absorption maxima
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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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Mechanism of Action of Essential Oils and their Major Components
Abstract: The essential oil of lemongrass, palm rosa and eucalyptus were found to be good antimicrobial agents. To a large extent the results suggest their potential use as chemotherapeutic agents, food preserving agents, and disinfectants. However before considering these compounds as chemotherapeutic agents against human/animal diseases, it is important to study their cytotoxic and mutagenic effects. Studies were then carried to investigate the probable mechanism by which these compounds act against …
Published in Research & Reviews : Journal of Botany Read article