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Thermodynamic calculations for molecules with asymmetric internal rotors - application to 1, 3-butadiene., и . J. Comput. Chem., 28 (4): 759-766 (2007)Anatomy of High-Performance GEMM with Online Fault Tolerance on GPUs., , , , , , и . ICS, стр. 360-372. ACM, (2023)SHORYUKEN: An open-source software package for calculating nonlocal exchange interactions in nanowires., , и . Comput. Phys. Commun., (2024)Cost-Effective Methodology for Complex Tuning Searches in HPC: Navigating Interdependencies and Dimensionality., , , , , и . IPDPS (Workshops), стр. 792-801. IEEE, (2024)KF K-means: A High Performance K-means Implementation using Kernel Fusion., , , , и . IEEE Big Data, стр. 121-127. IEEE, (2023)ML-based Performance Portability for Time-Dependent Density Functional Theory in HPC Environments., , , , и . PMBS@SC, стр. 1-12. IEEE, (2022)Noncovalent interactions in supramolecular complexes: A study on corannulene and the double concave buckycatcher.. J. Comput. Chem., 30 (1): 51-56 (2009)MISTER-T: An open-source software package for quantum optimal control of multi-electron systems on arbitrary geometries., , и . Comput. Phys. Commun., (2024)Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken-Symmetry DFT and new CCSD(T) benchmarks., , и . J. Comput. Chem., 39 (28): 2350-2359 (2018)Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approach., , и . J. Comput. Chem., 41 (12): 1200-1208 (2020)