DFT
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DFT/Data Guided Predictive Modelling of Absorption Maxima in the OLED Rubrene Derivatives
Abstract: This study investigates the optical properties of rubrene derivatives to develop an accurate predictive model for absorption maxima using computational chemistry and chemoinformatic techniques. We benchmarked various quantum chemical methods, identifying that the M06-2X/aug-cc-pVDZ method in dichloromethane (DCM) provided the strongest correlation with experimental data. Key molecular descriptors such as band gap, ionization potential, and electrophilicity index were calculated and analyzed using principal component analysis (PCA) to identify significant factors …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 41–56 Read article
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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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Investigation of Electronic Transport Characteristics of Co-Doped B40 Molecular Junction for Detection of Isoprene: A DFT Study
Abstract: The early identification of lung cancer is crucial and it can be diagnosed non-invasively by assessing the exhalation. Analysing a patient's breath profile can reveal malignant growths in their lungs. In this work, B40 co-doped with indium and iron is used as a molecular junction to sense isoprene, a well-known lung cancer biomarker present in the exhalation. The electronic transport characteristics of the molecular junction designed for isoprene detection are …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 907–916 Read article
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Computational Studies on PVDF-HFP/Li-salt Composite Electrolyte for Lithium-ion Batteries
Abstract: Density Functional Theory (DFT) is very useful method to study the geometrical, electronic, and other important properties of molecules. Parameters and required data of Poly(vinylidene fluoride-co- hexachloropropylene) (PVDF-HFP), lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and polymer electrolyte (PVDF-HFP + LiTFSI) are calculated with the B3LYP functional and 6-31+G(d,p) and 6- 31++G(d,p) basis sets using Gaussian03. The optimized geometry, total energy, ionization potential, electron affinity, energy gap, and electronegativity were calculated. In result, the …
Published in Journal of Nanoscience, NanoEngineering & Applications Read article