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Dispersion interactions with analytes at the center of graphene nanoflakes turn into electrostatic at the edge

Article

5

Dispersion interactions with analytes at the center of graphene nanoflakes turn into electrostatic at the edge

Mahmood, Tariq

University of Bahrain

2023

Dispersion interactions with analytes at the center of graphene nanoflakes turn into electrostatic at the edge

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Application of Transition Metal Doped X12Y12 Nanocages as Single Atom Catalysts towards the Water Splitting Reaction: A Quantum Chemical Approach

Theses

2

Application of Transition Metal Doped X12Y12 Nanocages as Single Atom Catalysts towards the Water Splitting Reaction: A Quantum Chemical Approach

Allangawi, Abdulrahman

2024

Application of Transition Metal Doped X12Y12 Nanocages as Single Atom Catalysts towards the Water Splitting Reaction: A Quantum Chemical Approach

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Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications

Article

6

Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications

Kosar, Naveen

Elsevier GmbH

2023

Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications

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Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation

Article

5

Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene : A DFT and CCSD(T) Investigation

Sohail, Uroosa

American Chemical Society

2022

Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene : A DFT and CCSD(T) Investigation

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Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications

Article

2

Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications

Kosar, Naveen

University of Bahrain

2022

Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications

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

Article

1

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

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Alkaline earthides based on 15-crown-5 ether with remarkable NLO response

Article

1

Alkaline earthides based on 15-crown-5 ether with remarkable NLO response

Ahsan, Annum

Springer-Verlag GmbH

2022

Alkaline earthides based on 15-crown-5 ether with remarkable NLO response

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High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective

Article

2

High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective

Allangawi, Abdulrahman

Elsevier

2023

High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective

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Diamondoid as potential nonlinear optical material by superalkali doping: A first principles study

Article

6

Diamondoid as potential nonlinear optical material by superalkali doping: A first principles study

Bano, Rehana

Elsevier, ScienceDirect

2023

Diamondoid as potential nonlinear optical material by superalkali doping: A first principles study

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Assessment of alkali and alkaline earth metals doped cubanes as high-performance nonlinear optical materials by first-principles study

Article

1

Assessment of alkali and alkaline earth metals doped cubanes as high-performance nonlinear optical materials by first-principles study

Naeem, Javaria

Elsevier B.V.

2022

Assessment of alkali and alkaline earth metals doped cubanes as high-performance nonlinear optical materials by first-principles study

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Synthesis of pyridine and furan based arylated ketones through palladium catalyst with DFT study of their static and frequency dependent NLO response

Article

10

Synthesis of pyridine and furan based arylated ketones through palladium catalyst with DFT study of their static and frequency dependent NLO response

Shehzadi, Kiran

Elsevier

2023

Synthesis of pyridine and furan based arylated ketones through palladium catalyst with DFT study of their static and frequency dependent NLO response

Article

5

Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex

Kosar, Naveen

Springer

2023

Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex

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Ab initio study for superior sensitivity of graphyne nanofake towards nitrogen halides over ammonia

Article

5

Ab initio study for superior sensitivity of graphyne nanofake towards nitrogen halides over ammonia

Sajid, Hasnain

University of Bahrain

2022

Ab initio study for superior sensitivity of graphyne nanofake towards nitrogen halides over ammonia

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Aggregation induced emission based fluorenes as dual-channel fluorescent probes for rapid detection of cyanide: applications of smartphones and logic gates

Article

2

Aggregation induced emission based fluorenes as dual-channel fluorescent probes for rapid detection of cyanide : applications of smartphones and logic gates

Majeed, Shumaila

Royal Society of Chemistry

2022

Aggregation induced emission based fluorenes as dual-channel fluorescent probes for rapid detection of cyanide : applications of smartphones and logic gates

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