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البحث المتقدم

عدد العناصر المسترجعة: 15
DFT -- Essays x

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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

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

أطروحات

بناء أداة لقياس الكفاءة الذاتية لمعلم نظام الفصل في المدارس الابتدائية بمملكة البحرين

مال الله، سهام خليفة

2019

بناء أداة لقياس الكفاءة الذاتية لمعلم نظام الفصل في المدارس الابتدائية بمملكة البحرين

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

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

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

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

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

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

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