All Stories

  1. Diethylaminophenol appended pyrimidine bis hydrazone for the sequential detection of Al3+ and PPi ions

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, December 2023, Elsevier

    Dr Senthilkumar Lakshmipathi

  2. Visualization of latent fingerprints using an AIE-active unsymmetrical azine: 2-Naphthol-pyrrole acrylate conjugate and its fluorescent sensing of Cu2+ and S2− ions, smartphone and logic gate applications

    Article • Journal of Photochemistry and Photobiology A Chemistry, August 2023, Elsevier

    Dr Senthilkumar Lakshmipathi

  3. A first-principles study on chemical adsorption of lithium polysulfide molecules: investigating the influence of carbon, boron, and nitrogen vacancies in boron carbon nitride 2D sheets

    Article • Applied Physics A, July 2023, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  4. A unique methanol responsiveness, AIE, acidochromism and mechanofluorochromic features of flexible ethylenediamine bridged rhodamine B-diethylamino hydroxycoumarin conjugate

    Article • Journal of Molecular Liquids, July 2023, Elsevier

    Dr Senthilkumar Lakshmipathi

  5. Reaction mechanism and kinetics of H and Cl atom abstraction in Dichloromethane with OH radical

    Article • Computational and Theoretical Chemistry, May 2023, Elsevier

    Dr Senthilkumar Lakshmipathi

  6. Multi-stimuli responsiveness of pyrimidine bishydrazone: AIE, tuneable luminescence, white light emission, mechanochromism, acidochromism and its anticounterfeiting applications

    Article • Dyes and Pigments, April 2023, Elsevier

    Dr Senthilkumar Lakshmipathi

  7. Catalytic activity of OH functionalized N-doped graphene in oxygen reduction reaction for fuel cell applications: a DFT study

    Article • Applied Physics A, February 2023, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  8. Intramolecular interactions (O-H∙∙∙O, C-H∙∙∙N, N-H∙∙∙π) in isomers of neutral, cation, and anion dopamine molecules: A DFT study on the influence of solvents (water and ethanol)

    Article • Journal of Molecular Modeling, February 2023, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  9. Detection of nonpolar n-dodecane at room temperature using multiphase MoS2 chemiresistive sensor: Investigation of charge transfer on nonpolar VOC molecule

    Article • Sensors and Actuators B Chemical, February 2023, Elsevier

    Dr Senthilkumar Lakshmipathi

  10. DFT study on a fluorine-functionalized nitrogen- and boron-doped triangulene as an electrocatalyst for the oxygen reduction reaction

    Article • Sustainable Energy & Fuels, January 2023, Royal Society of Chemistry

    Dr Senthilkumar Lakshmipathi

  11. N-piperidinyl substituted trioxotriangulene as an efficient catalyst for oxygen reduction reaction in fuel cell application—a DFT study

    Article • Ionics, December 2022, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  12. Green synthesis of benzimidazole derivatives by using zinc boron nitride catalyst and their application from DFT (B3LYP) study

    Article • Heliyon, November 2022, Elsevier

    Dr Senthilkumar Lakshmipathi

  13. Experimental and Theoretical Analysis of Synthesized Poly(Pthalazinone Ether Sulfone Ketone) Copolymer‐Modified Separators for Li−S Batteries

    Article • ChemElectroChem, October 2022, Wiley

    Dr Senthilkumar Lakshmipathi

  14. Redox induced electron transfer in lithium polysulfide – A DFT study

    Article • Journal of Sulfur Chemistry, September 2022, Taylor & Francis

    Dr Senthilkumar Lakshmipathi

  15. Investigation of the Gas-Phase Reaction of Nopinone with OH Radicals: Experimental and Theoretical Study

    Article • Atmosphere, August 2022, MDPI AG

    Dr Senthilkumar Lakshmipathi

  16. Density Functional Theory Study on the Catalytic Behavior of OH Functionalized N-Doped Graphene for Oxygen Reduction Reaction in Fuel Cells

    Article • July 2022, Authorea, Inc.

    Dr Senthilkumar Lakshmipathi

  17. Enhancement of electrochemical performances of Li-S batteries using PPESK and Nelumbo nucifera derived porous carbon modified separator

    Article • Materials Letters, May 2022, Elsevier

    Dr Senthilkumar Lakshmipathi

  18. Experimental and Theoretical Studies of Trans-2-Pentenal Atmospheric Ozonolysis

    Article • Atmosphere, February 2022, MDPI AG

    Dr Senthilkumar Lakshmipathi

  19. Pyrrolic, pyridinic, and graphitic sumanene as metal‐free catalyst for oxygen reduction reaction – A density functional theory study

    Article • Fuel Cells, November 2021, Wiley

    Dr Senthilkumar Lakshmipathi

  20. Complexes of criegee intermediate CH2OO with CO, CO2, H2O, SO2, NO2, CH3OH, HCOOH and CH3CH3CO molecules – A DFT study on bonding, energetics and spectra

    Article • Computational and Theoretical Chemistry, September 2021, Elsevier

    Dr Senthilkumar Lakshmipathi

  21. Nitrogen-Doped Buckybowls as Potential Scaffold Material for Lithium-Sulfur Battery: A DFT Study

    Article • Electrocatalysis, August 2021, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  22. DFT study of chemical reactivity parameters of lithium polysulfide molecules Li2Sn(1≤

    Article • Computational and Theoretical Chemistry, August 2021, Elsevier

    Dr Senthilkumar Lakshmipathi

  23. Adsorption properties of amino acid-based ionic liquids (AAILs) on edge fluorinated graphene surface – a DFT study

    Article • Molecular Simulation, July 2021, Taylor & Francis

    Dr Senthilkumar Lakshmipathi

  24. Cation-Anion Interactions, Stability, and IR Spectra of Dicationic Amino Acid-Based Ionic Liquids Probed Using Density Functional Theory

    Article • Journal of Molecular Modeling, May 2021, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  25. Theoretical perspective on the interaction of CO2 and H2O molecules with functionalized magnesium and scandium phthalocyanines

    Article • Theoretical Chemistry Accounts, March 2021, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  26. Synthesis of metal-free nitrogen-enriched porous carbon and its electrochemical sensing behavior for the highly sensitive detection of dopamine: Both experimental and theoretical investigation

    Article • Materials Chemistry and Physics, February 2021, Elsevier

    Dr Senthilkumar Lakshmipathi

  27. Glutathione functionalized copper nanoclusters as a fluorescence platform for specific biosensing of cysteine and application in cellular imaging

    Article • Microchemical Journal, November 2020, Elsevier

    Dr Senthilkumar Lakshmipathi

  28. Water confined (H2O) n=1–10 amino acid-based ionic liquids – A DFT study on the bonding, energetics and IR spectra

    Article • Journal of Molecular Liquids, April 2020, Elsevier

    Dr Senthilkumar Lakshmipathi

  29. Chemical Properties of Lithium Cluster (Lix, x = 2–8) on Stone–Wales Defect Graphene Sheet: A DFT Study

    Article • The Journal of Physical Chemistry C, March 2020, American Chemical Society (ACS)

    Dr Senthilkumar Lakshmipathi

  30. H, OH and COOH functionalized magnesium phthalocyanine as a catalyst for oxygen reduction reaction (ORR) – A DFT study

    Article • International Journal of Hydrogen Energy, March 2020, Elsevier

    Dr Senthilkumar Lakshmipathi

  31. Adsorption and sensing properties of non-planar π surfaces towards high energy molecules: A density functional theory study

    Article • Journal of Physics and Chemistry of Solids, March 2020, Elsevier

    Dr Senthilkumar Lakshmipathi

  32. Cobalt phthalocyanine is a suitable scaffold for lithium polysulfide (Li2Sn n = 2–8)

    Article • Chemical Physics Letters, January 2020, Elsevier

    Dr Senthilkumar Lakshmipathi

  33. Effect of metal substitution (Mg, Sc) and functionalization (H, F, NH2, CH3, OH, CHO, and COOH) on the absorption properties of phthalocyanines – A TDDFT study

    Article • Polyhedron, January 2020, Elsevier

    Dr Senthilkumar Lakshmipathi

  34. ZnO and TiO 2 clusters as catalyst in the addition and abstraction reaction of acrylic acid with the OH radical

    Article • International Journal of Chemical Kinetics, October 2019, Wiley

    Dr Senthilkumar Lakshmipathi

  35. Impact of functional groups substitution on the molecular properties of magnesium and scandium phthalocyanines

    Article • Inorganica Chimica Acta, November 2018, Elsevier

    Dr Senthilkumar Lakshmipathi

  36. C–H···O interaction between cation and anion in amino acid-based ionic liquids—A DFT study in gas and solvent phase

    Article • Structural Chemistry, September 2018, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  37. OH initiated oxidation mechanism of monoterpene (linalool) – A first comprehensive theoretical study

    Article • Atmospheric Environment, September 2018, Elsevier

    Dr Senthilkumar Lakshmipathi

  38. The first-principles study of CoSb2O4 and its electrochemical properties for supercapacitors

    Article • Electrochimica Acta, September 2018, Elsevier

    Dr Senthilkumar Lakshmipathi

  39. An experimental and theoretical study on the kinetics of the reaction between 4-hydroxy-3-hexanone CH3 CH2 C(O)CH(OH)CH2 CH3 and OH radicals

    Article • International Journal of Chemical Kinetics, June 2018, Wiley

    Dr Senthilkumar Lakshmipathi

  40. Theoretical study on the interaction of CO2 and H2O molecules with metal doped-fluorinated phthalocyanines

    Article • New Journal of Chemistry, January 2018, Royal Society of Chemistry

    Dr Senthilkumar Lakshmipathi

  41. Reaction of Pentanol isomers with OH radical – A theoretical perspective

    Article • Molecular Physics, December 2017, Taylor & Francis

    Dr Senthilkumar Lakshmipathi

  42. Molecular properties of metal difluorides and their interactions with CO2 and H2O molecules: a DFT investigation

    Article • Journal of Molecular Modeling, November 2017, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  43. Experimental and theoretical investigations of the kinetics and mechanism of the Cl + 4-hydroxy-4-methyl-2-pentanone reaction

    Article • Atmospheric Environment, October 2017, Elsevier

    Dr Senthilkumar Lakshmipathi

  44. Facile Hydrothermal Synthesis and First Principle Computational Studies of NiSb2 O4 and Its Electrochemical Properties with Ni3 (Fe(CN)6 )2 (H2 O) for Hybrid Supercapacitors

    Article • ChemistrySelect, August 2017, Wiley

    Dr Senthilkumar Lakshmipathi

  45. Interface energetics of [Emim] + [X] − and [Bmim] + [X] − (X = BF 4 , Cl, PF 6 , TfO, Tf 2 N) based ionic liquids on graphene, defective graphene, and graphyne surfaces

    Article • Journal of Molecular Liquids, June 2017, Elsevier

    Dr Senthilkumar Lakshmipathi

  46. Adsorption behaviour of reduced graphene oxide towards cationic and anionic dyes: Co-action of electrostatic and π – π interactions

    Article • Materials Chemistry and Physics, June 2017, Elsevier

    Dr Senthilkumar Lakshmipathi

  47. DFT study on abstraction reaction mechanism of oh radical with 2-methoxyphenol

    Article • Journal of Physical Organic Chemistry, May 2017, Wiley

    Dr Senthilkumar Lakshmipathi

  48. Elucidation of Binding Mechanism of Photodynamic Therapeutic Agent Toluidine Blue O with Chicken Egg White Lysozyme by Spectroscopic and Molecular Dynamics Studies

    Article • Photochemistry and Photobiology, April 2017, Wiley

    Dr Senthilkumar Lakshmipathi, Shanmugaraj Krishnamoorthy

  49. Edge functionalised & Li-intercalated 555-777 defective bilayer graphene for the adsorption of CO 2 and H 2 O

    Article • Applied Surface Science, April 2017, Elsevier

    Dr Senthilkumar Lakshmipathi

  50. Atmospheric fate of diketones and OH radical–kinetics, reaction force, ETS-NOCV analysis

    Article • Molecular Physics, February 2017, Taylor & Francis

    Dr Senthilkumar Lakshmipathi

  51. Reaction of NO3 radical with benzyl alcohol - A DFT study

    Article • Computational and Theoretical Chemistry, February 2017, Elsevier

    Dr Senthilkumar Lakshmipathi

  52. Gas adsorption efficacy of graphene sheets functionalised with carboxyl, hydroxyl and epoxy groups in conjunction with Stone–Thrower–Wales (STW) and inverse Stone–Thrower–Wales (ISTW) defects

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Senthilkumar Lakshmipathi

  53. Interaction between arginine conformers and Hofmeister halide anions

    Article • Computational and Theoretical Chemistry, November 2016, Elsevier

    Dr Senthilkumar Lakshmipathi

  54. Improved lithium adsorption in boron- and nitrogen-substituted graphene derivatives

    Article • Journal of Materials Science, September 2016, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  55. Addition and abstraction reaction mechanism of 2,4,5-trimethylphenol with OH radical – A first principle study

    Article • Computational and Theoretical Chemistry, September 2016, Elsevier

    Dr Senthilkumar Lakshmipathi

  56. Impact of heterogeneous passivation of trimethylphosphine oxide and di-methylphosphine oxide surface ligands on the electronic structure of Cd n Se n ( n =6, 15) quantum dots: A DFT study

    Article • Physica E Low-dimensional Systems and Nanostructures, September 2016, Elsevier

    Dr Senthilkumar Lakshmipathi

  57. First Experimental and Theoretical Kinetic Study of the Reaction of 4-Hydroxy-4-methyl 2-pentanone as a Function of Temperature

    Article • International Journal of Chemical Kinetics, July 2016, Wiley

    Dr Senthilkumar Lakshmipathi

  58. Calcium decorated and doped phosphorene for gas adsorption

    Article • Applied Surface Science, July 2016, Elsevier

    Dr Senthilkumar Lakshmipathi

  59. Metal-interacted histidine dimer: an ETS-NOCV and XANES study

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Dr Senthilkumar Lakshmipathi

  60. Influence of dopants Cu, Ga, In, Hg on the electronic structure of CdnSn (n = 6, 15) clusters – a DFT study

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Dr Senthilkumar Lakshmipathi

  61. Multiwalled Carbon Nanotube Oxygen Sensor: Enhanced Oxygen Sensitivity at Room Temperature and Mechanism of Sensing

    Article • ACS Applied Materials & Interfaces, November 2015, American Chemical Society (ACS)

    Dr Senthilkumar Lakshmipathi

  62. The influence of interfaces and intra-band transitions on the band gap of CdS/HgS and GaN/X (X=InN, In0.33Ga0.67N) core/shell/shell quantum dot quantum well – A theoretical study

    Article • Physica E Low-dimensional Systems and Nanostructures, November 2015, Elsevier

    Dr Senthilkumar Lakshmipathi

  63. Hydrogen bonds in Zif268 proteins – a theoretical perspective

    Article • Journal of Biomolecular Structure and Dynamics, October 2015, Taylor & Francis

    Dr Senthilkumar Lakshmipathi

  64. Defect-Mediated Reduction in Barrier for Helium Tunneling through Functionalized Graphene Nanopores

    Article • The Journal of Physical Chemistry C, September 2015, American Chemical Society (ACS)

    Dr Senthilkumar Lakshmipathi

  65. DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT)

    Article • Computational and Theoretical Chemistry, September 2015, Elsevier

    Dr Senthilkumar Lakshmipathi

  66. Encapsulation of fluoroethanols in pristine and Stone–Wales defect boron nitride nanotube – A DFT study

    Article • Applied Surface Science, August 2015, Elsevier

    Dr Senthilkumar Lakshmipathi

  67. Effect of alkyl chain on the NLO property of nonylphenol isomers: a DFT study

    Article • Monatshefte für Chemie - Chemical Monthly, June 2015, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  68. Reaction of OH radical and ozone with methyl salicylate - a DFT study

    Article • Journal of Physical Organic Chemistry, April 2015, Wiley

    Dr Senthilkumar Lakshmipathi

  69. An experimental and theoretical study of the kinetics of the reaction between 3-hydroxy-3-methyl-2-butanone and OH radicals

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Dr Senthilkumar Lakshmipathi

  70. Study on the I–V characteristics of quantum well/dot embedded GaAs/AlGaAs structures - A transfer matrix method

    Article • January 2015, American Institute of Physics

    Dr Senthilkumar Lakshmipathi

  71. Understanding molecular properties of halogenated cyclohexane – A DFT study

    Article • Computational and Theoretical Chemistry, December 2014, Elsevier

    Dr Senthilkumar Lakshmipathi

  72. Structure and NLO properties of halogen (F, Cl) substituted formic acid dimers

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, November 2014, Elsevier

    Dr Senthilkumar Lakshmipathi

  73. DFT study on X−·(H2O)n=1-10 (X=OH, NO2, NO3, CO3) anionic water cluster

    Article • Journal of Molecular Graphics and Modelling, November 2014, Elsevier

    Dr Senthilkumar Lakshmipathi

  74. Influence of metal ions (Zn2+, Cu2+, Ca2+, Mg2+and Na+) on the water coordinated neutral and zwitterionicl-histidine dimer

    Article • RSC Advances, September 2014, Royal Society of Chemistry

    Dr Senthilkumar Lakshmipathi

  75. Influence of in-plane Stone–Thrower–Wales defects and edge functionalisation on the adsorption of CO2and H2O on graphene

    Article • RSC Advances, August 2014, Royal Society of Chemistry

    Dr Senthilkumar Lakshmipathi

  76. Photoactive amorphous molecular materials based on bisquinoline diamines and their synthesis by Friedländer condensation reaction

    Article • Journal of Photochemistry and Photobiology A Chemistry, June 2014, Elsevier

    Dr Senthilkumar Lakshmipathi

  77. Theoretical studies on interaction of anticancer drugs (dacarbazine, procarbazine and triethylenemelamine) with normal (AT and GC) and mismatch (GG, CC, AA and TT) base pairs

    Article • Molecular Simulation, May 2014, Taylor & Francis

    Dr Senthilkumar Lakshmipathi

  78. Degradation of methyl salicylate through Cl initiated atmospheric oxidation – a theoretical study

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Dr Senthilkumar Lakshmipathi

  79. Theoretical investigations on the hydrogen bonding of nitrile isomers with H2O, HF, NH3and H2S

    Article • Molecular Simulation, September 2013, Taylor & Francis

    Dr Senthilkumar Lakshmipathi

  80. Density functional theory investigation of cocaine water complexes

    Article • Journal of Molecular Modeling, May 2013, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  81. Hydrogen-bond interactions in hydrated 6-selenoguanine tautomers: a theoretical study

    Article • Structural Chemistry, April 2013, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  82. Hydrogen-bonded complexes of serotonin with methanol and ethanol: a DFT study

    Article • Structural Chemistry, April 2013, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  83. Spectroscopic investigations and hydrogen bond interactions of 8-aza analogues of xanthine, theophylline and caffeine: a theoretical study

    Article • Journal of Molecular Modeling, January 2013, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  84. The study of performance of DFT functional for van der Waals interactions

    Article • Computational and Theoretical Chemistry, January 2013, Elsevier

    Dr Senthilkumar Lakshmipathi

  85. Coordination and binding properties of zwitterionic glutathione with transition metal cations

    Article • Inorganica Chimica Acta, May 2012, Elsevier

    Dr Senthilkumar Lakshmipathi

  86. Theoretical investigations on hydrated 6,8-dithioguanine tautomers

    Article • Structural Chemistry, January 2012, Springer Science + Business Media

    Dr Senthilkumar Lakshmipathi

  87. Theoretical studies on hydrogen bonding in caffeine–theophylline complexes

    Article • Computational and Theoretical Chemistry, January 2012, Elsevier

    Dr Senthilkumar Lakshmipathi

  88. Hydrogen‐bonded complexes of nicotine with simple alcohols

    Article • International Journal of Quantum Chemistry, December 2011, Wiley

    Dr Senthilkumar Lakshmipathi

  89. Interaction studies of cysteine with Li+, Na+, K+, Be2+, Mg2+, and Ca2+metal cation complexes

    Article • Journal of Physical Organic Chemistry, October 2010, Wiley

    Dr Senthilkumar Lakshmipathi

  90. Importance of hydrogen bonding for second harmonic generation effect: X-ray diffraction and DFT study on S-benzyl isothiouronium chloride

    Article • Journal of Physics and Chemistry of Solids, February 2009, Elsevier

    Dr Senthilkumar Lakshmipathi

  91. Hydrogen Bonding in Substituted Formic Acid Dimers

    Article • The Journal of Physical Chemistry A, November 2006, American Chemical Society (ACS)

    Dr Senthilkumar Lakshmipathi

  92. Molecular interaction study of formohydroxamic acid (FHA) with water

    Article • Journal of Molecular Structure, June 2006, Elsevier

    Dr Senthilkumar Lakshmipathi

  93. Electron Density and Energy Decomposition Analysis in Hydrogen-Bonded Complexes of Azabenzenes with Water, Acetamide, and Thioacetamide

    Article • The Journal of Physical Chemistry A, August 2005, American Chemical Society (ACS)

    Dr Senthilkumar Lakshmipathi

  94. Study of effective hardness and condensed Fukui functions using AIM,ab initio, and DFT methods

    Article • Molecular Physics, February 2005, Taylor & Francis

    Dr Senthilkumar Lakshmipathi

  95. Post Hartree–Fock and density functional theory studies on tautomerism of 6-thioxanthine in gas phase and in solution

    Article • Journal of Molecular Structure THEOCHEM, October 2003, Elsevier

    Dr Senthilkumar Lakshmipathi