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DFT -- Essays

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Effects of hydrogen/halogen –edge termination on structural, electronic, and optical properties of planar silicene nanoribbons SiNRs

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Effects of hydrogen/halogen –edge termination on structural, electronic, and optical properties of planar silicene nanoribbons SiNRs

Djabri , I

University of Bahrain

2022

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Article

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Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes

Kosar, N

University of Bahrain

2023

Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations

Article

2

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Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations

Siddique , S.A

University of Bahrain

2022

TD‑DFT, DFT, docking, MD simulations, and concentration‑dependent SERS investigations of a bioactive trifuoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids

Article

3

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TD‑DFT, DFT, docking, MD simulations, and concentration‑dependent SERS investigations of a bioactive trifuoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids

Al-Otaibi, J.S

University of Bahrain

2023

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Article

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Acetophenone-Based 3,4-Dihydropyrimidine-2(1H)-Thione as Potential Inhibitor of Tyrosinase and Ribonucleotide Reductase : Facile Synthesis, Crystal Structure, In-Vitro and In-Silico Investigations

Saeed, Aamer

University of Bahrain

2022

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