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RESEARCH PAPER · Journal of Physics and Chemistry of Solids · 2019

Quantum chemical calculations, structural, spectral and nonlinear optical investigations of a novel crystal N,N ′-diphenylguanidinium 3,5-dichlorobenzoate

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Quantum chemical calculations, structural, spectral and nonlinear optical investigations of a novel crystal N,N ′-diphenylguanidinium 3,5-dichlorobenzoateOriginalQuantum computational, spectroscopic investigations on 6-aminobenzimidazole by DFT/TD-DFT with different solvents and molecular docking studies42Crystal structure, Hirshfeld surface and reactivity of novel ligand-LAT1 derived from dehydroacetic acid: intermolecular interactions with SARS-Cov-2/main protease3RETRACTED: Structural (monomer and dimer), wavefunctional, NCI analysis in aqueous phase, electronic and excited state properties in different solvent atmosphere of 3-{(E)-[(3,4-dichlorophenyl)imino]methyl} benzene-1,2-diol54Exploration of experimental and theoretical properties of 5,5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and molecular docking studies63Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of trans-4-hydroxy-L-proline by DFT method36Computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on phthalic anhydride51Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate29Experimental Spectroscopic, Computational, Hirshfeld Surface, Molecular Docking Investigations on 1H-Indole-3-Carbaldehyde35Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative40Synthesis, crystal structure, characterization, Hirshfeld analysis, molecular docking and DFT calculations of 5-Phenylamino-isophthalic acid: A good NLO material45Synthesis, Spectroscopic, Molecular Docking and inhibitory activity of 6-Bromo-2-(4-chlorophenyl)-1H-benzimidazole- a DFT approach21Copper(II) Monomer Bearing Phenolate-Based Ligand: Theoretical and Experimental Visions18Synthesis, characterization and third-order nonlinear optical behaviour of two novel ethyne-linked polymers7Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ)42Synthesis and spectral studies of Ni(Ⅱ) complexes involving functionalized dithiocarbamates and triphenylphosphine: X-ray crystal structure, thermal stability, Hirshfeld surface analysis, DFT and biological evaluation81,3,4-Oxadiazole derivatives as potential antifungal agents: Synthesis, characterization, Ct-DNA binding, molecular docking, and TD-DFT studies1Exploring quantum computational, molecular docking, and molecular dynamics simulation with MMGBSA studies of ethyl-2-amino-4-methyl thiophene-3-carboxylate11Comprehensive characterization and multifaceted analysis of benzimidazoliumgallate single crystal: synthesis, structural elucidation, optical properties, thermal stability, nonlinear optical behaviour, and quantum computing insights9An experimental insight into a promising novel organic nonlinear optical single crystal Guanidinium 2,4-dichlorobenzoate (G24DCB)2Molecular electronic structure and optical properties of benzo[imidazole]–benzo[thiazole] coupled derivatives using DFT and TD-DFT probe4Computational investigations on the anaesthetic drug, tetracaine (TCA) by DFT, TD-DFT, molecular docking, and molecular dynamic simulation analysis2Exploration of trimethylsilicon(IV) complexes of chalcone-based thiosemicarbazone and semicarbazone derivatives: synthesis, spectral studies, NLO, NBO analysis9DFT and Molecular Docking Studies of N‐(7‐Indazolyl)benzenesulfonamides as Potential Drugs Targeting EGFR‐Tyrosine Kinase Inhibitors1Synthesis, DFT, and Molecular Docking Studies of Substituted Benzimidazole Scaffolds as Potential Antimicrobial and Antitubercular Agents0

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  1. Quantum computational, spectroscopic investigations on 6-aminobenzimidazole by DFT/TD-DFT with different solvents and molecular docking studies

    Journal of Molecular Liquids · 2019-10-09

    Shaik Jaheer Basha, S.P. Vijaya Chamundeeswari, S. Muthu, BR. Raajaraman

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  2. Crystal structure, Hirshfeld surface and reactivity of novel ligand-LAT1 derived from dehydroacetic acid: intermolecular interactions with SARS-Cov-2/main protease

    Molecular Crystals and Liquid Crystals · 2021-01-22

    Imene Denni, Chafia Ait Ramdane-Terbouche, Achour Terbouche, Hasnia Abdeldjebar, Houria Lakhdari, Khaled Ait Ramdane, Khaldoun Bacharı, Thierry Roisnel, Didier Hauchard, Naima Ghemmit-Doulache

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  3. RETRACTED: Structural (monomer and dimer), wavefunctional, NCI analysis in aqueous phase, electronic and excited state properties in different solvent atmosphere of 3-{(E)-[(3,4-dichlorophenyl)imino]methyl} benzene-1,2-diol

    Journal of Molecular Liquids · 2021-04-29

    M. Maria Julie, T. Prabhu, E. Elamuruguporchelvi, Fazilath Basha Asif, S. Muthu, Ahmad Irfan

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  4. Exploration of experimental and theoretical properties of 5,5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and molecular docking studies

    Journal of Molecular Liquids · 2021-05-23

    Aysha Fatima, Juli Bhadoria, Sanjay K. Srivastava, Indresh Verma, Nazia Siddiqui, Saleem Javed

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  5. Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of trans-4-hydroxy-L-proline by DFT method

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  6. Computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on phthalic anhydride

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  7. Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate

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  8. Experimental Spectroscopic, Computational, Hirshfeld Surface, Molecular Docking Investigations on 1H-Indole-3-Carbaldehyde

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    Aysha Fatima, Ghazala Khanum, Arun Sharma, Indresh Verma, Himanshu Arora, Nazia Siddiqui, Saleem Javed

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  9. Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative

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  10. Synthesis, crystal structure, characterization, Hirshfeld analysis, molecular docking and DFT calculations of 5-Phenylamino-isophthalic acid: A good NLO material

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    Aysha Fatima, Arif Ali, Sadiya Shabbir, Maha Khan, Mohd Mehkoom, S. M. Afzal, Musheer Ahmad, Khaled Althubeiti, Nazia Siddiqui, Meenakshi Singh, Saleem Javed

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  11. Synthesis, Spectroscopic, Molecular Docking and inhibitory activity of 6-Bromo-2-(4-chlorophenyl)-1H-benzimidazole- a DFT approach

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    G.S. Fasiuddin, F. Liakath Ali Khan, S. Sakthivel, S. Muthu, Ahmad Irfan

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  12. Copper(II) Monomer Bearing Phenolate-Based Ligand: Theoretical and Experimental Visions

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  13. Synthesis, characterization and third-order nonlinear optical behaviour of two novel ethyne-linked polymers

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    Yuehua Yuan, Wenfa Zhou, Yongjun Zhu, Maozhong Tian, Yutao Zheng, Zefeng Shi, Feng Feng, Yinglin Song

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  14. Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ)

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  15. Synthesis and spectral studies of Ni(Ⅱ) complexes involving functionalized dithiocarbamates and triphenylphosphine: X-ray crystal structure, thermal stability, Hirshfeld surface analysis, DFT and biological evaluation

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  16. 1,3,4-Oxadiazole derivatives as potential antifungal agents: Synthesis, characterization, Ct-DNA binding, molecular docking, and TD-DFT studies

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  17. Exploring quantum computational, molecular docking, and molecular dynamics simulation with MMGBSA studies of ethyl-2-amino-4-methyl thiophene-3-carboxylate

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  18. Comprehensive characterization and multifaceted analysis of benzimidazoliumgallate single crystal: synthesis, structural elucidation, optical properties, thermal stability, nonlinear optical behaviour, and quantum computing insights

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    K. S. Ramesh, Saravanabhavan Munusamy, M. Saravanakumar, Subramani Manigandan, Krishnakumar Muthusamy, G. Vinitha, M. Sekar

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  19. An experimental insight into a promising novel organic nonlinear optical single crystal Guanidinium 2,4-dichlorobenzoate (G24DCB)

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  20. Molecular electronic structure and optical properties of benzo[imidazole]–benzo[thiazole] coupled derivatives using DFT and TD-DFT probe

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