Browsing by Author "Deogratias, Geradius"
Now showing items 1-9 of 9
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Effect of Electron Donor Groups on Optoelectronic Properties of Betalain Dyes: A DFT Study
(wiley, 2025-05)A sensitizer is a vital component of dye-sensitized solar cells(DSSCs); it absorbs incident photons, excites electrons, and facil-itates charge transfer to the semiconductor. In the present work,modification of betalain ... -
Enhancing the optoelectronic properties of blended triphenylamine-betalain based dyes through tailoring the anchoring unit: a theoretical investigation
(Taylor & Francis, 2024-11-25)A series triphenyl-betalain organic dyes featuring carboxylic acid and nitro anchoring groups CH = C(X)COOH for the A1-X dyes and -CH = C(X)NO2 for the A2-X dyes, respectively, where X = CN, CH3, CCl3 and CF3 was evaluated ... -
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms
(Elsevier Ltd., 2021-06)The recent outbreak of SARS-CoV-2 is responsible for high morbidity and mortality rate across the globe. This requires an urgent identification of drugs and other interventions to overcome this pandemic. Computational ... -
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms
(Elsevier Inc., 2021-02-23)The recent outbreak of SARS-CoV-2 is responsible for high morbidity and mortality rate across the globe. This requires an urgent identification of drugs and other interventions to overcome this pandemic. Computational drug ... -
Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study
(Springer Nature Switzerland AG., 2020-08-05)Design and synthesis of new potent sensitizers are of interest for realization of high-efficiency Dye Sensitized Solar Cells (DSSCs). Modification of the triphenylamine-based dyes by introducing suitable anchoring groups ... -
Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics
(Springer Nature, 2021-07-08)Natural products have served human life as medications for centuries. During the outbreak of COVID-19, a number of naturally derived compounds and extracts have been tested or used as potential remedies against COVID-19. ... -
A Molecular Investigation of the Solvent Influence on Inter- and Intra-Molecular Hydrogen Bond Interaction of Linamarin
(MDPI, 2022-02-11)Linamarin has been reported to have anticancer activities; however, its extraction and isolation using different solvents yield a low amount. Therefore, understanding the physical prop‐ erties, such as solvents’ solubility, ... -
Molecular modification of dye constituents through grafting anchoring groups and pi-spacers: towards DSSCs application
(NM-AIST, 2021-06)Triphenylamine based dyes molecular modification by grafting anchoring groups and spacers was performed within computational framework aimed at potential materials for dye- sensitized solar cells (DSSCs) ... -
Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation.
(Elsevier Inc., 2020-01-01)Dye-sensitized solar cells (DSSCs) have attracted widespread attention due to their unique features. In the present work, molecular engineered triphenylamine based dyes featuring donor-bridge-acceptor architecture have ...
