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Density functional theory -- Essays
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Article
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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
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Article
2
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
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Article
2
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
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Article
3
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
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Article
6
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
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Article
1
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
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Article
1
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
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