampathkumar, P., Herrera, S. E. Sanchez, Sandrock, A., Sandstrom, P., Santander, M., Sarkar, S., Savelberg, J., Savina, P., Schaufel, M., Schieler, H., Schindler, S., Schlickmann, L., Schlüter, B., Schlüter, F., Schmeisser, N., Schmidt, T., Schneider, J., Schröder, F. G., Schumacher, L., Schwefer, G., Sclafani, S., Seckel, D., Seikh, M., Seunarine, S., Shaevitz, M. H., Shah, R., Sharma, A., Shefali, S., Shimizu, N., Silva, M., Skrzypek, B., Smith, D., Smithers, B., Snihur, R., Soedingrekso, J., Søgaard, A., Soldin, D., Soldin, P., Sommani, G., Southall, D., Spannfellner, C., Spiczak, G. M., Spiering, C., Stamatikos, M., Stanev, T., Stezelberger, T., Stoffels, J., Stürwald, T., Stuttard, T., Sullivan, G. W., Taboada, I., Taketa, A., Tanaka, H. K. M., Ter-Antonyan, S., Thiesmeyer, M., Thompson, W. G., Thwaites, J., Tilav, S., Tollefson, K., Tönnis, C., Torres, J., Toscano, S., Tosi, D., Trettin, A., Tsunesada, Y., Tung, C. F., Turcotte, R., Twagirayezu, J. P., Ty, B., Elorrieta, M. A. Unland, Upadhyay, A. K., Upshaw, K., Valtonen-Mattila, N., Vandenbroucke, J., van Eijndhoven, N., Vannerom, D., van Santen, J., Vara, J., Veberic, D., Veitch-Michaelis, J., Venugopal, M., Verpoest, S., Vieregg, A., Vijai, A., Walck, C., Weaver, C., Weigel, P., Weindl, A., Weldert, J., Welling, C., Wendt, C., Werthebach, J., Weyrauch, M., Whitehorn, N., Wiebusch, C. H., Willey, N., Williams, D. R., Wissel, S., Witthaus, L., Wolf, A., Wolf, M., Wörner, G., Wrede, G., Wren, S., Xu, X. W., Yanez, J. P., Yildizci, E., Yoshida, S., Young, R., Yu, F., Yu, S., Yuan, T., Zhang, Z., Zhelnin, P., Zierke, S., Zimmerman, M.

IceCube-Gen2 is a planned next-generation neutrino observatory at the South Pole that builds upon the successful design of IceCube. Integrating two complementary detection technologies for neutrinos, optical and radio Cherenkov emission, in combinati

Externí odkaz: http://arxiv.org/abs/2307.13048