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Atazaz Ahsin

Superalkali-based alkalides Li3O@[12-crown-4]M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study
2021 · Atazaz Ahsin, Khurshid Ayub · Materials Science in Semiconductor Processing · 54
Adsorption mechanism of p- aminophenol over silver-graphene composite: A first principles study
2021 · Tabish Jadoon, Atazaz Ahsin, et al. · Journal of Molecular Liquids · 52
Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study
2020 · Atazaz Ahsin, Akhtar Ali, et al. · Journal of Molecular Graphics and Modelling · 49
Remarkable electronic and NLO properties of bimetallic superalkali clusters: a DFT study
2021 · Atazaz Ahsin, Khurshid Ayub · Journal of nanostructure in chemistry · 40
Theoretical investigation of superalkali clusters M2OCN and M2NCO (where M=Li, Na, K) as excess electron system with significant static and dynamic nonlinear optical response
2020 · Atazaz Ahsin, Khurshid Ayub · Optik · 34
Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response
2021 · Atazaz Ahsin, Khurshid Ayub · Journal of Molecular Graphics and Modelling · 25
Transition metals based metalides TM-Janus-TM (where TM=Sc–Zn and Janus=F6C6H6); A theoretical study of nonconventional metalides with excellent static and dynamic nonlinear optical properties
2023 · Atazaz Ahsin, Akhtar Ali, et al. · Materials Science in Semiconductor Processing · 24
Zintl based superatom P7M2 (M=Li, Na, K & Be, Mg, Ca) clusters with excellent second and third-order nonlinear optical response
2021 · Atazaz Ahsin, Khurshid Ayub · Materials Science in Semiconductor Processing · 24
Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study
2021 · Atazaz Ahsin, Ahmed Bilal Shah, et al. · RSC Advances · 23
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Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M’ (M, M’=Li, Na, K)
2021 · Atazaz Ahsin, Khurshid Ayub · Journal of Molecular Graphics and Modelling · 23
Synthesis, structure, supramolecular assembly inspection by Hirshfeld surface analysis, DFT study and molecular docking inspection of 4,5-bis(2-chlorophenyl)-8a-phenylhexahydropyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dithione
2024 · Atazaz Ahsin, Malahat Kurbanova, et al. · Journal of Molecular Structure · 21
Polaron Formation in Conducting Polymers: A Novel Approach to Designing Materials with a Larger NLO Response
2024 · Atazaz Ahsin, Iqra Ejaz, et al. · ACS Omega · 21
M@[12-crown-4] and M@[15-crown-5] where (M=Li, Na, and K); the very first examples of non-conventional one alkali metal-containing alkalides with remarkable static and dynamic NLO response
2022 · Atazaz Ahsin, Tabish Jadoon, et al. · Physica E Low-dimensional Systems and Nanostructures · 21
Synthesis, structural and X-ray analysis evaluations and computational studies of newly tetrahydroisoquinoline derivatives as potent against microsomal prostaglandin E synthase 1
2023 · Shaaban K. Mohamed, Subramani Karthikeyan, et al. · Journal of Biomolecular Structure and Dynamics · 19
A Probe to Surface Reactivity, Crystal Structure, and DFT Investigations for Newly Synthesized 4,5-bis(4-Nitrophenyl)-8a-phenyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione: A Combined Theoretical and Experimental Study
2023 · Youness El Bakri, Malahat Kurbanova, et al. · Crystals · 19
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Stacking interactions in stabilizing supramolecular assembly of M[9C] 2 M complexes: dynamic stability with remarkable nonlinear optical features
2024 · Atazaz Ahsin, Aamna Qamar, et al. · Physical Chemistry Chemical Physics · 17
Single crystal XRD, Hirshfeld surface analysis and computational approach for exploration of novel xanthene derivative
2024 · Youness El Bakri, Malahat Kurbanova, et al. · Journal of Molecular Structure · 17
Insight into a novel cobalt complex with promising electric energy stocker properties: A combined DFT and experimental study
2023 · Jawher Makhlouf, Atazaz Ahsin, et al. · Inorganic Chemistry Communications · 17
A comparative study of X-ray structural analysis, supramolecular investigation by Hirshfeld surface analysis and DFT computations for tricyclic 1,4-benzodiazepines
2024 · Malahat Kurbanova, Atazaz Ahsin, et al. · Journal of Molecular Structure · 14
A Novel Xanthene-Containing Compound: Crystal Structure, Computational Study and Investigation of Non-Optical Properties
2024 · Malahat Kurbanova, Ashrafi Ayan, et al. · Journal of Computational Biophysics and Chemistry · 13
Synthesis, Structural Elucidation, Supramolecular Assembly Exploration and DFT Study of a New Ketohydrazone Derivative
2025 · Malahat Kurbanova, Atazaz Ahsin, et al. · Journal of Computational Biophysics and Chemistry · 12
Unveiling the host-guest interactions: CC2 nanocage as an advanced sensor for detection of nitrogenous bases in DNA
2025 · Atazaz Ahsin, Aamna Qamar, et al. · Colloids and Surfaces A Physicochemical and Engineering Aspects · 11
Crystalline salt synthesis from p-dimethylaminobenzaldehyde and o-phenylenediamine, single crystal XRD study along with computational investigation
2024 · Malahat Kurbanova, Muhammad Ashfaq, et al. · Journal of Molecular Structure · 10
Superalkali nature of the Si 9 M 5 (M = Li, Na, and K) Zintl clusters: a theoretical study on electronic structure and dynamic nonlinear optical properties
2024 · Atazaz Ahsin, Aamna Qamar, et al. · RSC Advances · 10
Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides
2024 · Atazaz Ahsin, Aamna Qamar, et al. · Science and Technology of Advanced Materials · 9
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Works count: 79
Citation count: 692
H-index: 17
I10-index: 24
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