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24 articles for “Density functional theory”
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Role of Electron Donors in MgCl2 Supported Ziegler-Natta Catalysis: DFT Approach
Abstract: An insight into the nature of carbonate-based electron donors in high-activity MgCl2 supported Ziegler-Natta (Z-N) catalysts has been studied and compared with conventional phthalate and diether systems by employing density functional theory (DFT) calculations. In the catalyst activation (one of the important processes to produce the active catalyst sites), the conventional monometallic and recently characterized bimetallic (TiCl2(Et)–Cl–AlEt2) active site are studied in the presence/absence of electron donors. These active sites …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 16, Issue 2, 2025 · pp. 51–81 Read article
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Predicting Dielectric Constants of Polymers Using Molecular Structural Descriptors and Explainable Machine Learning: A Data-Driven Approach
Abstract: Accurate prediction of dielectric constants in polymeric materials is fundamental to the rational design of advanced electronic components, energy storage capacitors, flexible substrates, and high-frequency communication circuits. Conventional approaches to identifying suitable polymer dielectrics rely on extensive experimental synthesis and characterisation, which are both time-consuming and resource-intensive. In this work, an explainable machine learning framework is developed to predict the dielectric constant of polymers directly from molecular structural descriptors derived …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 297–304 Read article
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Quantum-Fuzzy Tensor Operators and Uncertainty-Band Bifurcation for Symmetry-Preserving State Discrimination
Abstract: A tensor-operator framework is developed for fuzzy conjunction, fuzzy disjunction, and symmetry-preserving state discrimination in multi-qubit quantum systems. In this formulation, fuzzy membership and non-membership degrees are represented through expectations of effect operators acting on density matrices, providing a natural bridge between fuzzy logic and quantum measurement theory. Conjunction and disjunction operations are extended to the quantum domain via tensorised channels, constructed using projective measurements and unitary transformations, enabling logical …
Published in Emerging Trends in Symmetry · Vol. 2, Issue 1, 2026 · pp. 08–15 Read article
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Representation-Theoretic Symmetry Reduction and Fuzzy-Grey Optimization of Modular Vibration Systems
Abstract: This paper presents a representation-theoretic framework for symmetry-aware vibration control in modular structural systems. Exploiting cyclic symmetry, the mass, damping, and stiffness operators are block-diagonalised into irreducible representations, reducing the full structural dynamics to a collection of lower-dimensional modal subsystems. This decomposition provides both computational efficiency and a rigorous mathematical description of symmetry-preserving dynamic behaviour. To account for imperfections arising in practical implementations, near-symmetry defects in stiffness and damping are …
Published in Emerging Trends in Symmetry · Vol. 2, Issue 1, 2026 · pp. 22–30 Read article