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REGULARIZING METHODS FOR PREDICTING BULKY MOLECULES VIBRATIONAL SPECTRA BASED ON THE COMBINED USE OF AB INITIO AND EXPERIMENTAL DATAтезисы доклада
- Авторы: Kochikov I., Kuramshina G., Sharapova S.
- Сборник: ABSTRACTS of the 10th International Conference "Inverse Problems: Modeling and Simulation" held on May 22 - 28, 2022, Malta
- Тезисы
- Год издания: 2022
- Место издания: Literatür Yayıncılık Istanbul, Turkey
- Первая страница: 110
- Последняя страница: 110
- Аннотация: The importance of large molecular systems (biological objects, polymers, giant aggregates etc.) stimulates the development of special approaches for the describing their physicochemical properties such as molecule geometry, vibrational frequencies, and thermodynamic functions, etc. Fast growing computational resources and numerical methods lead to the great advantage of modern methods of quantum chemistry for the solving many problems of structural chemistry in application to the large molecular systems. But the accurate calculations of the large molecular systems consisting of a few hundred atoms are still limited by the dimensions of systems because the purely ab initio methods require very large computtaional resources. One of possible approaches in such cases is to compose the matrix of force constants of bulky molecules from separate fragments corresponded to the smaller size units of force constants calculated as the regularized quantum mechanical force field (RQMFF) or regularized scaled quantum mechanical force field (RSQMFF). Results obtained within this approach are demonstrated for some melatonin and pyridoxale derivatives.
- Добавил в систему: Курамшина Гульнара Маратовна