60. Structure based interaction and molecular dynamics studies of cysteine protease Cathepsin B against curcumin and resveratrol

Journal of Biomolecular Structure and Dynamics (2025)

M. Nandhini, C. Pitchumani Violet Mary, S. Gopinath & S. Vijayakumar

59. Structural and Electronic properties of Li adsorbed single and bilayer porphyrin sheets as an electrode material for energy storage devices – A DFT Analysis

Physical Chemistry Chemical Physics, 2024 (26) 7808 - 7820

Asnafarsin K.A., Anithaa V. S., Abhayram Balakrishnan, Rahul Suresh, Norge Cruz Hernandez e and Vijayakumar S

58. Superatom molecular orbital in C80

Journal of computational chemistry 2024 (45) 827–833

Padmavathy V, Artem V. Kuklin, Rahul Suresh, Vijayakumar S

57. Adsorption studies of dye molecule on two-dimensional assembly of porphyrin using density functional theory

Materials Physics and Chemistry 2023 (6) 1-8

Rahul Suresh, R. Rajaramakrishna, S. Vijayakumar

56. Reinforcing the tetracene-based two-dimensional C48H16 sheet by decorating the Li, Na, and K atoms for hydrogen storage and environmental application–A DFT study

Environmental Research 204 (2023) 112114

S. Mohanapriya, R. Akilan, S. Vijayakumar, Mohammad Rafe Hatshan, G. Sivalingam, R. Shankar

55. Highly delocalised molecular orbitals in boron-, carbon-and nitrogen-based linear chains: A DFT study

Molecular Physics 120 (6), (2022) e2020923

Highly delocalised molecular orbitals in boron-, carbon-and nitrogen-based linear chains: A DFT study

54. Adsorption of volatile organic compounds on pristine and defected nanographene

Computational and Theoretical Chemistry 1211, (2022) 113664

VS Anithaa, R Suresh, AV Kuklin, S Vijayakumar

53. A density functional theory study on the water aggregation behaviour of fatty acid-based anionic surface active ionic liquids

Structural Chemistry 33 (3), (2022) 961-972

S. Suresh, S. Vijayakumar

52. Structural and electronic properties of polyyne and cumulene chains with phenylene as central aromatic group: a density functional theory study

Structural Chemistry 33 (2), (2022) 511-526

AR Balakrishnan, S Vijayakumar

51. Santalol Isomers Inhibit Transthyretin Amyloidogenesis and Associated Pathologies in Caenorhabditis elegans

Frontiers in Pharmacology 924862, 13, (2022) 1-15

A. Mohankumar, D. Kalaiselvi, G. Thiruppathi, S. Muthusaravanan4, S. Vijayakumar, R. Suresh, S. Tawat, P. Sundararaj

50. Polyyne-metal complexes for use in molecular wire applications: A DFT insight

Computational and Theoretical Chemistry 1202 (2021) 1133328

AbhayRam Balakrishnan, R. Shankar, S. Vijayakumar

49. A first principle study of heme molecule as an active adsorbent for halogenated hydrocarbons

Journal of Molecular Modeling (2021) 27: 209

R.Suresh1 & V S Anithaa R Shankar S. Vijayakumar

48. Kinetics and degradation of camphene with OH radicals and its subsequent fate under the atmospheric O2 and NO radicals-A theoretical study

Chemosphere 267 (2020) 129250

S. Mohanapriya, S. Vinnarasi, T. Jayaraman, S. Vijayakumar, T. Pazhanivel, R. Shankar ,M. M. Sivakumar

47. Functionalized oligoynes: comparison of theoretical parameters with experimental single molecule conductance

Structural Chemistry 2021(32) 1795–1806

AbhayRam Balakrishnan, R. Shankar & S. Vijayakumar

46. Enhanced Li+ ion adsorption on pristine and defected graphene via organic radical interaction – A DFT study

Physica B: Physics of Condensed Matter 611 (2021) 412700 (1-11)

S. Sangavi, N. Santhanamoorthi, S. Vijayakumar

45. Adsorption of Greenhouse Gases on the Surface of Covalent Organic Framework of Porphyrin – An Ab Initio Study

Physica E: Low-dimensional Systems and Nanostructures 126 (2021) 114448 (1-14)

Rahul Suresh & S. Vijayakumar

44. Computational study of metal ions adsorption on pristine and heteroatom doped peritetracene

Computational and Theoretical Chemistry 1191 (2020) 113006

S. Sangavi, N. Santhanamoorthi, S. Vijayakumar

43. Structural and electronic properties of graphene and its derivatives physisorbed by ionic liquids

Diamond and related materials 109 (2020) 108005 1-14

V.S.Anithaa, R.Shankar, S.Vijayakumar

42. The hazardous effects of the environmental toxic gases on amyloid beta-peptide aggregation: A theoretical perspective

Bio physical chemistry 2020 (263) 106394 (1-16)

V. Saranya, Pitchumani Violet Mary, S. Vijayakumar, R. Shankar

41. In silico studies of the inhibition mechanism of dengue with papain

Journal of Biomolecular Structure and Dynamics (2021) 39, NO. 6, 1912–1927

V. Saranya, R.Radhika,R. Shankar &S. Vijayakumar

40. Molecular dynamics simulation involved in expounding the activation of adrenoceptors by sympathetic nervous system signaling

Structural Chemistry 2020 (31) 1869–1885

Rahul Suresh & S. Vijayakumar

39. Quantum Chemical Support on the Two-Dimensional Assembly of Porphyrin Rings in the Application of Energy-Storage Devices

Journal of Physical Chemistry C (2020), 124, 9712 - 9723

Rahul Suresh and S. Vijayakumar

38. The effect of edge termination on Li+ ion adsorption of pristine and defected graphene sheets

Journal of Material Science (2020) 55: 5920 - 5937

S. Sangavi, N. Santhanamoorthi, S. Vijayakumar

37. DFT study of adsorption of ions on doped and defective graphene

Materials Today Communications 2020 (22) 100714

S. Sangavi,N. Santhanamoorthi, S. Vijayakumar

36. Ab initio studies of adsorption of Haloarenes on Heme group

Journal of Molecular Modeling (2020) 26: 6, 1- 25

Rahul Suresh & R. Shankar & S. Vijayakumar

35. Modeling of Si–B–N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li+ Ion and CO2 Gas Molecule

ACS omega 2019 4 (9), 13808-13823

R. Akilan, S. Vinnarasi, S. Vijayakumar, R Shankar

34. Interaction of (G4)2 and (X4)2 DNA quadruplexes with Cu+, Ag+ and Au+ metal cations: a quantum chemical calculation on structural, energetic and electronic properties

Structural Chemistry 2020 (31) 465 - 484

S. Vinnarasi, R. Akilan, S. Vijayakumar, R. Shankar

33. Structure, stability and reactivity of neutral bimetallic manganese oxide clusters with CO and NO—a DFT study

Structural Chemistry 2019 (30) 2109 - 2122

S. Suresh, S.Vijayakumar, P.Selvarengan

32. DFT approach on stability and conductance of nine different polyyne and cumulene molecules

Molecular Physics 2020 (118) No.2 e1601785

AbhayRam Balakrishnan, R. Shankar & S. Vijayakumar

31. Mechanistic insights into the inhibition mechanism of cysteine cathepsins by chalcone-based inhibitors—a QM cluster model approach

Structural Chemistry 2019 (30) 1779–1793

C. Pitchumani Violet Mary, R. Shankar S. Vijayakumar

30. Structural insights into the anti-cancer activity of quercetin on G-tetrad, mixed G-tetrad, and Gquadruplex DNA using quantum chemical and molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics (2020) (38) 2 317 - 339

S. Vinnarasi, R. Radhika, S. Vijayakumar & R. Shankar

29. Theoretical insights into the metal chelating and antimicrobial properties of the chalcone based Schiff bases

Molecular Simulation 2019 (45) 8, 636 - 645

C. Pitchumani Violet Mary, R. Shankar S. Vijayakumar

28. Inhibition mechanism of cathepsin B by curcumin molecule: a DFT study

Theoretical Chemistry Accounts (2019) 138:21 1 - 16

C. Pitchumani Violet Mary, S. Vijayakumar, R. Shankar

27. Modeling of 2-D Hydrogen-edge capped defected & Boron-doped defected graphene sheets for the adsorption of CO2, SO2 towards energy harvesting applications

Applied Surface Science 2019 (463) 1, 596 - 609

R. Akilan, M. Malarkodi, S. Vijayakumar, S. Gopalakrishnan, R. Shankar

26. Reduced bond length alternation and helical molecular orbitals in Donor and Acceptor substituted linear carbon chains

Journal of Theoretical and Computational Chemistry 2018 (17) 08, 1850049

AbhayRam Balakrishnan, R.Shankar, S. Vijayakumar

25. Density functional theory study on the adsorption of alkali metal ions with pristine and defected graphene sheet

Molecular Physics 2019 (117) 4, 462 - 473

S. Sangavi, N. Santhanamoorthi & S. Vijayakumar

24. Structural exploration of Viral matrix protein 40 interaction with the transition metal ions (Ag and Cu)

Journal of Biomolecular Structure and Dynamics 2019 (37) 2875-2896

V. Saranya, R. Shankar & S. Vijayakumar

23. Electronic and optical properties of edge modified peritetracene: a DFT study

Structural Chemistry 2018 (29) 6, 1853 - 1865

S. Sangavi, N. Santhanamoorthi, S. Vijayakumar

22. 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]

Structural Chemistry 2018 (29) 6, 1775 - 1796

S. Gopalakrishnan, S. Vijayakumar, R. Shankar

21. Effect of side chain edge functionalization in pristine and defected graphene- DFT study

Computational and Theoretical Chemistry 2018 (1135) 34–47

V. S. Anithaa, and Vijayakumar S

20. Impact of Oxygen Functional Groups on Reduced Graphene Oxide- Based Sensors for Ammonia and Toluene Detection at Room Temperature

ACS Omega 2018 (3) 4105 - 4112

C. R. Minitha, V. S. Anithaa, Vijayakumar S., and R. T. Rajendra Kumar

19. Magnetite Nanoparticle Decorated Reduced Graphene Oxide Composite as an Efficient and Recoverable Adsorbent for the Removal of Cesium and Strontium Ions

Industrial and Engineering Chemical Research 2018 (57) 1225 - 1232

C. R. Minitha, Rahul Suresh, Ujjwal Kumar Maity, Yuvaraj Haldorai, Vijayakumar S, Periasamy Manoravi, Mathew Joseph,and R. T. Rajendra Kumar

18. Metal chelating ability and antioxidant properties of Curcumin-metal complexes - A DFT approach

Journal of Molecular Graphics and Modelling 2018 (79) 1 - 14

C. Pitchumani Violet Mary, R. Shankar, and S. Vijayakumar

17. Role of 6-Mercaptopurine in the potentialtherapeutic targets DNA base pairs and Gquadruplex DNA: insights from quantum chemical and molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics 2018 (36) 1369 - 1401

R. Radhika, R. Shankar, S. Vijayakumar and P. Kolandaivel

16. Theoretical studies on the interaction between the nitrile-based inhibitors and the catalytic triad of Cathepsin K

Journal of Biomolecular Structure and Dynamics 2018 (36),634 - 655

C. Pitchumani Violet Mary, R. Shankar & S. Vijayakumar

15. Theoretical investigation on hydrogen bond interaction of diketo/keto-enol form uracil and thymine tautomers with intercalators

Journal of Molecular Modeling 2017 (23) 333, 1 - 16

Anithaa V S, Vijayakumar S, Sudha M and Shankar R

14. DFT-based investigation on adsorption of methane on pristine and defected graphene

Structural Chemistry 2017 (28) 1935 - 1952

V. S. Anithaa1 R. Shankar and S. Vijayakumar

13. Adsorption of Mn atom on pristine and defected graphene: a density functional theory study

Journal of Molecular Modeling 2017 (23) 132, 1 - 17

V. S. Anitha R. Shankar and S. Vijayakumar

12. A theoretical study on the reaction mechanism and kinetics of allyl alcohol (CH2 = CHCH2OH) with ozone (O3) in the atmosphere

Molecular Physics 2017 (115) ,7, 895 - 911

C. Elakiya, R. Shankar, S. Vijayakumar and P. Kolandaivel

11. Mechanism and kinetics of the atmospheric degradation of 2-formylcinnamaldehyde with O3 and hydroxyl OH radicals – a theoretical study

Molecular Physics 2016 (114) , 20, 3055 - 3075

D. Thangamani, R. Shankar, S. Vijayakumar & P. Kolandaivel

10. Interaction studies of human prion protein (HuPrP109–111:methionine-lysine-histidine) tripeptide model with transition metalcations

Journal of Molecular Graphics and Modelling 2016, (69), 111-126

C. Pitchumani Violet Mary, R. Shankar, S. Vijayakumar, P. Kolandaivel

9. From Catalytic Mechanism to Rational Design of Reversible Covalent Inhibitors of Serine and Cysteine Hydrolases

Israel Journal of Chemistry, 54 & 1137 - 1151

M. Shokhen, M. Hirsch, N. Khazanov, R. Ozeri, N. Perlman, T. Traube, S. Vijayakumar, and A. Albeck

8. . Network of secondary-substituted adamantane amines

Journal of Physical Organic Chemistry, 26 &917–926

A. Pandaa, S. Vijayakumar, D. J. Klein, and A. Ryzhov

7. Differentiating Serine and Cysteine Protease Mechanisms by New Covalent QSAR Descriptors

ChemBioChem 12 & 1023 – 1026

M. Shokhen, T. Traube, S. Vijayakumar, M. Hirsch, N. Uritsky, and A. Albeck

6. EMBM – a New Enzyme Mechanism Based Method for Rational Design of Chemical Sites of Covalent Inhibitors

Journal of Chemical information and modeling 50 & 2256 - 2265

T. Traube, S. Vijayakumar, M. Hirsch, N. Uritsky, M. Shokhen, and A. Albeck

5. Reaction Mechanism of HSH and CH3SH with NH2CH2COCH2X (X=F and Cl) molecules

International Journal of Quantum Chemistry 2008 (108) issue 5, 927 – 936

S. Vijayakumar, P. Kolandaivel

4. Isomerization study of C5H5NO molecules

International Journal of Quantum Chemistry 107, 769 -781

S. Vijayakumar, P. Kolandaivel

3. Study of static dipole Polarizabilities, Dipole moments, and Chemical hardness for linear CH3-(C≡C)n-X (n=1-4, X=H, F, Cl, Br, NO2) molecules

Journal of molecular structure (THEOCHEM) 770 & 23-30

S. Vijayakumar, P. Kolandaivel

2. Isomerization of C3H3NO isomers. Ab initio study

Molecular Physics 104 & 1401 - 1411

S. Vijayakumar, P. Kolandaivel

1. Red-shifted and improper blue-shifted hydrogen bonds in dimethyl ether (DME)n (n=1–4) and hydrated (DME)n (n=1–4) clusters. A theoretical study

Journal of molecular structure 734 & 157-169

S. Vijayakumar, P. Kolandaivel