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Enriching the compositional tailoring of NLO responsive dyes with diversity oriented electron acceptors as visible light harvesters: a DFT/TD-DFT approach
Molecular Physics,
2023
DOI:10.1080/00268976.2022.2148585
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Polarity-Induced Morphological Transformation with Tunable Optical Output of Terpyridine–Phenanthro[9,10-d]imidazole-Based Ligand and Its Zn(II) Complexes with I–V Characteristics
ACS Omega,
2023
DOI:10.1021/acsomega.3c06283
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Switchable Design of Redox‐Enhanced Nonaromatic Quinones Enabled by Conjugation Recovery
Advanced Materials,
2023
DOI:10.1002/adma.202311155
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The assessment of physicochemical properties of Cisplatin complexes with purines and vitamins B group
Journal of Molecular Graphics and Modelling,
2022
DOI:10.1016/j.jmgm.2022.108144
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Applications of the Vienna Ab initio simulation package, DFT and molecular interaction studies for investigating the electrochemical stability and solvation performance of non-aqueous NaMF6 electrolytes for sodium-ion batteries
Computational and Theoretical Chemistry,
2022
DOI:10.1016/j.comptc.2022.113934
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Theoretical probing of 3d nano metallic clusters as next generation non-linear optical materials
Results in Chemistry,
2022
DOI:10.1016/j.rechem.2022.100627
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Exploring the Bioactive Sites of New Sulfonamide Metal Chelates for Multi-Drug Resistance: An Experimental Versus Theoretical Design
Journal of Inorganic and Organometallic Polymers and Materials,
2022
DOI:10.1007/s10904-021-02135-6
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The assessment of physicochemical properties of Cisplatin complexes with purines and vitamins B group
Journal of Molecular Graphics and Modelling,
2022
DOI:10.1016/j.jmgm.2022.108144
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Study of the adsorption of chloropicrin on pure and Ga and Al doped B12N12: a comprehensive DFT and QTAIM investigation
Molecular Simulation,
2022
DOI:10.1080/08927022.2022.2053121
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Structural and Electronic (Absorption and Fluorescence) Properties of a Stable Triplet Diphenylcarbene: A DFT Study
Journal of Fluorescence,
2022
DOI:10.1007/s10895-022-02969-4
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New 3d multifunctional metal chelates of sulfonamide: Spectral, vibrational, molecular modeling, DFT, medicinal and in silico studies
Journal of Molecular Structure,
2022
DOI:10.1016/j.molstruc.2021.132305
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Applications of the Vienna Ab initio simulation package, DFT and molecular interaction studies for investigating the electrochemical stability and solvation performance of non-aqueous NaMF6 electrolytes for sodium-ion batteries
Computational and Theoretical Chemistry,
2022
DOI:10.1016/j.comptc.2022.113934
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Enriching the compositional tailoring of NLO responsive dyes with diversity oriented electron acceptors as visible light harvesters: a DFT/TD-DFT approach
Molecular Physics,
2022
DOI:10.1080/00268976.2022.2148585
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[14]
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Design and development of imidazo[4,5-f] [1,10] phenanthroline-Zn(ii) based fluorescent probes for specific recognition of ATP with tunable optical responses and probing the enzymatic hydrolysis of ATP by alkaline phosphatase
New Journal of Chemistry,
2022
DOI:10.1039/D2NJ04704G
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[15]
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Design and development of imidazo[4,5-f] [1,10] phenanthroline-Zn(ii) based fluorescent probes for specific recognition of ATP with tunable optical responses and probing the enzymatic hydrolysis of ATP by alkaline phosphatase
New Journal of Chemistry,
2022
DOI:10.1039/D2NJ04704G
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[16]
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Theoretical probing of 3d nano metallic clusters as next generation non-linear optical materials
Results in Chemistry,
2022
DOI:10.1016/j.rechem.2022.100627
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[17]
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New 3d multifunctional metal chelates of sulfonamide: Spectral, vibrational, molecular modeling, DFT, medicinal and in silico studies
Journal of Molecular Structure,
2022
DOI:10.1016/j.molstruc.2021.132305
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Aminothiazole-Linked Metal Chelates: Synthesis, Density Functional Theory, and Antimicrobial Studies with Antioxidant Correlations
ACS Omega,
2021
DOI:10.1021/acsomega.1c05290
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Aminothiazole-Linked Metal Chelates: Synthesis, Density Functional Theory, and Antimicrobial Studies with Antioxidant Correlations
ACS Omega,
2021
DOI:10.1021/acsomega.1c05290
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Detection of hydrolyzed plutonium chloride compounds generated by moisture intrusion of pyroprocessing hot cell using density functional theory
Journal of Radioanalytical and Nuclear Chemistry,
2020
DOI:10.1007/s10967-020-07211-8
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Aminated C20 fullerene as a promising nanosensor for detection of A-234 nerve agent
Computational and Theoretical Chemistry,
2020
DOI:10.1016/j.comptc.2020.112907
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[22]
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New asymmetric and symmetric 2-((pyridin-4-yl)methylenamino)-3 aminomaleo nitrile and 2,3-bis((pyridin-4-yl)methylenamino)maleonitrile Schiff bases: Synthesis, experimental characterization along with theoretical studies
Journal of Molecular Structure,
2018
DOI:10.1016/j.molstruc.2018.03.024
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Synthesis and experimental/theoretical evaluations on redox potentials and electronic absorption spectra for copper symmetric bis(thiosemicarbazone) complexes
Polyhedron,
2018
DOI:10.1016/j.poly.2018.05.034
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