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“எண்ணிய முடிதல் வேண்டும்,

நல்லவே எண்ணல் வேண்டும்;

திண்ணிய நெஞ்சம் வேண்டும்,

தெளிந்தநல் லறிவு வேண்டும்;”

        - மகாகவி சி. சுப்பிரமணிய பாரதி

“Let my thoughts bloom into action;

Let me think only noble thoughts;

Let me have valiant heart;

Let me have a clear wisdom;"

         - Mahakavi C. Subramania Bharathiar

PROFILE

Dr. L. Senthilkumar
Professor
Research Area
  • Energy Storage Materials
  • Gas Adsorption and Separation
  • Atmospheric Chemical Reaction
  • Fuel Cell

0422-2428443

9443702753

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Research Area

  • Energy Storage Materials
  • Gas Adsorption and Separation
  • Atmospheric Chemical Reaction
  • Fuel Cell

Courses Teaching

  • Quantum mechanics
  • Mathematical Physics
  • Solid State Physics
  • Atomic Physics and Spectroscopy
  • Research Methodology
  • Molecular Quantum Mechanics

EDUCATION & CAREER

Dr. L. Senthilkumar
Professor
Research Area
  • Energy Storage Materials
  • Gas Adsorption and Separation
  • Atmospheric Chemical Reaction
  • Fuel Cell

0422-2428443

9443702753

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Education

Ph. D.
Subject: Physics
Institution: Bharathiar University
Affiliated University: Bharathiar University
Year of Award: 2007

M. Sc.,
Subject: Physics
Institution: Bharathiar University
Affiliated University: Bharathiar University
Year of Award: 1999

Career

At Bharathiar University (Reverse Order)

Professor: March 2015 to Till Date
Associate Professor: March 2012 to March 2015

 

RESEARCH AREAS

Dr. L. Senthilkumar
Professor
Research Area
  • Energy Storage Materials
  • Gas Adsorption and Separation
  • Atmospheric Chemical Reaction
  • Fuel Cell

0422-2428443

9443702753

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Lithium-Sulfur Batteries

Evaluation of molecular parameters of lithium polysulfides and adsorption of lithium polysulfides on different 2D materials.

Biosensors

Theoretical investigations on sensing behaviour of brain neurotransmitters with 2D materials.

Fuel cells

To identify various metal free catalysts for Oxygen Reduction Reaction (ORR) in fuel cells using density function theory calculation is carried out using Gaussian09 software and VASP.

 

PUBLICATIONS

Dr. L. Senthilkumar
Professor
Research Area
  • Energy Storage Materials
  • Gas Adsorption and Separation
  • Atmospheric Chemical Reaction
  • Fuel Cell

0422-2428443

9443702753

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

 

Reverse Chronological Order

2021-2024

2024

102. Exploring the potential of alkali metal-decorated TPH-Graphene nanoribbons for high-efficiency hydrogen storage: A first-principles study

       Umadevi Palanivel, Vijayakumar Elayappan, Senthilkumar Lakshmipathi

       International Journal of Hydrogen Energy  (2024)

2023

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

         Ottoor Anitha, Thangaraj Thiruppathiraja, Senthilkumar Lakshmipathi, Balasubramanian Murugesapandian

        Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy  (2023)

100. Vanadium doped B5N3 and B7N5 monolayer as single atom catalyst for nitrogen reduction reaction – a first-principles study

        Nandhini Panjulingam, Senthilkumar Lakshmipathi

        Molecular Physics  (2023)

99. Interfacial oxygen vacancy modulated ZIF-8-derived ZnO/CuS for the photocatalytic degradation of antibiotic and organic pollutants: DFT calculation and degradation pathways

      Athibala Mariappan, Pandian Mannu, Thangaraj Thiruppathiraja, Ta Thi Thuy Nga, Senthilkumar Lakshmipathi, Chung-Li Dong, Ranjith Kumar Dharman, Tae Hwan Oh

       Chemical Engineering Journal (2023)

98. Multiphase MoS2 monolayer: A promising anode material for Mg-Ion batteries

       Nandhini Panjulingam, Senthilkumar Lakshmipathi

        Ionics  (2023)

97. Microwave Hantzsch Synthesis of Quinolinyl-Dihydropyridines Supported by Cs-BNT Catalyst and DFT Investigations

      Sureshkumar Mahalingam, Ephraim Muriithi Kiarii, Thangaraj Thiruppathiraja, Arul Murugesan, Senthilkumar Lakshmipathi, Talent Raymond Makhanya, Robert M Gengan

      Polycyclic Aromatic Compounds (2023)

96. Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase

      Meera Cheviri, Senthilkumar Lakshmipathi

      Theoretical Chemistry Accounts  (2023)

95.  Shear-induced symmetry-breaking dynamical states

       K Premalatha, VK Chandrasekar, L Senthilkumar, M Lakshmanan

      The European Physical Journal Plus  (2023)

94.  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

       Meera Cheviri, Senthilkumar Lakshmipathi

       Applied Physics A  (2023)

93. An AIE active acidochromic pyrimidine-functionalized two-in-one fluorescent probe for selective relay detection of Al 3+/Zn 2+ and PPi with various detection applications

      Ottoor Anitha, Janardhanan Aiswarya, Thangaraj Thiruppathiraja, Senthilkumar Lakshmipathi, Jan Grzegorz Małecki, Balasubramanian Murugesapandian

       New Journal of Chemistry  (2023)

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

      Mathivanan Moorthy, Tharmalingam Balamurugan, Anitha Ottoor, Thiruppathiraja Thangaraj, Lakshmipathi Senthilkumar, Małecki Jan Grzegorz, Balasubramanian Murugesapandian

       Journal of Molecular Liquids  (2023)

91. DFT Study on a Fluorine-Functionalized Nitrogen-and Boron-doped Triangulene as an Electrocatalyst for the Oxygen Reduction Reaction

       Thangaraj Thiruppathiraja, Pugal Neelam Parameswaran Senthan, Senthilkumar Lakshmipathi

       Sustainable Energy & Fuels  (2023)

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

        Angappan Mano Priya, Basheer Aazaad, Vasanth Perumal Mythili, Senthilkumar Lakshmipathi

       Computational and Theoretical Chemistry   (2023)

89.  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   

        Balamurugan Tharmalingam, Ottoor Anitha, Janardhanan Aiswarya, Thangaraj Thiruppathiraja, Senthilkumar Lakshmipathi, Balasubramanian Murugesapandian

        Journal of Photochemistry and Photobiology A: Chemistry   (2023)

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

       Thangaraj Thiruppathiraja, Senthilkumar Lakshmipathi

       Ionics  (2023)

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

       Thangaraj Thiruppathiraja, Senthilkumar Lakshmipathi

       Applied Physics A   (2023)

86. Intramolecular Interactions (OH••• O, CH••• N, NH••• π) in Isomers of Neutral, Cation, and Anion Dopamine Molecules-A DFT Study on the Influence of Solvents (Water and Ethanol)

      Thekkayil Sangeetha, Senthilkumar Lakshmipathi

       Journal of Molecular Modeling   (2023)

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

      Ottoor Anitha, Moorthy Mathivanan, Balamurugan Tharmalingam, Thangaraj Thiruppathiraja, Sandipan Ghorai, Ramalingam Natarajan, Viruthachalam Thiagarajan, Senthilkumar   

       Lakshmipathi,   Balasubramanian Murugesapandian

       Dyes and Pigments   (2023)

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

       K Muthumalai, Nandhini Panjulingam, Mathankumar Manoharan, Yuvaraj Haldorai, Senthilkumar Lakshmipathi, Ramasamy Thangavelu Rajendra Kumar

       Sensors and Actuators B: Chemical (2023)

2022

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

      Sureshkumar Mahalingam, Arul Murugesan, Thangaraj Thiruppathiraja, Senthilkumar Lakshmipathi, Talent Raymond Makhanya, Robert M Gengan

       Heliyon (2022)

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

      Meera Cheviri, Senthilkumar Lakshmipathi.

      Journal of Sulfur Chemistry (2022)

81. Experimental and Theoretical Analysis of Synthesized Poly-(pthalazinone ether sulfone ketone) Copolymer Modified Separators for Li-S Batteries

     Mathivanan Tamilarasan, Subrata Dolui, Nandhini Panjulingam, Rajkumar Kanakaraj, Lakshmipathi Senthilkumar, Banerjee ,Sanjib, Kalai Selvan Ramakrishnan

      ChemElectroChem (2022)

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

     Gisèle El Dib, Angappan Mano Priya, Senthilkumar Lakshmipathi

      Atmosphere,13,1247 (2022)

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

     Tamilarasan Mathivanan, Nandhini Panjulingam, Subrata Dolui, Senthilkumar Lakshmipathi, Sanjib Banerjee, Ramakrishnan Kalai Selvan,

      Materials Letters,315,131935 (2022)

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

     Kalalian Carmen, Grira Asma, Niklas Illmann Jan, Patroescu-Klotz Iulia, El Dib Gisèle, Coddeville Patrice, Canosa André, Wiesen Peter, Aazaad Basheer, Senthilkumar Lakshmipathi, Estelle         Roth, Tomas Alexandre, Chakir Abdelkhaleq

     Atmosphere,13,2,291 (2022)

2021

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

Thiruppathiraja Thangaraj, Arokiyanathan Agnes Lincy, Lakshmipathi Senthilkumar

Fuel Cells,1-12 (2021)

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

Shyama Muraledharan, Lakshmipathi Senthilkumar

Molecular Simulation,47,13,1066-1077 (2021)

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

Shyama Muraledharan, Cheviri Meera, Mano Priya Angappan, Lakshmipathi Senthilkumar

Computational and Theoretical Chemistry,113341,1203 (2021)

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

Meera Cheviri, Senthilkumar Lakshmipathi

       Electrocatalysis,678–690 (2021)

73. DFT Study of Chemical Reactivity Parameters of Lithium Polysulfide Molecules Li2Sn (1≤n≤8) in Gas and Solvent phase
      M Cheviri, L. Senthilkumar
      Computational and Theoretical Chemistry 113323, 148 (2021)

72. Cation-Anion Interactions, Stability, and IR Spectra of Dicationic Amino Acid-Based Ionic Liquids...
      S Muraledharan, L. Senthilkumar
      Journal of Molecular Modeling 27, 180 (2021)

71. Theoretical perspective on the interaction of CO 2 and H 2 O molecules with functionalized...
      AL Arokiyanathan, L. Senthilkumar
      Theoretical Chemistry Accounts 140 (4), 1-13 (2021)

70. Synthesis of metal-free nitrogen-enriched porous carbon and its electrochemical sensing...
      P RupaKasturi, TK Aparna, AL Arokiyanathan, L. Senthilkumar, Ramanathan Sivasubramanian, Yun Sung Lee,
      Ramakrishnan KalaiSelvan
      Materials Chemistry and Physics 260 (2021)

2020

69. Water confined (H2O) n= 1–10 amino acid-based ionic liquids–a DFT study on the bonding, energetics and IR spectra
      M Shyama, L. Senthilkumar
      Journal of Molecular Liquids 304, 112720 (2020)

68. Chemical Properties of Lithium Cluster (Lix x= 2-8) On Stone-Wales Defect Graphene Sheet-A DFT Study
      AL Arokiyanathan, N Panjulingam, L. Senthilkumar
      The Journal of Physical Chemistry C 124 (13), 7229-7237 (2020)

67. Effect of metal substitution (Mg, Sc) and functionalization (H, F, NH2, CH3, OH, CHO, and COOH) on...
      AL Arokiyanathan, L. Senthilkumar
      Polyhedron 176, 114244 (2020)

66. Glutathione functionalized Copper Nanoclusters as a Fluorescence Platform for Specific Biosensing...
      R Ramar, A Basheer, L. Senthilkumar, I Malaichamy
      Microchemical Journal 158, 105253 (2020)

65. H, OH and COOH functionalized magnesium phthalocyanine as a catalyst for oxygen reduction ...
      T Thangaraj, A Agnes Lincy, A Basheer, S Ramesh, L. Senthilkumar 
      International Journal of Hydrogen Energy 45 (15), 8540-8548 (2020)

64. Cobalt phthalocyanine is a suitable scaffold for lithium polysulfide (Li2Sn n= 2–8)
      M Cheviri, L. Senthilkumar 
      Chemical Physics Letters 739, 136942 (2020)

63. ZnO and TiO2 clusters as catalyst in the addition and abstraction reaction of acrylic acid with the OH radical
      Basheer Aazaad, L. Senthilkumar 
      International Journal of Chemical Kinetics 52, 3-15(2020)

62. Adsorption and sensing properties of non-planar π surfaces towards high energy molecules...
      L. Senthilkumar, Agnes Lincy Arokiyanathan Vidhyashree Ramasamy
      Journal of Physics and Chemistry of Solids 138, 109198 (2020)

2019-2003

61. 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

     Agnes LincyArokiyanathan, L. Senthilkumar

      Polyhedron,114244, (2019).

60. C–H···O interaction between cation and anion in amino acid-based ionic liquids—A DFT study in gas and solvent phase
      Shyama Muraledharan, L. Senthilkumar
      Structural Chemistry 30, 185-194 (2019)

59. Impact of Functional Groups Substitution on the Molecular Properties of Magnesium and Scandium Phthalocyanines
      Agnes Lincy. A, L. Senthilkumar
      Inorganica Chimica Acta 483, 203-210, (2018)

58. OH initiated oxidation mechanism of monoterpene (linalool) – A first comprehensive theoretical study
      Basheer Aazaad , L. Senthilkumar,
      Atmospheric Environment 189, 235-243 (2018)

57. The first-principles study of CoSb2O4 and its electrochemical properties for supercapacitors
      Amirthalingam Shanmugavani, Murugan Lalitha, Rajeesh Kumar Narayanan Kutty, Leonid Vasylechko, Yun Sung Lee,
      L. Senthilkumar, Ramakrishnan Kalai Selvan
      Electrochimca Acta 283, 949-958 (2018)

56. An Experimental and Theoretical Study on the Kinetics of the Reaction between 4-Hydroxy-3-Hexanone
      H3CH2C(O)CH(OH)CH2CH3...

      Gisèle El Dib, Basheer Aazaad , L. Senthilkumar, Hélène Laversin, Estelle Roth, Abdelkhaleq Chakir
      International Journal of Chemical Kinetics 50: 556–567 (2018)

55. Theoretical Study on the Interaction of CO2 and H2O molecules with Metal doped-Fluorinated Phthalocyanines
      Agnes Lincy. A, L. Senthilkumar
      New Journal of Chemistry 42, 3465-3472 (2018)

54. Reaction of Pentanol isomers with OH radical – A theoretical perspective
      B. Aazaad, L. Senthilkumar
      Molecular Physics 119, 6, 1153-1165 (2018)

53. Gas adsorption efficacy of graphene sheets functionalised with carboxyl, hydroxyl and epoxy groups ...
      Murugan Lalitha, L. Senthilkumar
      Phys. Chem. Chem. Phys. 19, 30895-30913 (2017)

52. Molecular Properties of Metal Difluorides and their Interaction with CO2, H2O molecules - A DFT Investigation
      Agnes Lincy. A , L. Senthilkumar
      Journal of Molecular Modeling 23: 345 (2017)

51.  Experimental and theoretical investigations of the kinetics and mechanism of ...
      L. Aslan, A. Mano Priya, C. Sleiman, M.N. Zeineddine, P. Coddeville, C. Fittschen4, B.Ballesteros, A. Canosa,
      L. Senthilkumar, G. El Dib, A. Tomas
      Atmospheric Environment 166, 315-326 (2017)

50.  Facile hydrothermal synthesis and First principle computational studies of NiSb2O4 and its electrochemical properties ...
      A.Shanmugavani, M. Lalitha, S. Yuvaraj, L. Vasylechko, L. Senthilkumar, R. K.Selvan 
      Chemistry Select 23 ,6823-6832 (2017)

49. DFT study on abstraction reaction mechanism of oh radical with 2-methoxyphenol 
      A.Manopriya, L. Senthilkumar
      Journal of Physical Organic Chemistry 30, e3713 (2017)

48.  Interface energetics of [Emim]+[X]− and [Bmim]+[X]− (X = BF4, Cl, PF6, TfO, Tf2N) based ionic liquids on graphene,...
      M. Lalitha, L. Senthilkumar
      Journal of Molecular Liquids 236 ,124-134 (2017)

47. Adsorption behaviour of reduced graphene oxide towards cationic and anionic dyes: Co-action of ...
      C.R.Minitha, M.Lalitha, Y.L. Jeyachandran, L. Senthilkumar, R.T. Rajendra Kumar
      Materials Chemistry and Physics 194 ,243-252 (2017)

46. Elucidation of Binding Mechanism of Photodynamic Therapeutic Agent Toluidine Blue O with Chicken Egg...
      K.Shanmugaraj, P.Umadevi, L. Senthilkumar, M.Ilanchelian
      Photochemistry and Photobiology 93 ,1043-1056 (2017)

45. Atmospheric fate of diketones and OH radical–kinetics, reaction force, ETS-NOCV analysis
      A.Mano Priya, L. Senthilkumar
      Molecular Physics 115, 839-859 (2017)

44. Reaction of NO3 radical with benzyl alcohol - A DFT study 
      Basheer Aazaad, L. Senthilkumar
      Computational and Theoretical Chemistry 1102, 51-59 (2017)

43. Edge functionalised & Li-intercalated 555-777 defective bilayer graphene for the adsorption of CO2 and H2O
      M. Lalitha, L. Senthilkumar, Suresh K. Bhatia
      Applied Surface Science 400, 375-390 (2017)

42.  Improved Lithium adsorption in Boron and Nitrogen-substituted Graphene derivatives
      M. Lalitha, S.Selva Mahadevan, L. Senthilkumar
      Journal of Material Science 52, 815 (2017)

41.  Influence of dopants Cu, Ga, In, Hg on the electronic structure of CdnSn (n = 6, 15) clusters – a DFT study
      P. Ganesan and L. Senthilkumar
      RSC Advances 6, 93056-93067 (2016)

40. Interaction between Arginine conformers and Hofmeister Halide anions
      P. Umadevi and L. Senthilkumar
      Computational and Theoretical Chemistry 1095, 93-103 (2016)

39.  First Experimental and Theoretical Kinetic Study of the Reaction of 4-Hydroxy-4- methyl 2-pentanone as a Function...
      A.Mano Priya, L. Senthilkumar, C Abdelkhaleq, ED Gisèle
      International Journal of chemical Kinetics 48, 584-600 (2016)

38. Addition and abstraction reaction mechnanism of 2,4,5 Trimethylphenol with OH radical - A First Principle study
      Basheer Azaad, A.Mano Priya, L. Senthilkumar
      Computational and Theoretical Chemistry 1092, 90-107 (2016)

37. Impact of heterogeneous passivation of trimethylphosphine oxide and di- methylphospine oxide surface ligands ...
      P. Ganesan, L. Senthilkumar
      Physica E: Low-dimensional Systems and Nanostructures 83, 284-296 (2016)

36. Metal interacted Histidine Dimer- An ETS-NOCV and XANES Study
      P Umadevi, L. Senthilkumar
      RSC Advances 6, 38919-38930 (2016)

35. Calcium Decorated and Doped Phosphorene for Gas Adsorption
      M. Lalitha, N.Yuvarani, L. Senthilkumar 
      Applied Surface Science 377, 311-323 (2016)

34. Hydrogen bonds in Zif268 proteins – a theoretical perspective 
      P Umadevi, L. Senthilkumar
      Journal of Biomolecular Structure and Dynamics 34, 1607-1624 (2016)

33. Effect of alkyl chain on the NLO property of nonylphenol isomers: a DFT study 
      V Umadevi, P Umadevi, N Santhanamoorthi, L. Senthilkumar
      Monatshefte für Chemie 146, 1983-1994 (2015)

32. Multi walled carbon nanotube oxygen sensor: Enhanced oxygen sensitivity at roo temperature and mechanism of
      sensing

      Raja Vel, M. Lalitha, J.K.Radhakrishnan, L. Senthilkumar, R.T. Rajendra Kumar
      ACS Applied Materials & Interfaces 43, 23857–23865 (2015)

31. Defect-mediated reduction in barrier for helium tunneling through functionalized graphene nanopores
       M. Lalitha, L. Senthilkumar, Suresh K Bhatia
      The Journal of Physical Chemistry C 36, 20940–20948 (2015)

30. The influence of interfaces and intra-band transitions on the band gap of CdS/HgS and GaN/X (X= InN, In0.33Ga0.67N) ...
      P Ganesan, L. Senthilkumar
      Physica E: Low-dimensional Systems and Nanostructures 74, 204–212 (2015)

29. DFT study on the tautomerism of organic linker 1H- Imidazole-4,5-Tetrazole (HIT)
      V. Umadevi, A. Mano Priya, L. Senthilkumar
      Computational and Theoretical Chemistry 1068, 149 (2015)

28. Encapsulation of fluroethanols in pristine and stone-wales defect boronnitride nanotube- A DFT Study
      P Umadevi, T Aiswarya, L. Senthilkumar
      Applied Surface Science 345, 369-378 (2015)

27.  Reaction of OH radical and ozone with methyl salicylate – a DFT study
      A. Mano Priya and L. Senthilkumar
      Journal of Physical Organic Chemistry 28, 542–553 (2015)

26.  An experimental and theoretical study of the kinetics of the reaction between 3- hydroxy-3-methyl-2-butanone ...
      A. Mano Priya, Gisèle El Dib, L. Senthilkumar, Chantal Sleiman, Alexandre Tomas, André Canosa, Abdelkhaleq Chakir
      RSC Advances 5, 26559-26568 (2015)

25. DFT study on X−.(H2O)n=1-10 (X=OH, NO2, NO3, CO3) anionic water Cluster
      M.Lalitha, L. Senthilkumar
      Journal of Molecular Graphics and Modelling 54, 148-163 (2014)

24. Influence of metal ions (Zn2+, Cu2+, Ca2+, Mg2+ and Na+) on the water coordinated neutral and zwitterionic...
      P. Umadevi, L. Senthilkumar
      RSC Advances 4, 49040-49052 (2014)

23. Understanding Molecular properties of halogenated cyclohexane- A DFT study
      V. Umadevi, N. Santhanamoorthi , L. Senthilkumar
      Computational and Theoretical Chemistry 1049, 55-61 (2014)

22. Influence of in-plane Stone-Thrower-Wales defects and edge functionalisation on the adsorption of CO2 and H2O...
      M. Lalitha, L. Senthilkumar, Suresh K. Bhatia
      RSC Advances 4, 39576-39587 (2014)

21. Degradation of methyl salicylate through Cl initiated atmospheric oxidation – theoretical study
      A.Mano Priya, L. Senthilkumar
      RSC Advances 4, 23464-23475 (2014)

20. Structure and NLO properties of halogen (F, Cl) substituted formic acid dimers.
      P. Umadevi, L. Senthilkumar, M.Gayathri, P. Kolandaivel
      Spectrochimica Acta Part A 132, 821-832 (2014)

19. Theoretical studies on interaction of  anticancer drugs (dacarbazine, procarbazine and triethylenemelamine)...
      R. Shankar, R. Radhika, D. Thangamani, L. Senthilkumar, P. Kolandaivel
      Molecular Simulation 41, 633-652 (2015)

18. Photoactive amorphous molecular materials based on bisquinolinediamines and their synthesis...
      Pradip K. Bhowmik, Alexi K. Nedeltchev, Haesook Han, Tae Soo Jo, Jung Jae Koh, L. Senthilkumar, P.Umadevi
      Journal of Photochemistry and Photobiology A: Chemistry 283, 45-55 (2014)

17. Hydrogen-bonded complexes of serotonin with methanol and ethanol: a DFT study
       A.Mano Priya, L. Senthilkumar, P. Kolandaivel
      Structural Chemistry 25, 139-157 (2014)

16. Hydrogen bond interactions in hydrated 6-selenoguanine tautomers: A theoretical study.
      M. Karthika, L. Senthilkumar, R. Kanakaraju
      Structural Chemistry 25, 197-213 (2014)

15. Density functional theory investigation of cocaine water complexes. 
      L. Senthilkumar, P. Umadevi, K.N. Sweety Nithya, P. Kolandaivel
      Journal of Molecular Modelling 3411-342519 (2013)

14.  Theoretical investigations on the hydrogen bonding of nitrile isomers with H2O, HF, NH3 and H2S.
      V. Umadevi, L. Senthilkumar, P. Kolandaivel
      Molecular Simulation 39, 908-921 (2013)

13. Spectroscopic investigations and hydrogen bond interactions of 8-aza analogues of xanthine, theophylline and caffeine...
      M. Karthika, R. Kanakaraju, L. Senthilkumar
      Journal of Molecular Modeling 19, 1835-1851 (2013)

12. The Study Of Performance of DFT functional for Van der Waals interactions
      P. Kolandaivel, D. Uma maheshwari, L. Senthilkumar
      Computational and Theoretical Chemistry 1004, 55-60 (2013)

11.  A Theoretical study on coordination and bind properties of glutathione with transition metal cations (Cd2+, Hg2+,Zn2+)
      R. Shankar, P. Kolandaivel, L. Senthilkumar
      Inorganica Chimca Acta 387, 125-136 (2012)

10.  Theoretical investigations on hydrated 6,8-dithioguanine tautomers
      M. Karthika, L. Senthilkumar R. Kanakaraju
      Structural Chemistry 23, 1203-1218 (2012)

09. Theoretical studies on hydrogen bonding in Caffeine- Theophylline Complexes
      M. Karthika, L. Senthilkumar, R.Kanakaraju
      Computational and Theoretical Chemistry 979, 54-63 (2012)

08. Hydrogen –Bonded Complexes of Nicotine with simple Alcohols. 
      L. Senthilkumar, Tapan K. Ghanty, P. Kolandaivel and Swapan K. Ghosh 
      International Journal of Quantum chemistry 112, 2787-2793 (2012)

07. Interaction studies of Cysteine with Li+, Na+, K+, Be2+, Mg2+ and Ca2+ metal cation complexes
      R. Shankar, P. Kolandaivel, L. Senthilkumar
      Journal of Physical Organic Chemistry 24, 553–567 (2011)

06. Importance of hydrogen bonding for second harmonic generation effect: Xray diffraction and DFT study ...
      P. Hemalatha, V. Veeravazhuthi, D. Velmurugan, L. Senthilkumar, J.Mallika, D. Mangalaraj
      Journal of Physics and Chemistry of Solids 70, 322-325 (2009)

05. Hydrogen bonding in substituted Formic acid dimers
      L. Senthilkumar, Tapan. K. Ghanty, Swapan. K. Ghosh and P.Kolandaivel
      Journal Physical Chemistry A 110, 12623-12628 (2006)

04. Molecular interaction study of Formohydroxamic acid (FHA) with Water
      L. Senthilkumar, P. Kolandaivel
      Journal Molecular Structure 791, 149-157 (2006)

03. Electron density and energy decomposition analysis in Hydrogen bonded complexes of Azabenzene with water ...
      L. Senthilkumar, Tapan. K. Ghanty, Swapan. K. Ghosh, P.Kolandaivel
      Journal of Physical Chemistry A 109, 7575-7582 (2005)

02. Study of Effective hardness and condensed Fukui functions using AIM, Ab initio and DFTmethods.
      L. Senthilkumar, P. Kolandaivel
      Molecular Physics 103, 547-556 (2005)

01. Post Hartree-Fock and density functional theory studies on tautomerism of 6- thioxanthine in gas phase and in solution.
      L. Senthilkumar, P. Kolandaivel
      Journal of Molecular Structure (Theochem) 638, 69-78 (2003)

 

 
 
 
 
 

 

TEACHING

Dr. L. Senthilkumar
Professor
Research Area
  • Energy Storage Materials
  • Gas Adsorption and Separation
  • Atmospheric Chemical Reaction
  • Fuel Cell

0422-2428443

9443702753

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

PROJECTS

Dr. L. Senthilkumar
Professor
Research Area
  • Energy Storage Materials
  • Gas Adsorption and Separation
  • Atmospheric Chemical Reaction
  • Fuel Cell

0422-2428443

9443702753

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Funded Projects

National Level


1. DST - SERB


Title of the project : Theoretical Investigations on the pure and metallated Protein-DNA interactions

Funding Agency : Department of Science and Technology – Science and Engineering Research Board

Role: Principal Investigator

Amount : Rs. 8.13 Lakhs

Duration : 2012-2016


2. DST-SERB


Title of the project : Investigations on integrated system of Fluorinated-Graphene+ Amino Acid-based ionic Liquids for CO2 capture

Funding Agency : Department of Science and Technology – Science and Engineering Research Board

Role: Principal Investigator

Amount : Rs. 35.56 Lakhs

Duration : 2017-2020


3. DST-SERB


Title of the project : Metal Organic functionalised 2D MoS2, WS4 based electronic nose towards selective detection of disease related Volatile Organic Compounds

Funding Agency : Department of Science and Technology – Science and Engineering Research Board

Role: Co - Principal Investigator

Amount : Rs. 39.85 Lakhs

Duration : 2018-2021


1. DST-SERB


Title of the project : Investigation on the Reduction of Polysulfide Shuttling Effect Using Electrospun Polymer Composite Membrane Separators for High-Performance Li- S batteries

Funding Agency : Department of Science and Technology – Science and Engineering Research Board

Role: Co - Principal Investigator

Amount : Rs. 37.42 Lakhs

Duration : 2019-2022


2. DST-SERB


Title of the project : "2-Dimensional Materials for Covid-19 Breath Analyzer- A DFT Study"

Funding Agency : Department of Science and Technology – Science and Engineering Research Board

Role:  Principal Investigator

Amount : Rs. 29.53 Lakhs

Duration : 2022-2025

 
Department Level Projects

 

Consultancy Projects

 

 

RESEARCH GUIDANCE

Dr. L. Senthilkumar
Professor
Research Area
  • Energy Storage Materials
  • Gas Adsorption and Separation
  • Atmospheric Chemical Reaction
  • Fuel Cell

0422-2428443

9443702753

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Ongoing

Dr.D.S.Kothari Postdoctoral fellowship scheme

 Dr.K.Premalatha

Completed

Title

Name

 

Ongoing-05

Surya N S

Karthiga M

Kausalya A

Nandhini Panjulingam 

Sangeetha T

Completed-10

Thiruppathiraja T

Title of the thesis:

INVESTIGATION ON THE ORR MECHANISM OF FUNCTIONALIZED/HETEROATOM-DOPED CARBON-BASED ELECTROCATALYSTS FOR FUEL CELL  APPLICATIONS - A DFT STUDY

Shyama Muraledharan K P

Title of the thesis:

THEORETICAL STUDIES ON MOLECULAR PROPERTIES OF AMINO ACID BASED IONIC LIQUIDS

Meera C

Title of the thesis:

MOLECULAR PROPERTIES AND ADSORPTION OF LITHIUM POLYSULFIDES - A DFT STUDY 

A. Agnes Lincy
Title of the thesis: DENSITY FUNCTIONAL THEORY STUDY ON MOLECULAR AND GAS ADSORPTION PROPERTIES OF FUNCTIONALIZED METAL PHTHALOCYANINES
Year of award: 2019

B. Aazaad
Title of the thesis: REACTION MECHANISM AND KINETICS OF OXYGENATED VOCs WITH ATMOSPHERIC RADICALS-A QUANTUM CHEMICAL STUDY
Year of award: 2018

M. Lalitha
Title of the thesis: THE ADSORPTION PROPERTIES OF GRAPHENE BASED NANOSHEETS:A DFT STUDY
Year of award: 2016

P. Ganesan
Title of the thesis: THEORETICAL STUDY ON THE ELECRONIUC PROPERTIES OF CADMIUM BASED LOW -DIMENSIONAL STRUCTURES
Year of award: 2016

A. Mano Priya
Title of the thesis: UNSDERSTANDING THE REACTION MECHANISM OF VOLATILE ORGANIC COMPOUNDS USING THEORETICAL AND EXPERIMENTAL METHODS
Year of award: 2016

P. Umadevi
Title of the thesis: DENSITY FUNCTIONAL THEORY AND MOLECULAR DYNAMICS STUDY ON AMINO ACIDS PRESENT IN TRANSCRIPTIONAL PROTEINS
Year of award: 2016

V. Umadevi
Title of the thesis: COMPUTATIONAL STUDY ON MOLECULAR PROPERTIES OF ASSORTED ORGANIC MOELCULES
Year of award: 2015

 

Ongoing

 

Completed-19

Keerthanan R

Title of the thesis: 

QUANTUM TUNNELING SEPARATION OF CO2/C2H2 GAS MOLECULES USING COVALENT ORGANIC FRAMEWORK

T. Thiruppathiraja
Title of the thesis: HYDOXYL FUNCTIONALIZED MAGNESIUM PHTHALOCYNINE (MgPcOH) AS CATALYSTR FOR OXYGEN REDUCTION REACTION (ORR)- A DFT STUDY
Year of award: 2018

R. Silviya
Title of the thesis: THERMODYNAMICS OF OXYGEN REDUCTION REACTION (ORR) USING MAGNESIUM PTHALOCYNAINE(MgPc) AS CATALYST- A DFT STUDY
Year of award: 2018

V. R. Anupriya
Title of the thesis: INTERACTION OF NON-AQUEOUS CISPLATIN WITH COOH/OH FUNCTIONALISED REDUCED GRAPHENE OXIDE
Year of award: 2017

G. R. Vidhyashree
Title of the thesis: THEORETICAL STYUDY ON ADSORPTIO PROPERTIES OF EXPLOSIVE MOLECULES ON NON-PLANAR π SURFACES
Year of award: 2016

N. Yuvarani
Title of the thesis: CALCIUM DECORATED AND DOPED PHOSPORENE FOR GAS ADSORPTION
Year of award: 2015

T. Aiswarya
Title of the thesis: ENCAPSULATION OF FLUOROETHANOLS INSIDE BORON NITRIDE NANOTUBES-A DFT STUDY
Year of award: 2014

B. Aazaad
Title of the thesis: QM/MM STUDIES ON THE MOLECULAR PROPERTIES OF Zif268 PROTEIN
Year of award: 2013

Sasikala Vekatachalam
Title of the thesis: SPIN-DEPENDENT TUNNELLNG AND POLARISATION IN ZnXSe(X=Mn,Be) NANOSTRUCTURES
Year of award: 2013

S. Leelavathi
Title of the thesis: THEORETICAL STUDY ON IMIDAZOLIUM BASED IONIC LIQUIDS IN GAS AND LIQUID PHASE
Year of award: 2012

K. Vanitha
Title of the thesis: STUDY ON THE CURRENT-VOLTAGE (I-V) CHARACTERISTICS OF GaAs/InGaAs/AlGaAs/GaAs DOUBLE BARRIER HETEROSTRUCTURE USING TRANSFER MATRIX METHOD
Year of award: 2012

N. Ramyadevi
Title of the thesis: INTERACTION OF SCHIFF BASE WITH ALUMINIUM CLUSTERS Aln (n=1-3) A DENSITY FUNCTIONAL THEORY STUDY
Year of award: 2012

V. Saranyaa
Title of the thesis: DENSITY FUINCTIONAL THEORY STUDY ON NUCLEOPHILE SUBSTITUTED TRINITROLUENE MOLECULE
Year of award: 2011

M. Allimuthu
Title of the thesis: THEORETICAL STUDY ON THE REACTION MECHANISM OF FORMALDOXIME IN INTERSTELLAR SPACE
Year of award: 2011

A. Mano Priya
Title of the thesis: HYDROGEN BONDED COMPLEXES OF SEROTONIN WITH METHANOL AND ETHANOL
Year of award: 2011

T. Poongodi
Title of the thesis: THEORETICAL STUDY OF BAND GAP IN GaN/InN/GaN QUANTUM DOT QUANTUM WELL
Year of award: 2011

K. N. Sweety Nitya
Title of the thesis: DENSITY FUNCTIONAL INVESTIGATION  OF COCAINE-WATER COMPLEXES
Year of award: 2010

M. Gayathri
Title of the thesis: AB INITIO MP2 AND DFT STUDY OF HALOGEN SUBSTITUTED FORMIC ACID DIMERS
Year of award: 2010

D. Uma Maheswari
Title of the thesis: STUDIES OF VAN DER WAALS COMPLEXES USING THE DIFFERENT FUNCTIONALS OF DFT
Year of award: 2010

 

Ongoing

 

Completed-25

Swetha R

Title of the thesis: FIRST PRINCIPLES STUDY ON ADSORPTION OF NON-POLAR GAS MOLECULES ON MOLYBDENUM DISULFIDE MONOLAYER Year of award: 2021

Senthan P 

Title of the thesis: N-SUBSTITUTED AND FLUORINE FUNCTIONALIZED TRIANGULENE AS A CATALYST FOR OXYGEN REDUCTION REACTION (ORR) -A DFT STUDY

Year of award: 2021


N. Poornima
Title of the thesis: STUDY ON TRANSMISSION OF 4He IN COVALENT ORGANIC FRAMEWORK
Year of award: 2019

Aysha Naurein
Title of the thesis: STUDY OF SPIN TRANSFER TORQUE INONE AND TWO DIMENSIONAL SYSTEM
Year of award: 2019

T. Pradeep
Title of the thesis: STUDY ON THE TRANSMISSION OF 3He ISOTOPE THROUGH THE COVALENT ORGANIC FRAMEWORK
Year of award: 2019

R. K. Maneesha
Title of the thesis: EFFECT OF TEMPERATURE AND ELECTRIC FIELD ON THE CHEMICAL PROPERTIES OF AROMATIC AMINO ACID BASED IONIC LIQUIDS USING DENSITY FUNCTIONAL THEORY
Year of award: 2019

Sharon Xavi
Title of the thesis: ADSORPTION OF WATER MOLECULES ON FLUORINATED GRAPHENE SHEET-A DFT STUDY
Year of award: 2019

P. Nandhini
Title of the thesis: ADSORPTION PROPERTIES OF SMALL LITHIUM CLUSTERS ON DEFECT (STONE-WALES) GRAPHEN SHEET-A DFT STUDY
Year of award: 2018

S. Rajkumar
Title of the thesis: REACTION MECHANISM OF METHYLAMINE (CH2NH2+) WITH ANIONS (CN-OH-)-A DFT STUDY
Year of award: 2018

B. Aishwarya
Title of the thesis: ADSORPTION CHARACTERISTICS OF LITHIUM POLYSULFIDES Li2Sx (x=2 to 8) ON 2D SURFACES
Year of award: 2017

R. Vedanayagi
Title of the thesis: ELECTRONIC PROPERTIES OF CYSTEINE AND METHIONINE PASSIVATED ZnXSX (x=6,9) CLUSTERS- A DFT STUDY
Year of award: 2017

T. Karthika
Title of the thesis: ADSORPTION OF [Bmim]+[TfO]- IONIC LIQUID ON GRAPHYNE AND GRAPHDIYNE SHEETS-A DFT STUDY
Year of award: 2016

R. K. Durga
Title of the thesis: DFT STUDY ON ELCTRONIC PROPERTIES OF DOPED Cd6S6 CLUSTERS
Year of award: 2016

G. R. Vidhyshree
Title of the thesis: Π BACK DONATION IN TRANSITION METAL INTERACTED GRAPHENE-A THEORETICAL INSIGHT
Year of award: 2015

S. Selva Mahadevan
Title of the thesis: DFT STUDY ON THE LITHIATION OF GRAPHENE DERIVATIVES
Year of award: 2015

T. Sivaranjani
Title of the thesis: ANALYTICAL SOLUTION TO ONE DIMENSIONAL SCHRODINGER EQUATION WITH RYDDBERG POTRENTIAL FOR SOME DIATOMIC MOLECULES
Year of award: 2013

P. Parthiban
Title of the thesis: SHALLOW DONOR BINDING ENERGY IN PbCdSe SPHERICAL QUANTUM DOT QUANTUM WELL
Year of award: 2013

V. Sasikala
Title of the thesis: CONSTRUCTION OF WAVEFUNCTION FOR DIATOMIC MOLECULES USING HIGHER ORDER ANHARMONIC OSCILLATOR
Year of award: 2012

R. Hariprasad
Title of the thesis: THEORETICAL STUDIES ON THE RAYLEIGH SCATTERING AND POLARISABILITY IN HALOGENATED FORMIC ACID DIMERS
Year of award: 2012

K. Chitra
Title of the thesis: DENSITY FUNCTIONAL THEORY STUDY ON TRIAZOL WATER COMPLEXES
Year of award: 2012

G. Mahalakshmi
Title of the thesis: DENSITY FUNCTIONAL THEORY STUDY ON TRIAZOL MOLECULE IN AQUEOUS PHASE
Year of award: 2012

S. Sudhanthiramani
Title of the thesis: BAND-GAP DETERMINATION OF GaN/InN CORE/SHELL QUANTUM DOT QUANTUM WELL USING EFFECTIVE MASS APPROXIMATION
Year of award: 2011

N. Poongodi
Title of the thesis: ENERGY DECOMPOSITION ANALYSIS OF VAN DER WAALS COMPLEXES
Year of award: 2011

M. Rajesh
Title of the thesis: ENERGY DECOMPOSITION ANALYSIS ON HYDROGEN BONDED COMPLEXES IN GAS AND AQUEOUS MEDIUM
Year of award: 2011

P. Moorthy
Title of the thesis: IMPEDENCE SPECTROSCOPY STUDY AND THERMAL CYCLING EFFECTS OF THERMAL BARRIER COATING OF YTTRIA STABILISED ZIRCONIA COATED ON 9Cr-1-Mo STEEL
Year of award: 2008

INSTITUTIONAL RESPONSIBILITIES

Dr. L. Senthilkumar
Professor
Research Area
  • Energy Storage Materials
  • Gas Adsorption and Separation
  • Atmospheric Chemical Reaction
  • Fuel Cell

0422-2428443

9443702753

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

ADMINISTRATIVE (BHARATHIAR UNIVERSITY)

Additional Controller of Examination
Period: August 2018 to Till date
Nature of Responsibility: 

Deputy Coordinator: UGC-SAP Program
Period: 2015 to Till date
Nature of Responsibility: 

Member, RUSA
Period: June 2016 to January 2018
Nature of Responsibility:

Member, Harassment Complaint Cell
Period: July 2018
Nature of Responsibility:

ALUMINI REFLECTIONS

Dr. L. Senthilkumar
Professor
Research Area
  • Energy Storage Materials
  • Gas Adsorption and Separation
  • Atmospheric Chemical Reaction
  • Fuel Cell

0422-2428443

9443702753

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Awards
  1. Travel award for oral presentation in the ACS Chemistry Symposium, held at USA during August
    22 - 23, 2017 supported by DST
  2. INSA Visiting Fellowship in 2015
  3. Travel award for poster presentation in the conference on Advanced Methods and Applications in
    Quantum Chemistry (AMAQ2012), held at Germany during Marsh 26 - 30, 2012, supported by DST
  4. Travel award for poster presentation in the conference on Molecular aspects of cell biology:
    A perspective from Computational Physics, held at Italy during October 11 - 15, 2010,
    supported by ICTP
  5. TNSCST Research Fellowship in 2003
Membership

Academic Bodies

Member
Member: Academic Council, Sri GVG Visalakshi College for Women
Period:

AWARDS & MEMBERSHIPS

Dr. L. Senthilkumar
Professor
Research Area
  • Energy Storage Materials
  • Gas Adsorption and Separation
  • Atmospheric Chemical Reaction
  • Fuel Cell

0422-2428443

9443702753

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Awards
  1. Travel award for oral presentation in the ACS Chemistry Symposium, held at USA during August
    22 - 23, 2017 supported by DST
  2. INSA Visiting Fellowship in 2015
  3. Travel award for poster presentation in the conference on Advanced Methods and Applications in
    Quantum Chemistry (AMAQ2012), held at Germany during Marsh 26 - 30, 2012, supported by DST
  4. Travel award for poster presentation in the conference on Molecular aspects of cell biology:
    A perspective from Computational Physics, held at Italy during October 11 - 15, 2010,
    supported by ICTP
  5. TNSCST Research Fellowship in 2003
Membership

Academic Bodies

Member
Member: Academic Council, Sri GVG Visalakshi College for Women
Period:

VISITS / COLLABORATIONS / OTHERS

Dr. L. Senthilkumar
Professor
Research Area
  • Energy Storage Materials
  • Gas Adsorption and Separation
  • Atmospheric Chemical Reaction
  • Fuel Cell

0422-2428443

9443702753

ACADEMIC IDENTITY Scopus   ORCID   Google Scholar   Publons   Vidwan / IRINS

Visits

Country Visited  : France
Duration of Visit : October 2015 
Purpose of Visit : Visiting fellow, Scientific stay at University of Rennes 1

Country Visited  : USA
Duration of Visit : May-June 2015
Purpose of Visit : Visiting Scientist at Pacific Northwest National Laboratory

Country Visited  : Australia
Duration of Visit : June2013-June 2014
Purpose of Visit : Visiting Academic at INSA Visiting Fellowship Award in to University of
                              Queensland Brisbane

Collaborators

 

Others