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GERADIUS DEOGRATIAS KIKUMI

Senior Lecturer, College Of Natural And Applied Sciences
Education:

2018 - 2021: Ph.D-(Materials Science and Engineering), Nelson Mandela African Institution of Science and Technology, Tanzania 2012-2015: M.Sc-(Mathematical Modelling), University of Dar es Salaam, Tanzania 2009 - 2012: BSc. Education-(Chemistry/Mathe

Publications:

  1. Deogratias, G., Al-Qurashi, O. S., Wazzan, N., Pogrebnaya, T., & Pogrebnoi, A. (2022). Effect of substituent in the acceptor on optical and electronic properties of triphenylamine based dyes: A density functional theory/time-dependent density functional theory investigation. Materials Science in Semiconductor Processing, 150, 106935.
  2. Deogratias, G., Shadrack, D. M., Munissi, J. J., Kinunda, G. A., Jacob, F. R., Mtei, R. P., ... & Nyandoro, S. S. (2022). Hydrophobic π-π stacking interactions and hydrogen bonds drive self-aggregation of luteolin in water. Journal of Molecular Graphics and Modelling, 116, 108243.
  3. Paul, L., Deogratias, G., Shadrack, D. M., Mudogo, C. N., Mtei, K. M., Machunda, R. L., ... & Ntie-Kang, F. (2022). A Molecular Investigation of the Solvent Influence on Inter-and Intra-Molecular Hydrogen Bond Interaction of Linamarin. Processes, 10(2), 352.
  4. Kirenga, P., Mkoma, S. L., Mlowe, S., Msambwa, Y., Kiruri, L. W., Jacob, F. R., ... & Deogratias, G. (2022). Influence of heteroatoms on the optoelectronic properties of triphenylamine-based dyes for DSSCs application: A computational approach. Computational and Theoretical Chemistry, 1210, 113644.
  5. Mkoma, S. L., Msambwa, Y., Jacob, F. R., Kiruri, L. W., Kinunda, G. A., Mlowe, S., & Deogratias, G. (2022). Optical and electronic properties of para-functionalized triphenylamine-based dyes: a theoretical study. Structural Chemistry, 33(2), 409-419.
  6. Shadrack, D. M., Deogratias, G., Kiruri, L. W., Onoka, I., Vianney, J. M., Swai, H., & Nyandoro, S. S. (2021). Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics. Journal of Molecular Modeling, 27(8), 1-15.
  7. Shadrack, D. M., Deogratias, G., Kiruri, L. W., Swai, H. S., Vianney, J. M., & Nyandoro, S. S. (2021). Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms. Journal of Molecular Graphics and Modelling, 105, 107871.
  8. Deogratias, G., Al-Qurashi, O. S., Wazzan, N., Pogrebnaya, T., & Pogrebnoi, A. (2020). Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs’ applications. Journal of Molecular Modeling, 26(10), 1-15.
  9. Deogratias, G., Al-Qurashi, O. S., Wazzan, N., Seriani, N., Pogrebnaya, T., & Pogrebnoi, A. (2020). Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study. Structural Chemistry, 31(6), 2451-2461.
  10. Deogratias, G., Seriani, N., Pogrebnaya, T., & Pogrebnoi, A. (2020). Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation. Journal of Molecular Graphics and Modelling, 94, 107480.