Publications

Journal Articles

1. Overcoming the Energetic Impediments of the Aromatic Cope Rearrangement by Gold(I) Catalysis.
L. Pierre, R. Akilan, P. Remi, G. Fabienne, W. Jean-Marc, H. Eric, R. Emmanuel, and B. Aurelien.
[In pipeline]

2. 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.
S. Mohanapriya, R. Akilan, S. Vijayakumar, M. Hatshan, S. Gopi, and R. Shankar.
Environmental Research, 2022, https://doi.org/10.1016/j.envres.2021.112114.

3. Epigenetically Modified Nucleobases (5hmc, 5fc, and 5caC) Interaction with Boron and Nitrogen Doped Porous Graphene (B/N-pGr) as Promising Materials for Biosensing Applications: A Density Functional Theory Calculation.
S. Vinnarasi, R. Akilan, R. Shankar, A. Baazeem, and U. Indra Raj.
Environmental Research, 2021, https://doi.org/10.1016/j.envres.2021.111133.

4. Enhancing Thermoelectric Performance of Band Structure Engineered GeSe1-xTex Alloys.
D. Sidharth, A. S. Alagar Nedunchezhian, R. Akilan, A. Shrivastava, B. Srinivasan, P. Immanuel, R. Rajkumar, N. Y. Devi, M. Arivanandhan, C. J. Liu, G. Anbalagan, R. Shankar, and R. Jayavel.
Sustainable Energy & Fuels, 2021, https://doi.org/10.1039/D0SE01788D.

5. 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. K. Khadeer Pasha, and M. Sivakumar.
Chemosphere, 2021, https://doi.org/10.1016/j.chemosphere.2021.129901.

6. Kinetics and Degradation Mechanism of Atmospheric Isoprene (2-methyl-1,3-butadiene) with Chlorine Radical and Its Derivatives - A DFT Study.
S. Mohanapriya, R. Akilan, and R. Shankar.
International Journal of Quantum Chemistry, 2020, https://doi.org/10.1002/qua.26573.

7. Adsorption of H₂ and CO₂ Gas Molecules on Li/Na Decorated Si₂BN Nanosheet for Energy Harvesting Applications - A Density Functional Study.
R. Akilan, D. Ravichandran, S. Vinnarasi, and R. Shankar.
Materials Letters, 2020, https://doi.org/10.1016/j.matlet.2020.128487.

8. Exploring Two-Dimensional Graphene and Boron-Nitride as Potential Nanocarriers for Cytarabine and Clofarabine Anti-Cancer Drugs.
S. Vinnarasi, R. Akilan, S. Mohanapriya, and R. Shankar.
Computational Biology and Chemistry, 2020, https://doi.org/10.1016/j.compbiolchem.2020.107334.

9. 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, 2020, https://doi.org/10.1007/s11224-020-01578-w.

10. Exploring the Synergistic Effect of NixSn2xS4x Thiospinel with MWCNTs for Enhanced Performance in Dye-Sensitized Solar Cells, Hydrogen Evolution Reaction, and Supercapacitors.
T. Saravanakumar, T. Selvaraju, K. B. Bhojanaa, M. Ramesh, A. Pandikumar, R. Akilan, R. Shankar, and S. J. Sardhar Basha.
Dalton Transactions, 2020, https://doi.org/10.1039/D0DT00839G.

11. Exploring the Nature of Interaction and Stability between DNA/RNA Base Pairs and Defective & Defect-Dopant Graphene Sheets: A Possible Insight on DNA/RNA Sequencing.
S. Vinnarasi, R. Akilan, V. Saranya, and R. Shankar.
International Journal of Biological Macromolecules, 2020, https://doi.org/10.1016/j.ijbiomac.2020.04.039.

12. Synthesis of self-assembled micro/nano structured manganese carbonate for high performance, long lifespan asymmetric supercapacitors and investigation of atomic-level intercalation properties of OH- ions via first principle calculation.
M. Karuppaiah, R. Akilan, P. Sakthivel, S. Asaithambi, R. Yuvakkumar, Y. Hayakawa, G. Ravi.
Journal of Energy Storage, 2019. https://doi.org/10.1016/j.est.2019.101138

13. Reconnoitring the nature of interaction and effect of electric field on Pd/Pt/Ni decorated 5-8-5/55-77 defected graphene sheet for hydrogen storage.
R. Akilan, S. Vinnarasi, S. Mohanapriya, R. Shankar.
International Journal of Hydrogen Energy, 2019. https://doi.org/10.1016/j.ijhydene.2019.10.170

14. 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.
S. Vinnarasi, R. Akilan, S. Vijayakumar, R. Shankar.
Structural Chemistry, 2019. https://doi.org/10.1007/s11224-019-01421-x

15. Modelling of Si-B-N sheets and Derivatives as a potential electrode material for the adsorption of Li and CO2 towards energy harvesting applications.
R. Akilan, S. Vinnarasi, S. Vijayakumar, R. Shankar.
ACS, OMEGA, 2019. https://doi.org/10.1021/acsomega.9b01354

16. Modelling 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.Gopalakrishnan, S.Vijayakumar, R.Shakar.
Applied surface science, 2018. https://doi.org/10.1016/j.apsusc.2018.08.179

Conference articles

1. Kinetics study of heterogeneous reactions of ozone and sulfur dioxide on oleic acid clusters using a QM/MM approach.
R. Akilan, R. Antoine, D. Denis, and T. Celine.
[https://hal.science/hal-04397124]

Contributions in the development of QM codes

1. IGMPlot - A code using either promolecular or QM density with IGM dg index for detecting and plotting interactions.
[http://igmplot.univ-reims.fr/]
2. Q-DFT - Quantum Density Functional Theory: a quantum algorithm to solve the Kohn-Sham self-consistent equations.
[https://github.com/bsenjean/QDFT]