Browsing by Author "Babu, N. S."

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    DFT and TD-DFT studies of 1, 3, 5-Tris (dipheny1amino) benzene derivatives based hole transport materials: application for perovskite solar cells
    (Springer Nature, 2022) Babu, N. S.; Riwa, I. O.
    The current study examined a series of 1,3,5-tris (diphenylamino) benzene derivatives used as hole transport materials in perovskite solar cells (HTM1-HTM9). All calculations were performed utilizing the density functional theory (DFT) and TD/DFT procedures at B3LYP/6-311G level. The ground state geometry, frontier molecular orbital (FMO), photoelectric properties and reorganization energies and the absorption spectra were investigated. The energy levels of highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) were calculated for HTM1-HTM9, compared to all of the compounds under investigation and the spiro-OMeTAD, HTM 8 has the lowest HOMO energy level, indicating a favourable overlap with the MAPbI3 perovskite active layer.
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    DFT studies of electronic properties, molecular descriptors and partition coefficients of tautomersof favipiravir: a potential drug for the treatment of COVID-19.
    (PakHeartJ, 2023) Monyjok, C. K.; Nhial, B. C.; Sagar, G. Y.; Babu, N. S.
    Computational quantum research was conducted for structural analysis of Favipiravir and its behaviour against COVID-19. Favipiravir customers were studied first of all and found to be regarded as ligands by four tautomeric structures. All calculations are performed in calculations of density functional theory (DFT). Conducted molecular docking simulations were allocated to similar protease and polymerase macromolecules in COVID-19. The utility of the descriptor values for global reactivity to predict the reactivity of the favipiravir tautomers has been determined by HOMO and LUMO energies. Compared to others, the FAtautomer exhibits a lower value,andone can assume that it is more likely that FAwill participate in electrophile reactions than other tautomers at any stage. The operation of amide-form favipiravir has a higher binding affinity with 6LU7 in the overall docking procedure compared to the other tautomer forms. The results showed that the four ligands would interact differently with each target. FKis the most stable,and FEis the most active macromolecular ligand. Ithas been found that ligands are not so strongly linked to the low values of connecting energies. The action of ligands is more favourableto protease than to polymeras a target. Qualitative ligand...target interaction representations have suggested various interaction environments with complex formations. Further research is also required to investigate Favipiravir's dominant activities against COVID-19.
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    Donor− acceptor− donor (DAD) structural monomers as donor materials in polymer solar cells: a DFT/TDDFT approach
    (Taylor and Francis, 2022) Babu, N. S.
    Density functional theory (DFT) and time-dependent DFT (TD-DFT) are used to investigate the ground- and excited-state properties of donor-acceptor–donor (D-A-D) monomers based on 3,6-carbazole (CB) combined with various-conjugated benzothiazole derivatives, using B3LYP and the 6–311 G basis set. To create nine D-A-D monomers for this investigation, nine (9) distinct acceptors were inserted at the C3 and C6 positions of carbazole. The impact of various electron-donor groups on structural, electrical, and optoelectronic properties is investigated. Our technique for developing novel donor monomers provides a theoretical framework for further optimizing the photovoltaic device’s electrical, optical, and efficiency features. The HOMO and LUMO energies, bandgap, excited state, exciton binding energy, open-circuit voltage (VOC) and absorption spectra were calculated. Our findings indicate that CB-TDP-CB and CB-SDP-CB monomers have an appropriate electronic structure for polymer solar cells.
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    Studies of New 2, 7‐Carbazole (CB) Based Donor‐Acceptor‐Donor (D‐A‐D) monomers as possible electron donors in polymer solar cells by DFT and TD‐DFT methods
    (Wiley, 2022) Babu, N. S.
    The new donor-acceptor-donor (D-A-D) monomers have been studied using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods to evaluate the optoelectronic and electronic properties for bulk heterojunction (BHJ) organic solar cells. The TD-DFT method is combined with a hybrid exchange-correlation functional using the B3LYP method in conjunction with a polarizable continuum model (PCM) and a 6–311G basis set to predict the excitation energies and absorption spectra of all monomers. The predicted bandgap (Eg) of the monomers decreasing in the following order D1