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University of Bahrain
DFT -- Essays
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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
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
Article
2
0
Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations
Siddique , S.A
University of Bahrain
2022
Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations
Article
3
0
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
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
2
0
Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach
Sajid , H
University of Bahrain
2022
Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach
Article
2
0
Effects of hydrogen/halogen –edge termination on structural, electronic, and optical properties of planar silicene nanoribbons SiNRs
Djabri , I
University of Bahrain
2022
Effects of hydrogen/halogen –edge termination on structural, electronic, and optical properties of planar silicene nanoribbons SiNRs
Article
2
0
Unveiling the Potential of B3O3 Nanoflake as Effective Transporter for the Antiviral Drug Favipiravir : Density Functional Theory Analysis
Zahid, M.N
University of Bahrain
2023
Unveiling the Potential of B3O3 Nanoflake as Effective Transporter for the Antiviral Drug Favipiravir : Density Functional Theory Analysis
Article
3
0
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
Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes
Article
4
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Engineering push–pull structural versatility in highly functional carbazole-based hole transporting materials design for efficient perovskites solar devices
Akram, Waqas
University of Bahrain
2023
Engineering push–pull structural versatility in highly functional carbazole-based hole transporting materials design for efficient perovskites solar devices
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