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  1. Substituent effects on the structure-optoelectronic properties relationships in diphenyl-1H-imidazolylphenyl derivatives: Experimental and theoretical studies

    Article • Journal of Molecular Structure, November 2026, Elsevier

    Dr Perumal Venkatesan

  2. Molecular Geometry, Frontier Molecular Orbitals, and Spectroscopic Analysis of 2-(4-Formylbenzyl)malononitrile: A Combined Experimental and Computational Laboratory Experiment

    Article • Journal of Chemical Education, December 2025, American Chemical Society (ACS)

    Dr Perumal Venkatesan

  3. Integrated experimental and computational investigations of crystal structure, and photophysical properties of 2,7-dibromo-9-(4-halobenzylidene)-9H-fluorene frameworks

    Article • Journal of Molecular Structure, August 2025, Elsevier

    Dr Perumal Venkatesan

  4. Impact of chlorine substitution on supramolecular architecture and non-covalent interactions in Ethyl 2-amino-6-chloro-4-aryl-7-hydroxy-4H-benzo[4,5-e]pyran-3-carboxylate Isomers: a combined experimental, crystallographic, theoretical, and antioxidant ...

    Article • Structural Chemistry, July 2025, Springer Science + Business Media

    Dr Perumal Venkatesan

  5. Synthesis and crystal structure of catena -poly[[bis(nitrato-κ 2 O , O ′)stronti...

    Article • Acta Crystallographica Section E Crystallographic Communications, June 2025, International Union of Crystallography

    Dr T. Balakrishnan, Dr Perumal Venkatesan

  6. Physicochemical Properties of (Z)-3-(4-((Hydroxymethyl)(methyl)amino)phenyl)-2-(4-halophenyl) Acrylonitriles: A Comprehensive Experimental and Theoretical Study

    Article • Journal of Molecular Structure, March 2025, Elsevier

    Dr Perumal Venkatesan

  7. Evaluation of weak noncovalent interactions in three regioisomeric benzylideneaniline derivatives: An integrated crystallographic and theoretical approach

    Article • Computational and Theoretical Chemistry, February 2025, Elsevier

    Dr Perumal Venkatesan

  8. Supramolecular assembly governed by tetrel, CN⋅⋅⋅π and other weak noncovalent interactions in two acrylonitrile derivatives with D-π-A topology: Crystallography, optical properties and theoretical studies

    Article • Journal of Molecular Structure, January 2025, Elsevier

    Dr Perumal Venkatesan

  9. Evaluation of charge-assisted hydrogen bonds and weak intermolecular interaction in trimethoprim 2-aminobenzoate: A combined crystallographic and theoretical approach

    Article • Journal of Molecular Structure, January 2025, Elsevier

    Dr Perumal Venkatesan

  10. Positional Isomers and Non-Covalent interactions of Acrylonitrile-Methylpyridinium Iodide Salts: Combined experimental and Quantum Chemical Calculations Investigations

    Article • Journal of Molecular Structure, October 2024, Elsevier

    Dr Perumal Venkatesan, Youness El Bakri

  11. Small-Molecule:Polymer Composites for Transparent Films with Visible Emission

    Article • Journal of Fluorescence, August 2024, Springer Science + Business Media

    Dr Perumal Venkatesan

  12. Crystal structure and Hirshfeld surface analysis of 6,6′-dimethyl-2,2′-bipyridine-1,1′-diium tetrachloridocobaltate(II)

    Article • Acta Crystallographica Section E Crystallographic Communications, June 2024, International Union of Crystallography

    Jeeva Jasmine Nithianantham, Dr Perumal Venkatesan

  13. Color properties and non-covalent interactions in hydrated (Z)-4-(1-cyano-2-(2,4,5-trimethoxyphenyl)-vinyl)pyridin-1-ium chloride salt: Insights from experimental and theoretical studies

    Article • Heliyon, October 2023, Elsevier

    Dr Perumal Venkatesan, Youness El Bakri

  14. Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies of 2-bromo-4,6-bis(dibromoacetyl)resorcinol

    Article • Structural Chemistry, August 2023, Springer Science + Business Media

    Dr Perumal Venkatesan

  15. Weak noncovalent interactions in two positional isomers of acrylonitrile derivatives: inputs from PIXEL energy, Hirshfeld surface and QTAIM analyses

    Article • Frontiers in Chemistry, June 2023, Frontiers

    Dr Perumal Venkatesan

  16. Structural and quantitative analysis of intermolecular solid-state interactions in cocrystals obtained from nucleobases and methylxanthines with gallic acid

    Article • Journal of Molecular Structure, May 2023, Elsevier

    Dr Perumal Venkatesan, Dr Sylvain Bernès

  17. Non-covalent interactions towards 2-(4-(2,2-dicyanovinyl) benzylidene)malononitrile packing polymorphism due to solvent effect. Experimental and theoretical spectroscopy approach

    Article • Journal of Molecular Structure, March 2023, Elsevier

    Dr Perumal Venkatesan

  18. Crystal structure of 4-(2-methoxyphenyl)piperazin-1-ium 3,5-dintrosalicylate

    Article • Acta Crystallographica Section E Crystallographic Communications, July 2022, International Union of Crystallography

    Dr Perumal Venkatesan

  19. Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine

    Article • Acta Crystallographica Section E Crystallographic Communications, January 2022, International Union of Crystallography

    Dr Perumal Venkatesan

  20. Intramolecular resonance assisted N–H⋅⋅⋅O=C hydrogen bond and weak noncovalent interactions in two asymmetrically substituted geminal amido-esters: Crystal structures and quantum chemical exploration

    Article • Journal of Molecular Structure, December 2021, Elsevier

    Dr Perumal Venkatesan

  21. Solution and Solid-State Photophysical Properties of Positional Isomeric Acrylonitrile Derivatives with Core Pyridine and Phenyl Moieties: Experimental and DFT Studies

    Article • Molecules, March 2021, MDPI AG

    Dr Perumal Venkatesan

  22. Crystal Packing Modulation of the Strength of Resonance-Assisted Hydrogen Bonds and the Role of Resonance-Assisted Pseudoring Stacking in Geminal Amido Esters: Study Based on Crystallography and Theoretical Calculations

    Article • Crystal Growth & Design, December 2020, American Chemical Society (ACS)

    Dr ANDIVELU ILANGOVAN, Dr Perumal Venkatesan

  23. Novel lanthanide(III) complex [LaL2(NO3) (H2O)2]·5H2O with 2-pyridine carboxaldehyde isonicotinoyl hydrazine exhibiting a 3D supramolecular topology 3,6T49

    Article • Journal of Molecular Structure, July 2020, Elsevier

    Dr Perumal Venkatesan

  24. Insights from QM/MM-ONIOM, PIXEL, NBO and DFT calculations: The molecular conformational origins for optical properties on (Z)-2-phenyl-3-(4-(pyridin-2-yl)-phenyl) acrylonitrile polymorphs

    Article • Journal of Molecular Structure, June 2020, Elsevier

    Dr Perumal Venkatesan

  25. 1 H‐NMR, Photophysical, and pH Studies of 4‐(4,5‐Diphenyl‐1 H ‐imidazol‐2‐yl)benzaldehyde through Experimental and DFT Theoretical Analysis

    Article • ChemistrySelect, January 2020, Wiley

    Dr Perumal Venkatesan

  26. Quantitative analysis of intermolecular interactions in cocrystals and a pair of polymorphous cocrystal hydrates from 1,4-dihydroquinoxaline-2,3-dione and 1H-benzo[d]imidazol-2(3H)-one with 2,5-dihydroxy-1,4-benzoquinones: a combin...

    Article • CrystEngComm, January 2020, Royal Society of Chemistry

    Dr Sylvain Bernès, Dr Perumal Venkatesan

  27. Experimental study and DFT calculation for the strength of intermolecular interactions in Schiff base with the phenylarsonic acid scaffold

    Article • Journal of Molecular Structure, November 2019, Elsevier

    Dr Perumal Venkatesan

  28. A quantitative study of weak noncovalent interactions in two pyridine isomers containing nitrile and thiophene moieties: a combined X-ray and theoretical investigation

    Article • Journal of Chemical Sciences, July 2019, Springer Science + Business Media

    Dr Perumal Venkatesan

  29. Preferential Orientation of Crystals and its Influence on the Emission Wavelength of Acrylonitrile Derivatives Treated with Polar Solvents

    Article • Crystal Research and Technology, May 2019, Wiley

    Jose Bonilla-Cruz, Dr Perumal Venkatesan

  30. Experimental and Theoretical Insights into the Optical Properties and Intermolecular Interactions in Push‐Pull Bromide Salts

    Article • ChemistryOpen, April 2019, Wiley

    Dr Perumal Venkatesan

  31. A low molecular weight OLED material: 2-(4-((2-hydroxyethyl)(methyl)amino)benzylidene)malononitrile. Synthesis, crystal structure, thin film morphology, spectroscopic characterization and DFT calculations

    Article • RSC Advances, January 2019, Royal Society of Chemistry

    Dr Perumal Venkatesan

  32. Film morphology of acrylonitrile materials deposited by a solution process and vacuum evaporation. Supramolecular interactions, optoelectronic properties and an approximation by computational calculations

    Article • New Journal of Chemistry, January 2019, Royal Society of Chemistry

    Dr Perumal Venkatesan

  33. Solvatochromism and pH effect on the emission of a triphenylimidazole-phenylacrylonitrile derivative: experimental and DFT studies

    Article • RSC Advances, January 2019, Royal Society of Chemistry

    Dr Perumal Venkatesan

  34. Multiple Photoluminescence from Pyrene‐Fused Hexaarylbenzenes with Aggregation‐Enhanced Emission Features

    Article • Asian Journal of Organic Chemistry, January 2018, Wiley

    Dr Perumal Venkatesan

  35. Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-halophenyl)-2-(pyridin-2/3/4-yl)acrylonitriles

    Article • CrystEngComm, January 2018, Royal Society of Chemistry

    Dr Perumal Venkatesan

  36. Two Different Emissions of (2Z)-2-(4-Bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile Due to Crystal Habit and Size: Synthesis, Optical, and Supramolecular Characterization

    Article • Crystal Growth & Design, March 2017, American Chemical Society (ACS)

    Oscar Rodríguez, Jose Bonilla-Cruz, Dr Perumal Venkatesan

  37. Ethyl 6-(4-chlorophenyl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-5-carboxylate

    Article • IUCrData, January 2017, International Union of Crystallography

    Dr T V Sundar, Dr Perumal Venkatesan

  38. Relating the Structure of Geminal Amido Esters to their Molecular Hyperpolarizability

    Article • The Journal of Physical Chemistry C, December 2016, American Chemical Society (ACS)

    Dr Perumal Venkatesan

  39. Ethyl 2,2-dimethyl-4-oxo-6-phenyl-3,4-dihydro-2H-pyran-5-carboxylate

    Article • IUCrData, December 2016, International Union of Crystallography

    Dr T V Sundar, Dr Perumal Venkatesan

  40. Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium chloride 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate: a new polymorph of L-dopa HCl and isotypic with its bromide counterpart

    Article • Acta Crystallographica Section E Crystallographic Communications, October 2016, International Union of Crystallography

    Dr T. Balakrishnan, Dr Perumal Venkatesan

  41. Crystal and geometry-optimized structure, and Hirshfeld surface analysis of 1-(2-bromoethyl)indoline-2,3-dione

    Article • Acta Crystallographica Section E Crystallographic Communications, October 2016, International Union of Crystallography

    Dr T V Sundar, Dr Perumal Venkatesan

  42. Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium bromide 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate

    Article • Acta Crystallographica Section E Crystallographic Communications, October 2016, International Union of Crystallography

    Dr T. Balakrishnan, Dr Perumal Venkatesan

  43. Structural investigation of (2E)-2-(ethoxycarbonyl)-3-[(4-methoxyphenyl)amino]prop-2-enoic acid: X-ray crystal structure, spectroscopy and DFT

    Article • Journal of Molecular Structure, September 2016, Elsevier

    Dr Perumal Venkatesan

  44. 1-Benzyl-5-methylindoline-2,3-dione

    Article • IUCrData, March 2016, International Union of Crystallography

    Dr T V Sundar, Dr Perumal Venkatesan

  45. Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, January 2016, Elsevier

    Dr Perumal Venkatesan

  46. Non-classical C-H...O hydrogen bonds stabilizing the structures of isatin derivatives

    Article • Acta Crystallographica Section C Structural Chemistry, October 2015, International Union of Crystallography

    Dr T V Sundar, Dr Perumal Venkatesan

  47. Crystallography and computational electronic structure investigations on 14-(3, 4, 5-trimethoxyphenyl)-14H-dibenzo[a,j]xanthene

    Article • Journal of Molecular Structure, October 2015, Elsevier

    Dr Perumal Venkatesan

  48. Invariant and variable intermolecular interactions in functionalized malonic acid half-esters: X-ray, Hirshfeld surface and PIXEL energy analyses

    Article • CrystEngComm, January 2015, Royal Society of Chemistry

    Dr ANDIVELU ILANGOVAN, Dr Perumal Venkatesan

  49. Crystal structure of 3-amino-1-propylpyridinium bromide

    Article • Acta Crystallographica Section E Structure Reports Online, November 2014, International Union of Crystallography

    Dr Perumal Venkatesan

  50. 1-Allyl-2-aminopyridin-1-ium bromide

    Article • Acta Crystallographica Section E Structure Reports Online, May 2013, International Union of Crystallography

    Dr Perumal Venkatesan

  51. 1-Alkyl-(N,N-dimethylamino)pyridinium bromides: inhibitory effect on virulence factors of Candida albicans and on the growth of bacterial pathogens

    Article • Journal of Medical Microbiology, February 2013, Society for General Microbiology

    Dr Perumal Venkatesan

  52. Electrochemical degradation of methyl parathion

    Article • International Journal of Environmental Engineering, January 2013, Inderscience Publishers

    Dr Perumal Venkatesan

  53. Hydrogen bonding due to regioisomerism and its effect on the supramolecular architecture of diethyl 2-[(2/4-hydroxyanilino)methylidene]malonates

    Article • Acta Crystallographica Section C Crystal Structure Communications, December 2012, International Union of Crystallography

    Dr ANDIVELU ILANGOVAN, Dr Perumal Venkatesan

  54. 1-(Benzyloxy)naphthalene

    Article • Acta Crystallographica Section E Structure Reports Online, July 2011, International Union of Crystallography

    Dr ANDIVELU ILANGOVAN, Dr Perumal Venkatesan

  55. Synthesis, characterization and antimicrobial activity of 4-amino-1-alkyl pyridinium salts

    Article • Medicinal Chemistry Research, February 2011, Springer Science + Business Media

    Dr Perumal Venkatesan

  56. Removal of Fatty Acids from Palm Oil Effluent by Combined Electro-Fenton and Biological Oxidation Process

    Article • Water Air & Soil Pollution, December 2009, Springer Science + Business Media

    Dr Perumal Venkatesan

  57. Removal of pharmaceuticals from wastewater by electrochemical oxidation using cylindrical flow reactor and optimization of treatment conditions

    Article • Journal of Environmental Science and Health Part A, August 2009, Taylor & Francis

    Dr Perumal Venkatesan

  58. 1-Allyl-4-aminopyridinium bromide

    Article • Acta Crystallographica Section E Structure Reports Online, September 2006, International Union of Crystallography

    Professor Ray J Butcher, Dr Perumal Venkatesan

  59. 2-Amino-(1-methylphenyl)pyridinium bromide

    Article • Acta Crystallographica Section E Structure Reports Online, August 2006, International Union of Crystallography

    Professor Ray J Butcher, Dr Perumal Venkatesan

  60. 4-Amino-(1-carboxymethyl)pyridinium chloride

    Article • Acta Crystallographica Section E Structure Reports Online, July 2006, International Union of Crystallography

    Dr Perumal Venkatesan

  61. 4-Amino-(1-ethoxycarbonylmethyl)pyridinium iodide

    Article • Acta Crystallographica Section E Structure Reports Online, May 2006, International Union of Crystallography

    Dr Perumal Venkatesan

  62. 4-Amino-(1-methylphenyl)pyridinium bromide

    Article • Acta Crystallographica Section E Structure Reports Online, May 2006, International Union of Crystallography

    Dr Perumal Venkatesan

  63. 4-Amino-1-(4-nitrobenzyl)pyridinium bromide

    Article • Acta Crystallographica Section E Structure Reports Online, February 2006, International Union of Crystallography

    Dr T V Sundar, Dr Perumal Venkatesan

  64. 3-Amino-1-(4-nitrobenzyl)pyridinium bromide

    Article • Acta Crystallographica Section E Structure Reports Online, January 2006, International Union of Crystallography

    Dr T V Sundar, Dr Perumal Venkatesan

  65. 2-Amino-1-(4-nitrobenzyl)pyridinium bromide

    Article • Acta Crystallographica Section E Structure Reports Online, December 2005, International Union of Crystallography

    Dr T V Sundar, Dr Perumal Venkatesan