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Geradius Deogratias Kikumi, PhD.,
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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
402017
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
372020
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
262020
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
242021
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
142020
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
102022
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
92021
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
82023
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
82022
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
72022
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
22022
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
22022
Molecular modification of dye constituents through grafting anchoring groups and pi-spacers: towards DSSCs application
G Deogratias
NM-AIST, 2021
12021
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
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
2023
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
2. REPURPOSING OF DRUGS AND OTHER REMEDIES: A LESSON FROM COVID-19
SS Nyandoro, G Deogratias, DM Shadrack, JM Vianney, HS Swai, ...
BOOK OF POLICY BRIEFS OF THE COVID-19 PANDEMIC, 4, 0
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Articles 1–20