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مقال دورية
7
Supramolecular Assemblies of 3/4-Chlorobenzoic Acid and Amino-Chloropyridine Derivatives : Synthesis, X-ray Diffraction, DFT Calculations, and Biological Screening
Ahmad, T
University of Bahrain
2023
Supramolecular Assemblies of 3/4-Chlorobenzoic Acid and Amino-Chloropyridine Derivatives : Synthesis, X-ray Diffraction, DFT Calculations, and Biological Screening
-
مقال دورية
2
Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation
Aetizaz, M
University of Bahrain
2023
Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation
-
مقال دورية
2
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
7
Nano-porous C4N as a toxic pesticide’s scavenger : A quantum chemical approach
Asif, M
University of Bahrain
2022
Nano-porous C4N as a toxic pesticide’s scavenger : A quantum chemical approach
-
مقال دورية
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
-
مقال دورية
3
A Rational Design of Alkali Metal-Doped Germanium Carbide Nanoclusters for High Nonlinear Optical Response and Ultraviolet Transparency
Yaqoob, J
University of Bahrain
2023
A Rational Design of Alkali Metal-Doped Germanium Carbide Nanoclusters for High Nonlinear Optical Response and Ultraviolet Transparency
-
مقال دورية
9
Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation
Sohail, U
MDPI
2023
Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation
-
مقال دورية
3
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
-
مقال دورية
2
Decorating Mg12O12 Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction
Allangawi, A
University of Bahrain
2023
Decorating Mg12O12 Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction
-
مقال دورية
3
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
4
Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides
Kosar, N
University of Bahrain
2023
Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides
-
مقال دورية
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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الموضوع
DFT -- Essays
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Nonlinear optics -- Essays
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adsorption -- essays
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Alkalides -- Essays
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Aminopyridinium benzoate -- Essays
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Benzyohydrazide: Silver cluster -- Essays
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Cl-Cl interactions -- Essays
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drug delivery -- Essays
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Favipiravir -- Essays
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First hyperpolarizability -- Essays
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Gaussian09 -- Essays
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Janus molecule -- Essays
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Methylene bridged {6}cycloparaphenylene -- Essays
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Molecular salts -- Essays
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Nanohoops Nonlinear optical -- Essays
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Nitrogenated holey graphene -- Essays
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NLO response -- Essays
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QTAIM -- Essays
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QTAIM -- Essays
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refractive index -- Essays
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Sensors -- Essays
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spiropyran -- Essays
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Stacking -- Essays
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thermochromes -- Essays
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Three-level model -- Essays
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{6}Cycloparaphenylene -- Essays
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ωB97XD -- Essays
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Ahmad, T
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Al-Otaibi, J.S
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Asif, M
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Rasul, R
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Sohaib, M
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Sohail, U
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Yaqoob, J
(1)
Zahid, M.N
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University of Bahrain
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MDPI
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