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Complexity of Molecular Ensembles with Basak’s Indices: Applying Structural Information Contentстатья
- Авторы: Sabirov Denis, Zimina Alexandra, Shepelevich Igor
- Сборник: Mathematical Descriptors of Molecules and Biomolecules
- Серия: Synthesis Lectures on Mathematics & Statistics
- Глава в коллективной монографии
- Год издания: 2025
- Издательство: Springer International Publishing AG
- Местоположение издательства: Cham, Switzerland
- Первая страница: 113
- Последняя страница: 121
- DOI: 10.1007/978-3-031-67841-7_6
- Аннотация: Information-entropy-based structural descriptors are widely used for quantifying complexity of molecular objects in mathematical chemistry and chemometrics. Their application was exhaustively elaborated to isolated molecules—not molecular ensembles (collectives consisting of two or more molecules). Previously, we have deduced and justified the formula for calculating information entropy of molecular ensemble. This formula operates with information entropy in the original (Shannon) form. In this Chapter, we demonstrate the application of our approach to structural information content, which is one of the information-entropy-based descriptors introduced to theoretical chemistry by Prof. S. Basak’s group. We discuss the properties of this combination. As an advantage, the approach allows separate ranking the contributions to the complexity of the molecular ensemble, associated with the molecular size and molecular structure, using a universal scale from 0 to 1.
- Добавил в систему: Сабиров Денис Шамилевич