1.  A.  Sahithi and K. Sumithra, The influence of orbital mixing in the electronic structure in paramagnetic adsorbates on doped Graphene, under revision. 

 2.  A. Sahithi and K. Sumithra, "Adsorption of ammonia on p-doped graphene bilayer surface; Energetics and electronic structure", Chapter in 'Advances in Computational Modeling and Simulation', Springer Book series,(In Press), 2021.

3.  A. Sahithi and K. Sumithra, "New insights in the electronic structure of doped graphene on adsorption with oxides of nitrogen", Materials Today Communications 27, 102417, 2021.

4.  A. Sahithi and K. Sumithra, Adsorption and sensing of CO and NH₃on chemically modified graphene surfaces, RSC Advances 10, 42318–42326, 2020.

5. T. Vikramaditya, M. Sai Sudhakar and K. Sumithra, Comprehensive evaluation of the effect of various exchange correlation functionals on the optical properties of oligothiophenes, Computational and Theoretical Chemistry 1172, 112667, 2020.

6. T. Vikramaditya, M. Sai Sudhakar and K. Sumithra, RSC Advances, 6, 37203, 2016.

7. T. Vikramaditya, M. Sai Sudhakar and K. Sumithra, Journal of Physical Organic Chemistry, 28, 695, 2015.

8. T. Vikramaditya, M. Sai Sudhakar and K. Sumithra,"Electronic structure of α-Oligothiophenes with various substituents" Journal of Molecular Structure, 1081, 114, 2015.

9. T. Vikramaditya, M. Sai Sudhakar and K. Sumithra, "Adsorption of glycine in nonnon-ionic and zwitter ionic states on intrinsic and functionalized semiconducting carbon nanotubes" Journal of Computational and Theoretical Nanoscience, 12, 3171, 2015.

10. T. Vikramaditya and K. Sumithra, Effect of substitutional doping on adsorption of environmentally relevant molecules on single  walled carbon nanotubes, Advanced Chemistry Letters, 2, 16, 2015.

11. Garg, A., Vijayaraghavan, V., Wong, C.H., Tai, K., Sumithra K, Mahapatra S. S, Yao L and Pravin M. Singru,"Electronic structure of α-Oligothiophenes with various substituents", Molecular Simulation, 41, 1143, 2014.

12. V. Vijayaraghavan, A. Garg, C. H. Wong, K. Tai, K. Sumithra, L. Gao and S.S. Mahapatra,“On the Study of machining characteristics of 2-D nanoscale material”, Nanoscience and Nanotechnology letters, 6, 1079, 2014.

13. V Vijayaraghavan, A Garg, C H Wong, K Tai, K Sumithra, L Gao,"Combined CI-MD approach in formulation of engineering moduli of single layer graphene sheet" Simulation Modeling Practice and Theory, 48, 93, 2014.

14. T. Vikramaditya and K. Sumithra, Effect of substitutionally boron-doped single walled semiconducting zigzag carbon nanotubes on ammonia adsorption Journal of Computational Chemistry, 35, 586, 2014.

15. T. Vikramaditya and K. Sumithra, New insights in the adsorption of oxygen molecules on single walled carbon nanotubes, Computational Materials Science, 79, 656, 2013.

16. K. Sumithra M. Brandau and E. Straube, Adsorption and pinning of multiblock copolymers on chemically heterogeneous  patterned surface,  J. Chem. Phys,130, 234901 (2009).

17. K. Sumithra, The influence of adsorbate-surface interaction energy on adsorption of diblock co-polymers on patterned  surfaces, J. Chem. Phys.  130, 194903 (2009).