Reverse Chronological Order

2021

66. Epigenetically modified nucleobases (5hmc, 5fc, and 5caC) interaction with Boron andNitrogen doped
      porous graphene (B/N-pGr) as promising materials for biosensingapplication: A Density Functional
      Theory calculations,
      S.Vinnarasi R.Akilan,R. Shankar
      Environmental Research 197 (2021)

65. Effect of doping on the opto-electronic properties of hollow spheroid ZnO quantum dots: A theoretical study
      S.Gopalakrishnan, R.Shankar, P. Kolandaivel
      Materials Science and Engineering: B 270 (2021)

64. ZnS quantum dots and Bi metals embedded with two dimensional β-Bi2O4 nanosheets for efficient
      UV-visible light driven photocatalysis
      G.Palanisamy, K.Bhuvaneswari, T.Pazhanivel, R.Shankar, Khadijah M.Katubi, N. Alsaiari, M.Ouladsmane
      Materials Research Bulletin 142 (2021)

63. Polyyne-metal complexes for use in molecular wire applications: a dft insight, AbhayRamBalakrishnan
      R.Shankar, S.Vijayakumar
      Computational and Theoretical Chemistry 113328 (2021)

62. Tuning the reactivity of tri-s-triazine, trinitro-tri-s-triazine and ternary tri-s-triazine graphitic C3N4 quantum
      dots through H-functionalized and B-doped complexes: A density functional study
      D.Ravichandran, R.Akilan, S.Vinnarasi, R. Shankar, S.Manickam
      Chemosphere 272 (2021)

61. A comprehensive experimental and computational study of highly efficient organic NLO crystal:
      Anilinium-L-Tartrate
      N. Sudha, R. Mathammal, R. Shankar, G. Sharon Benita
      Optics and Laser Technology 137 (2021)

60. Kinetics and degradation mechanism of atmospheric isoprene (2-methyl-1, 3-butadiene (C5H8)) with
      chlorine radical and its derivatives-A theoretical study
      S.Mohanapriya ,R.Akilan, R. Shankar
      International journal of Quantum Chemistry 121 (2021)

59. Kinetics and degradation of camphene with OH radicals and its subsequent fate under theatmospheric O2
      and NO radicals - A theoretical study
      S.Mohanapriya, S.Vinnarasi, J. Theerthagiri, S. Vijayakumar, T. Pazhanivel, R. Shankar
      Chemosphere 267 (2021)

58. Functionalized oligoynes: comparison of theoretical parameters with experimental single molecule
      conductance
      AbhayRamBalakrishnan, R. Shankar, S.Vijayakumar
      Structural Chemistry 1 (2021)

57. Enhancing thermoelectric performance of band structure engineered GeSe1-xTex alloys
      D.Sidharth, AS.AlagarNedunchezhian, R.Akilan, A. Srivastava, B.Srinivasan, P. Immanuel, R.Rajkumar,
      N.Yalini Devi, M.Arivanandhan, Chia-Jyi Liu, G.Anbalagan, R. Shankar, R.Jayavel
      Sustainable Energy & Fuels 5 (2021)

56. Adsorption of H2 molecules on B/N-doped defected graphene sheets—a DFT study
      R. Akilan , S. Vinnarasi, S. Mohanapriya and R. Shankar
      Structural Chemistry 21 (2021)

2020

55. Adsorption of H2 and Co2 gas molecules on li/na decorated si2bn nano-sheet for energy harvesting
      applications–a density functional study
      R.Akilan, D.Ravichandran, S.Vinnarasi, R. Shankar
      Materials Letters 279 (2020)

54. Structural and electronic properties of graphene and its derivatives physisorbed by ionic liquids
      VS. Anithaa, R. Shankar, S.Vijayakumar
      Diamond and Related Materials 109 (2020)

53. Exploring the synergistic effect of NixSn2xS4x thiospinel with MWCNTs for enhancedperformance in
      dye-sensitized solar cells, the hydrogen evolution reaction, andsupercapacitors
      T.Saravanakumar, T.Selvaraju, KB.Bhojanaa, M. Ramesh, A.Pandikumar, R.Akilan, R.Shankar
      Dalton Transactions 49 (2020)

52. Exploring two-dimensional graphene and boron-nitride as potential nanocarriers for cytarabine and
      clofarabine anti-cancer drugs
      S. Vinnarasi, R.Akilan, R.Shankar
      Computational Biology and Chemistry 88 (2020)

51. The hazardous effects of the environmental toxic gases on amyloid beta-peptide aggregation: A theoretical
      perspective
      V. Saranya, P.Violet Mary, S.Vijayakumar, R.Shankar
      263 (2020)

50. In silico studies of the inhibition mechanism of dengue with papain
      V.Saranya, R.Radhika, R. Shankar, S.Vijayakumar
      Journal of Biomolecular Structure and Dynamics 1 (2020)

49. Exploring the nature of interaction and stability between dna/rna base pairs and defective & defect-dopant
      graphene sheets. a possible insights on dna/rna sequencing
      S. Vinnarasi, R.Akilan, ,V.Saranya, R.Shankar
      International Journals of Biological Macromolecules 146 (2020)

48. Synthesis of self-assembled micro/nano structured manganese carbonate for high performance, long
      lifespan asymmetric supercapacitors and investigation of atomic-levelintercalation properties of
      OH- ions via first principle calculation.
      M. Karuppaiah, R. Akilan, S Asaithambi,R. Yuvakkumar,R.Shankar, Y.Hayakawa, PN. Sakthive l, G. Ravi
      Journal of Energy Storage 27 (2020)

47. DFT approach on stability and conductance of nine different polyyne and cumulene molecules
      AR.Balakrishnan, R. Shankar, S.Vijayakumar
      Molecular Physics 118 (2020)

46. A novel phenyl and thiophenedispiroindenoquinoxalinepyrrolidine quinolones induced apoptosis via G1/S
      and G2/M phase cell cycle arrest in MCF-7 Cells
      S. Shyamsivappan, R.Vivek, A. Saravanan,T. Suresh, R. Shankar,P.S .Mohan
      New Journal of Chemistry 44 (2020)

45. Ab initio studies of adsorption of haloarenes on heme group. Rahul Suresh
      R. Shankar, S. Vijayakumar
      Journal of Molecular Modeling 6 (2020)

44. Reconnoitring the nature of interaction and effect of electric field on Pd/Pt/Ni decorated 58-5/55-77 defected
      graphene sheet
      R.Akilan, S.Vinnarasi, R.Shankar
      International Journal of Hydrogen Energy 45 (2020)

2019-2007

43. Mechanistic insights into the inhibition mechanism of cysteine cathepsins by chalcone- based inhibitors-
      A QM cluster model approach
      P.V. Mary, R. Shankar, S. Vijayakumar
      Structural Chemistry 30 (2019)

42. Modelling of Si-B-N sheets and derivatives as a potential sorbent materials for absorption of Li+ ions and
      CO2 gas molecule
      R.Akilan, S.Vinnarasi, S.Vijayakumar, R.Shankar
      ACS Omega 4 (2019)

41. Structural exploration of viral matrix protein 40 interaction with the transition metal ions (Ag+ and Cu2+)
      V.Sarnya, R. Shankar, S. Vijayakumar
      Journal of Biomolecular Structure and Dynamics 37 (2019)

40. Tetranuclearpalladacycles of 3-acetyl-7-methoxy-2 h -chromen-2-one derived schiff bases: efficient catalysts
      for suzuki–miyaura coupling in an aqueous medium
      S. DharaniGiriraj , K. Kalaiarasi, D.Sindhuja, R.Shankar,R. Karvembu, R.Prabhakaran
      Inorganic Chemistry 58 (2019)

39. Theoretical insights into the metal chelating and antimicrobial properties of the chalcone basedSchiff bases
      P.V. Mary, S. Vijayakumar, R. Shankar
      Molecular Simulation 45 (2019)

38. Coumarin based hydrazone as an ICT -based fluorescence chemosensor for the detection of Cu2+ ions and
      the application in HeLa cells
      K.Saravana Mani, R.Rajamanikandan, B.Murugesapandian, R. Shankar, G.Sivaraman, M.Ilanchelian,
      S.P.Rajendran
      SpectrochimicaActa Part A 214 (2019)

37. Insights into structural and inhibitory mechanisms of low pH-induced conformational change of influenza
      HA2 protein: a computational approach
      S. Kannan, R. Shankar, P. Kolandaivel
      Journal of Molecular Modeling 99 (2019)

37. Structural insights into the anti-cancer activity of quercetin on G-tetrad, mixed G-tetrad, and G-quadruplex
      DNA using quantum chemical and molecular dynamics simulations
      S.Vinnarasi, R.Radhika, S.Vijayakumar, R. Shankar
      38 (2019)

36. Inhibition mechanism of cathepsin B bycurcumin molecule: a DFT study
      C Pitchumani Violet Mary, S.Vijayakumar, R. Shankar
      Theoretical Chemistry Accounts 138 (2019)

35. Synthesis and x-ray study of dispiro 8-nitroquinolone analogues and their cytotoxic properties against human
      cervical cancer cells hela
      S. Shyamsivappan, R.Vivek, A. Saravanan,T. Arasakumar, G. Subashini,T. Suresh, R. Shankar,P.S .Mohan
      Med ChemComm 10 (2019)

34. Modeling of 2-D hydrogen-edge capped defected & boron-doped defected graphene sheets for the
      adsorption of CO2, SO2 towards energy harvesting applications
      R.Akilan, M.Malarkodi, S.Vijayakumar, S.Gopalakrishnan, R. Shankar
      Applied Surface Science 463 (2019)

33. Reduced bond length alternation and helical molecular orbitals in Donor and Acceptor substituted linear
      carbon chains
      B. Abhayram, S.Vjayakumar, R. Shankar
      Journal of Theoretical and Computational Chemistry 17 (2018)

32. DFT/TD-DFT study on halogen doping and solvent contributions to the structural and optoelectronic
      properties of poly [3, 6-carbazole] and poly [indolo (3, 2-b)-carbazole]
      S.Gopalakrishnan, S.Vijayakumar, R .Shankar
      Structural Chemistry 29 (2018)

31. A versatile “on-off-on” quinolinepyrazoline hybrid for sequential detection of Cu2+ and S2- ions towards bio
      imaging and tannery effluent monitoring
      G.Subashini, A.Saravanan, S.Shyamsivappan, T.Arasakumar, V. Mahalingam, R.Shankar, P.S.Mohan 
      Inorganic ChemicaActa 483 (2018)

30. D-A-D structured bis-acylhydrazone exhibiting aggregation induced emission, mechanochromic
      luminescence and al(iii) detection
      K. Santhiya, S. Sen, R. Natarajan, R. Shankar, B. Murugesapandian
      Journal of Organic Chemistry 83 (2018)

29. Role of 6-Mercaptopurine in the potential therapeutic targets DNA base pairs and G- quadruplex DNA:
      insights from Quantum chemical and Molecular dynamics simulations
      R.Radhika, R. Shankar, S .Vijayakumar, P.Kolandaivel
      Journal of Bimolecular Structure and Dynamics 36 (2018)

28. DFT/TD-DFT study on the electronic and spectroscopic properties of hollow cubic and hollow spherical
      (ZnO)n quantum dots interacting with CO, NO2 and SO3 molecules
      S. Gopalakrishnan, R. Shankar, P. Kolandaivel
      Applied Physics A 124 (2018)

27. Theoretical studies on the interaction between the nitrile-based inhibitors and the catalytic triad of cathepsin
      K. P.V. Mary, R .Shankar, S.Vijayakumar  
      Journal of Bimolecular Structure and Dynamics 36 (2018)

26. Metal chelating ability and antioxidant properties of Curcumin-metal complexes – A DFT approach
      P.V. Mary, R. Shankar, S.Vijayakumar
     Journal of Molecular Graphics and Modeling 79 (2018)

25. Theoretical investigation on hydrogen bond investigation of Diketo /Keto-enol form Uracil and Thymine
      Tautomer’s with Intercalators
      V.S Anithaa, R. Shankar, S.Vijayakumar
      Journal of Molecular Modeling 23 (2017)

24. DFT-based investigation on adsorption of methane on pristine and defected grapheme
      V.S.Anithaa, R. Shankar, S. Vijayakumar
      Structural Chemistry 28 (2017)

23. New pyrazolo-quinoline scaffold as a reversible colorimetric fluorescent probe for selective detection of
      Zn2+ions and its imaging in live cells
      K. Gayathri, K. Velmurugan, R. Nandhakumar, P.S. Mohan, R.Shankar
      Journal of Photochemistry and Photobiology A: Chemistry 341 (2017)

22. Quinoline appended pyrazoline based Ni sensor and its application towards live cell Imaging and
      environmental monitoring
      G. Subashini, R. Shankar, T. Arasakumar, PS Mohan
      Sensors and Actuators B: Chemical 243 (2017)

21. Comparative theoretical and experimental study on novel tri-quinoline system and its Anti-cancer studies
      K. Gayathri, R. Radhika, R. Shankar, M. Malathi, K. Savithiri, HA. Sparkes
      Journal foMolecularstructure 1134 (2017)

20. Theoretical study on the reaction mechanism and kinetics of Allyl alcohol (CH2=CHCH2OH) with ozone (O3)
      in the atmosphere
      C. Elakiya R. Shankar, S.Vijayakumar and P.Kolandaivel
      Molecular Physics 115 (2017)

19. Adsorption of Mn atom on pristine and defected graphene: a density functional theory study
      V.S Anithaa, R. Shankar, S.Vijayakumar
      Journal of Molecular Modelling 23 (2017)

18. Growth and spectral analysis of piperazinium l-tartrate salt: A combined experimental and theoretical
      approach
      R. Mathammal, N. Sudha, R. Shankar, M. Rajaboopathi, S. Janagi
      Journal of Molecular Structure, 1131,(2017),

17. Synthesis of first ever 4-quinolone-3-carboxylic acid-appended spirooxindole-pyrrolidine derivatives and their
      biological applications
      T. Arasakumar, S.Mathusalini, Athar Ata, R. Shankar, G. Subashini  K. Lakshmi, P. Sakthivel, P. S.Mohan
       Molecular diversity, 21,(2017),

16. Unpredicted formation of copper (II) complexes containing 2-thiophen-2-yl-1-thiophen-2-ylmethyl-1h-
      benzoimidazole and most promising in vitro cytotoxicity in MCF-7 and HeLa cell lines over Cisplatin
      P. Naveen, Ruchi Jain, P. Kalaivani, R. Shankar, F. Dallemer and R. Prabhakaran
      New Journal of Chemistry 41 (2017)

15. Novel Synthetic and Mechanistic Approach of TFA Catalysed Friedländer Synthesis of 2-Acylquinolines from
      Symmetrical and Unsymmetrical 1, 2-Diketones with o- Aminoarylketones.
      R. Satheeshkumar, R. Shankar, W. Kaminsky, K.J. Rajendra Prasad
      Chemistry Select 21 (2016)

14. Mechanism and kinetics of the atmospheric degradation of 2-formylcinnamaldehyde with O3 and hydroxyl
      OH radicals – a theoretical studyDThangamani
      R Shankar, S Vijayakumar, P Kolandaivel
      Molecular Physics 114 (2016)

13. Interaction studies of human prion protein (HuPrP109–111: methionine-lysine-histidine) tripeptide model with
      transition metal cations
     C Pitchumani Violet Mary, R Shankar, S Vijayakumar, P Kolandaivel
     Journal of Molecular Graphics and Modelling 69 (2016)

12. Theoretical and experimental investigations on molecular structure of 7-Chloro-9- phenyl-2,3-
      dihydroacridin-4 (1H)-one with cytotoxic studies
      R Satheeshkumar, R Shankar, W .Kaminsky, S.Kalaiselvi, VV Padma
      Journal of Molecular Structure 1109 (2016)

11. Synthesis of bisbenzimidazoquinoline fluorescent receptor for Fe2+ion in theAqueous medium–
      An experimental and theoretical approach
      M Mahalingam, M Irulappan, G Kasirajan, R.Shankar
     Journal of Molecular Structure 1099 (2015)

10. 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
      R. Shankar, R.Radhika, D.Thangamani, L.Senthil Kumar, P.Kolandaivel Molecular
      Simulation 41 (2015)c

9. A strategic approach to the synthesis of novel class of dispiroheterocyclic derivatives through 1, 3 dipolar
    cycloaddition of azomethineylide with ( E )-3-arylidene-2, 3- dihydro-8-nitro-4-quinolone
    K.Chandraprakash, M.Sankaran, C.Uvarani, R.Shankar, Athar. Ata, F.Dallemer, P. S. Mohan
    Tetrahedron Letters 54 (2013)

8. Coordination and binding properties of zwitterionic metal cations glutathione with transition metal cations
    R. Shankar, P. Kolandaivel, L. Senthil Kumar
    InorganicaChimicaActa, 387,(2012)

7. A theoretical study on decomposition and rearrangement reaction mechanism of trichloroacetyl chloride
    (CCl3COCl)
    R. Shankar, P .Kolandaivel, K.Senthilkumar
    International Journal of Quantum Chemistry 111 (2011)

6. Interaction of Cysteine with Li+, Na+, K+, Be2+, Mg2+ and Ca2+ Metal Cation Complexes
    R. Shankar, P. Kolandaivel and K. Senthilkumar
    Journal of physical Organic Chemistry 24 (2011)

5. Experimental and theoretical evaluation of dimerization mechanism in the synthesis of 7H-6, 8-dichloro-
    7-methylpyrano [3, 2-b: 3, 2-b′] diquinoline
    M.MalathiR.Shankar, R.J Butcher, P,S. Mohan, P.Kolandaivel
    Journal of Molecular Structure 979 (2010)

4. Reaction mechanism of cystein proteases model compound HSH with diketone inhibitor PhCOCOCH3-n Xn,
    (X= F, Cl, n= 0, 1, 2)
    R. Shankar, P. Kolandaivel and K. Senthilkumar
    International Journal of Quantum Chemistry 110 (2010)

3. Calculation of ionization potential and chemical hardness: a comparative study of different methods
    R. Shankar, K. Senthilkumar, P. Kolandaivel
    International Journal of Quantum Chemistry 109 (2009)

2. Reaction mechanism of O-acylhydroximate with cysteine proteases
    R.Shankar and P.Kolandaivel
    Journal of Chemical Sciences  119 (2007)

1. Molecular Interaction of H2, N2, and HF Molecules with the Silicon Carbide (SiC)n= 5− 9 Clusters:
    A Theoretical Study
    R Shankar, P Kolandaivel, V.Nirmala, SK.Narayandass
    Journal of Computational and Theoretical Nanoscience 4 (2007)

Patent Info

Conference Info

Books & Chapters Related Info

Database Related Info

Ongoing

Title

Name

Completed

Title

Name

Ongoing

Name of the candicate:
Title of the Thesis : 
Date of Submission:
Date of Award:

Completed-07

S. Mohanapriya
Title of Thesis: Thermodynamic and kinetic studies on degradation of atmospheric isoprene (2-Methyl-1, 3-Butadiene) with chlorine radicals-A theoretical study
Year of Award: 2017

S. Kowsalya
Title of Thesis: Interaction studies of stacked G-tetrads with selected mono and divalent cations- A theoretical study
Year of Award: 2017

N. Venkat Sundaram
Title of Thesis: Kinetics and thermodynamics of reaction between. OH and O3 with camphene (C10H16) – A theoretical investigation
Year of Award: 2016

M. Malarkodi
Title of Thesis: Electronic properties and surface assimilation of CO2 and SO2 gas molecules by defected and boron defected graphene sheets. A theoretical study
Year of Award: 2016

S. Kalaiyarasi
Title of Thesis: Structural and conformational analysis of Cu2+ and Zn2+ superoxide dismutase (SOD 1) protein – A molecular dynamics and quantum chemical studies
Year of Award: 2015

C. Elakiya
Title of Thesis: A theoretical study on the reaction mechanism and kinetics of allyl alcohol (CH2CH= CH2OH) with ozone (O3) in the atmosphere
Year of Award: 2014

D. Thangamani
Title of Thesis: Mechanism and kinetics of the atmospheric degradation of 2-Formylcinnamaldehyde with ozone (O3) and hydroxyl OH radicals – A theoretical study
Year of Award: 2012

Ongoing

Sample Data.

Completed-13

T. Vasuki
Title of Thesis: Ethane (C2H6) activation by polyatomic molybdenum carbide anion (MoC3-) using computational study
Year of Award: 2019

G. Mohanapriya
Title of Thesis: The interaction between DNA/RNA base pair with double vacancy (5-8-5) and boron doped double vacancy (B-5-8-5): A quantum chemical approach
Year of Award: 2019

S. Monika
Title of Thesis: Theoretical studies on the first principle investigation on electronic and optical properties of structurally remodeled h-BCN sheets
Year of Award: 2019

J. Karthi
Title of Thesis: A theoretical investigation of stone-wales (55-77) defected and B, N doped graphene sheet
Year of Award: 2018

J. Pushpa
Title of Thesis: The surface imbibition of Lithium-ion on Si2BN sheet: A theoretical exploration
Year of Award: 2018

V. Sowmiya
Title of Thesis: Theoretical studies on interaction of the normal and modified base pairs with pristine graphene sheet and Si-doped graphene sheet
Year of Award: 2017

K. Priyanka
Title of Thesis: Theoretical studies on the interaction of the base pairs (Guanine-Cytosine) with Naphthalimde drugs (Amonafide, Azonafide, 3-Nitro-1,8 Napthalimide conjugated with nitrogen mustard)
Year of Award: 2017

D. Jamal Rifana
Title of Thesis: Molecular modeling investigation of 6-thio-2’-doexyguanosine with G-tetrad DNA’s (SA-AABB and AA) – A theoretical study
Year of Award: 2016

S. Vimale
Title of Thesis: Interaction studies of Favipiravir and Brincidofovir on the N-loop region of Vp40 protein by using Molecular Dynamics Simulation studies
Year of Award: 2016

Farsana Ebrahim
Title of Thesis: A quantum chemical studies on active sites of Ebola virus (VP40) with transition metal ions (Ag2+ and Cu2+)
Year of Award: 2015

M. Mohanashankari
Title of Thesis: Atmospheric reaction mechanism of allyl alcohol (CH2=CHCH2OH) with ozone (O3) using quantum chemical studies
Year of Award: 2015

T. Kavitha
Title of Thesis: Structural and spectroscopic aspects of 6-mercaptopurine anticancer drug interactions with normal and mismatch base pairs
Year of Award: 2014

M. Sakthivel
Title of Thesis: DFT and TDDFT studies on POLY (3,6 carbazole), poly (indol[3,2-b] carbazole) and their derivatives
Year of Award: 2014