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13 results found
DFT -- Essays

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مقال دورية

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

مقال دورية

DFT study of therapeutic potential of graphitic carbon nitride as a carrier for controlled release of melphalan : an anticancer drug

Perveen, Mehvish

Springer-Verlag GmbH

2022

DFT study of therapeutic potential of graphitic carbon nitride as a carrier for controlled release of melphalan : an anticancer drug

مقال دورية

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

مقال دورية

Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants

Allangawi, Abdulrahman

Elsevier B.V.

Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants

مقال دورية

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

مقال دورية

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

مقال دورية

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

مقال دورية

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

مقال دورية

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

مقال دورية

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