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Density functional theory -- Essays
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Drug delivery of carvedilol (cardiovascular drug) using phosphorene as a drugcarrier : a DFT study
Rafique, J
University of Bahrain
2022
Drug delivery of carvedilol (cardiovascular drug) using phosphorene as a drugcarrier : a DFT study
Article
2
0
Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications
Kosar, Naveen
University of Bahrain
2022
Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications
Article
1
0
Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties
Gul, Shehla
University of Bahrain
2022
Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties
Article
2
0
Designing neodymium‑doped hexamine complexant as novel IR NLO material with extremely large non‑linear optical behavior
Hameed, Shanza
University of Bahrain
2022
Designing neodymium‑doped hexamine complexant as novel IR NLO material with extremely large non‑linear optical behavior
Article
1
0
Exploring 2-Tetradecanoylimino-3-aryl-4-methyl-1,3-thiazolines Derivatives as Alkaline Phosphatase Inhibitors : Biochemical Evaluation and Computational Analysis
Ahmed, Aftab
MDPI
2022
Exploring 2-Tetradecanoylimino-3-aryl-4-methyl-1,3-thiazolines Derivatives as Alkaline Phosphatase Inhibitors : Biochemical Evaluation and Computational Analysis
Article
2
0
DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases
Sajid , H
University of Bahrain
2022
DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases
Article
1
0
Synthesis, Characterization, Biological, and Molecular Docking Studies of (Z)-N-Substituted-4-(Pyridin-2-yl)-6-(1H-Pyrrolo[2,3-b]Pyridin-4-yl)Pyrimidin-2-Amine
Arshada, M.
Springer Nature
2022
Synthesis, Characterization, Biological, and Molecular Docking Studies of (Z)-N-Substituted-4-(Pyridin-2-yl)-6-(1H-Pyrrolo[2,3-b]Pyridin-4-yl)Pyrimidin-2-Amine
Article
2
0
Alkali metals doped cycloparaphenylene nanohoops: Promising nonlinear optical materials with enhanced performance
Rasul, R
University of Bahrain
2023
Alkali metals doped cycloparaphenylene nanohoops: Promising nonlinear optical materials with enhanced performance
Article
3
0
Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane
Sohaib, M
University of Bahrain
2023
Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane
Article
2
0
Quantum mechanical modeling of fused rings-based small-donor molecules with enhanced optoelectronic attributes for high performance organic photovoltaic cells
Khan, Muhammad Imran
Journal of Physics and Chemistry of Solids
2023
Quantum mechanical modeling of fused rings-based small-donor molecules with enhanced optoelectronic attributes for high performance organic photovoltaic cells
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