| Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation G Deogratias, N Seriani, T Pogrebnaya, A Pogrebnoi Journal of Molecular Graphics and Modelling 94, 107480, 2020 | 42 | 2020 |
| Novel xanthate complexes for the size-controlled synthesis of copper sulfide nanorods M Al-Shakban, PD Matthews, G Deogratias, PD McNaughter, J Raftery, ... Inorganic Chemistry 56 (15), 9247-9254, 2017 | 41 | 2017 |
| Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics DM Shadrack, G Deogratias, LW Kiruri, I Onoka, JM Vianney, H Swai, ... Journal of Molecular Modeling 27, 1-15, 2021 | 30 | 2021 |
| Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs’ applications G Deogratias, OS Al-Qurashi, N Wazzan, T Pogrebnaya, A Pogrebnoi Journal of Molecular Modeling 26, 1-15, 2020 | 30 | 2020 |
| Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study G Deogratias, OS Al-Qurashi, N Wazzan, N Seriani, T Pogrebnaya, ... Structural Chemistry 31, 2451-2461, 2020 | 17 | 2020 |
| Influence of heteroatoms on the optoelectronic properties of triphenylamine-based dyes for DSSCs application: A computational approach P Kirenga, SL Mkoma, S Mlowe, Y Msambwa, LW Kiruri, FR Jacob, ... Computational and Theoretical Chemistry 1210, 113644, 2022 | 14 | 2022 |
| Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms DM Shadrack, G Deogratias, LW Kiruri, HS Swai, JM Vianney, ... Journal of Molecular Graphics and Modelling 105, 107871, 2021 | 11 | 2021 |
| Optical and electronic properties enhancement via chalcogenides: promising materials for DSSC applications G Deogratias, OS Al-Qurashi, N Wazzan Journal of Molecular Modeling 29 (4), 86, 2023 | 8 | 2023 |
| Effect of substituent in the acceptor on optical and electronic properties of triphenylamine based dyes: A density functional theory/time-dependent density functional theory … G Deogratias, OS Al-Qurashi, N Wazzan, T Pogrebnaya, A Pogrebnoi Materials Science in Semiconductor Processing 150, 106935, 2022 | 8 | 2022 |
| Hydrophobic π-π stacking interactions and hydrogen bonds drive self-aggregation of luteolin in water G Deogratias, DM Shadrack, JJE Munissi, GA Kinunda, FR Jacob, ... Journal of Molecular Graphics and Modelling 116, 108243, 2022 | 8 | 2022 |
| Optical and electronic properties of para-functionalized triphenylamine-based dyes: A theoretical study SL Mkoma, Y Msambwa, FR Jacob, LW Kiruri, GA Kinunda, S Mlowe, ... Structural Chemistry, 1-11, 2022 | 3 | 2022 |
| A molecular investigation of the solvent influence on inter-and intra-molecular hydrogen bond interaction of linamarin L Paul, G Deogratias, DM Shadrack, CN Mudogo, KM Mtei, RL Machunda, ... Processes 10 (2), 352, 2022 | 2 | 2022 |
| Investigation of the structure, stability, and relative solubility of psilocybin in water and pure organic solvents: A molecular simulation study L Paul, CT Namba-Nzanguim, A Telesphory, JO Mensah, D Mteremko, ... Journal of Molecular Liquids 392, 123479, 2023 | 1 | 2023 |
| Molecular modification of dye constituents through grafting anchoring groups and pi-spacers: towards DSSCs application G Deogratias NM-AIST, 2021 | 1 | 2021 |
| Electronically tuned molecular torsion balances via remote substituents: a stabilizing factor for S O chalcogen bond G Deogratias Structural Chemistry 35 (1), 89-95, 2024 | | 2024 |
| Drug repositioning identifies salvinorin A and deacetylgedunin (DCG) enriched plant extracts as novel inhibitors of Mpro, RBD–ACE2 and TMPRRS2 proteins MJ Shayo, B Samwel, DM Shadrack, J Cassel, JM Salvino, LJ Montaner, ... RSC advances 14 (29), 21203-21212, 2024 | | 2024 |
| A Computational Study on the Impact of Anchoring Groups on the Optical and Electronic Properties of Triphenylamine-Based Dyes for Dye-Sensitized Solar Cell Applications G Deogratias, GA Kinunda Tanzania Journal of Science 49 (4), 831-841, 2023 | | 2023 |
| Optoelectronic properties fine-tuning through chalcogenide-based π-bridge for dye molecules featuring hydantoin anchoring group: first-principle calculations J Juvenary, OS Al-Qurashi, N Wazzan, G Deogratias, FR Jacob Molecular Physics 121 (13), e2202274, 2023 | | 2023 |
| Explicit Solutions for Real-time Reversible Inhibition Kinetics using Lambert W Function: Towards Progress Curve Analysis G Deogratias, M Madirisha, F Jacob Tanzania Journal of Science 48 (4), 886-896, 2022 | | 2022 |
| ANALYSIS OF OXIDOREDUCTASE ENZYME KINETICS IN AN AMPEROMETRIC BIOSENSORS G Deogratias, ES Massawe, OD Makinde, EB Mubofu International Journal of modern Trends in Engineering and Research 2 (12 …, 2015 | | 2015 |
LUCY W. KIRURILecture of Physical & Theoretical Chemistry, Kenyatta University在 ku.ac.ke 的电子邮件经过验证
