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RESEARCH PAPER · Journal of Molecular Structure · 2020

An analysis of spectroscopic, computational and biological activity studies of L-shaped sulfamoylbenzoic acid derivatives: A third order nonlinear optical material

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An analysis of spectroscopic, computational and biological activity studies of L-shaped sulfamoylbenzoic acid derivatives: A third order nonlinear optical materialOriginalAnalyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO11An analysis of structural, spectroscopic, quantum chemical and in silico studies of ethyl 3-[(pyridin-2-yl)amino]propanoate: A potential thrombin inhibitor9Modeling the Conformational Preference, Spectral Analysis and Other Quantum Mechanical Studies on Three Bioactive Aminobenzoate Derivatives and Their SERS Active Graphene Complexes15Caracterização de moléculas com potencial bioativo por espectroscopia de ação e mobilidade iônica acopladas à espectrometria de massas0Design and synthesis of novel 1,3,2-benzoxazaphosphinine-2-one derivatives: an in vitro biological evaluation and in silico approaches4Synthesis of novel alkylphosphonates as promising antimicrobial drugs: Computational molecular docking studies5Crystal growth, spectroscopic and theoretical investigation of nonlinear optical 2‑bromo-4-nitroaniline single crystals for NLO and optoelectronic applications13Structural, spectroscopic, and in silico studies of 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol: A potential antidepressant agent6Novel CH•••O hydrogen-bonded supramolecular complexes of 18-crown-6 with 1-alkylpyridinium iodide and its amino derivatives: Third-order nonlinear optical properties and Hirshfeld surface analysis14Molecular modeling and nonlinear optical properties of new isostructural halogenated dihydroquinolinones8A combined experimental and theoretical study of alkyl 2-(3-benzoyl-4‑hydroxy-1,1-dioxido-2H-benzo[e][1,2]thiazin-2-yl)acetates: Synthesis, X-ray crystallography and DFT8Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems13Remarkable Nonlinear Properties of a Novel Quinolidone Derivative: Joint Synthesis and Molecular Modeling5Photocatalytic Late-Stage Functionalization of Sulfonamides via Sulfonyl Radical Intermediates86Synthesis, structural, optical, thermal, electrical, nonlinear optical and theoretical investigation on 3-aminopyridine picrate (3APP) single crystal14A first principles study of nonlinear optical properties of a quinoline derivative11Revealing the incorporation of an NH 2 group into the edge of carbon dots for H 2 O 2 sensing via the C–N⋯H hydrogen bond interaction8Theoretical investigation on the linear and nonlinear optical properties of DAPSH crystal18A comparative study of structural and spectroscopic properties of three structurally similar mechanically bending organic single crystals – 2-Amino-3-nitro-5-halo (halo = Cl, Br, or I) pyridine6Synthesis, Structural Characterization, DFT Calculations, and Molecular Docking of a Novel Quinoline Derivative44Investigating Solvent-Induced Changes in Structure and Nonlinear Optical Behavior of Thiazine Derivatives0Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics9Research on the Stability and Response of Food Packaging Polystyrene Resin Materials to γ-ray Irradiation7Unveiling Drug Discovery Insights Through Molecular Electrostatic Potential Analysis38Mechanoluminescence and nonlinear optical properties of a self-assembled piperazine-based supramolecular system: structural insights and computational analysis0Synthesis, Structural Characterization, Hirshfeld Surface Analysis, and Evaluation of Nonlinear Optical Properties of Novel Cocrystal of Acridine with 2,4-Dihydroxybenzaldehyde4Research on γ-ray radiation resistance of polyolefin medical protective clothing0Cinnarizinium Fumarate single crystal: growth, physicochemical properties and third‑order nonlinear optical performance3Crystal-Field Effects on Dipole Moments and Static First Hyperpolarizability in Noncentrosymmetric Ionic Organic Crystals0

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  2. An analysis of structural, spectroscopic, quantum chemical and in silico studies of ethyl 3-[(pyridin-2-yl)amino]propanoate: A potential thrombin inhibitor

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    Poojith Nuthalapati, N. Usha Rani, Krishna Murthy Potla, J. John Rose, P.A. Suchetan, Renjith Raveendran Pillai, Suneetha Vankayalapati

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  3. Modeling the Conformational Preference, Spectral Analysis and Other Quantum Mechanical Studies on Three Bioactive Aminobenzoate Derivatives and Their SERS Active Graphene Complexes

    Polycyclic aromatic compounds · 2020-10-01

    Jamelah Saleh Al-Otaibi, Aljawhara H. Almuqrin, Yohannan Sheena Mary, Y. Shyma Mary, Renjith Thomas

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  4. Caracterização de moléculas com potencial bioativo por espectroscopia de ação e mobilidade iônica acopladas à espectrometria de massas

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  5. Design and synthesis of novel 1,3,2-benzoxazaphosphinine-2-one derivatives: an in vitro biological evaluation and in silico approaches

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    Munichandra Reddy Sivala, Venkataramaiah Chintha, Krishna Murthy Potla, Nagaraju Kerru, Siva Koteswara Rao Chinnam, Sivakoteswararao Chinnam, Subba Rao Devineni, Salam J.J. Titinchi, Sampath Chinnam, Sampath Chinnam, Chamarthi Naga Raju

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  6. Synthesis of novel alkylphosphonates as promising antimicrobial drugs: Computational molecular docking studies

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  7. Crystal growth, spectroscopic and theoretical investigation of nonlinear optical 2‑bromo-4-nitroaniline single crystals for NLO and optoelectronic applications

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    C. S. Juliet Brintha, S. E. Joema, V. K. Suma

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  8. Structural, spectroscopic, and in silico studies of 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol: A potential antidepressant agent

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    Poojith Nuthalapati, Madhuprasad Kigga, J. John Rose, Krishna Murthy Potla, Suneetha Vankayalapati, Sampath Chinnam, Suchetan Parameshwar Adimoole, Renjith Raveendran Pillai

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  9. Novel CH•••O hydrogen-bonded supramolecular complexes of 18-crown-6 with 1-alkylpyridinium iodide and its amino derivatives: Third-order nonlinear optical properties and Hirshfeld surface analysis

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    C. Balakrishnan, G. Vinitha, SP. Meenakshisundaram

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  11. A combined experimental and theoretical study of alkyl 2-(3-benzoyl-4‑hydroxy-1,1-dioxido-2H-benzo[e][1,2]thiazin-2-yl)acetates: Synthesis, X-ray crystallography and DFT

    Journal of Molecular Structure · 2022-02-21

    Sana Aslam, Hafiz Saqib Ali, Matloob Ahmad, Asim Mansha, Narmeen Ali, Sana Khan, Syed Ali Raza Naqvi, Zunera Khalid, Sadia Asim, Masood Parvez, Muhammad Khalid

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  12. Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

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    Maryamossadat Hosseinzadeh, Shiva Masoudi, Nasrin Masnabadi, Fatemeh Azarakhshi

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  13. Remarkable Nonlinear Properties of a Novel Quinolidone Derivative: Joint Synthesis and Molecular Modeling

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    Clodoaldo Valverde, Rafael S. Vinhal, Luiz F. N. Naves, Jean M. F. Custódio, B. Baseia, Heibbe C. B. de Oliveira, Caridad N. Pérez, Hamilton Barbosa Napolitano, Francisco A. P. Osório

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  14. Photocatalytic Late-Stage Functionalization of Sulfonamides via Sulfonyl Radical Intermediates

    ACS Catalysis · 2022-05-06

    Michael J. Tilby, Damien F. Dewez, Loïc R. E. Pantaine, Adrian Hall, Carolina Martínez‐Lamenca, Michael C. Willis

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  15. Synthesis, structural, optical, thermal, electrical, nonlinear optical and theoretical investigation on 3-aminopyridine picrate (3APP) single crystal

    Journal of Molecular Structure · 2022-10-01

    S. Surya, S. Sindhusha, Bakthavatchallu Gunasekaran

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  16. A first principles study of nonlinear optical properties of a quinoline derivative

    International Journal of Quantum Chemistry · 2022-12-10

    Renato Medeiros, Clodoaldo Valverde, Md. Serajul Haque Faizi, Asif Jamal, Francisco A. P. Osório

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  17. Revealing the incorporation of an NH 2 group into the edge of carbon dots for H 2 O 2 sensing via the C–N⋯H hydrogen bond interaction

    Physical Chemistry Chemical Physics · 2022-12-13

    Permono Adi Putro, Akhiruddin Maddu, Hendradi Hardhienata, Isnaeni Isnaeni, Faozan Ahmad, Hermawan Kresno Dipojono

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  18. Theoretical investigation on the linear and nonlinear optical properties of DAPSH crystal

    Scientific Reports · 2023-05-27

    Clodoaldo Valverde, Renato Medeiros, Leandro R. Franco, Francisco A. P. Osório, Marcos A. Castro, Tertius Lima Fonseca

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  19. A comparative study of structural and spectroscopic properties of three structurally similar mechanically bending organic single crystals – 2-Amino-3-nitro-5-halo (halo = Cl, Br, or I) pyridine

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  20. Synthesis, Structural Characterization, DFT Calculations, and Molecular Docking of a Novel Quinoline Derivative

    Journal of Molecular Structure · 2023-12-06

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  21. Investigating Solvent-Induced Changes in Structure and Nonlinear Optical Behavior of Thiazine Derivatives

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  22. Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics

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  29. Crystal-Field Effects on Dipole Moments and Static First Hyperpolarizability in Noncentrosymmetric Ionic Organic Crystals

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