Publications: 
1. Chandra Shekar, S.; Swathi, R. S.: Rattling Motion of Alkali Metal Ions through the Cavities of Model Compounds of Graphyne and Graphdiyne. J. Phys. Chem. A 2013, 117, 8632-41. 

2. Chandra Shekar, S.; Swathi, R. S.: Stability of Nucleobases and Base Pairs Adsorbed on Graphyne and Graphdiyne. J. Phys. Chem. C 2014, 118, 4516-4528.

3. Chandra Shekar, S.; Swathi, R. S.: Cation-π Interactions and Rattling Motion through Two-Dimensional Carbon Networks: Graphene vs Graphynes. J. Phys. Chem. C 2015, 119, 8912-8923.

4. Chandra Shekar, S.; Sanjay Kumar, M.; Swathi, R. S.: Interlocked benzenes in triangular π-architectures: anchoring groups dictate ion binding and transmission. Phys. Chem. Chem. Phys. 2017, 19, 10264-10273.

5. Tony George Thomas, Chandra Shekar, S.; Swathi, R. S.; Karical R. Gopidas: Triazatruxene radical cation: A trigonal organic mixed-valence system. RSC Adv., 2017, 7, 821-825.

6. Chandra Shekar, S.; Swathi, R. S.: Molecular switching on graphyne and graphdiyne: Realizing functional carbon networks in synergy with graphene. Carbon, 2018, 126, 489-499.  

7. Chandra Shekar, S.; Adhikari, B.; Meng, S.; Uhlig, F.; Fyta, M.: Optical Properties of Single-and Double-Functionalized Small Diamondoids. J. Phys. Chem. A, 2018, 122, 3583-3593. 

8. James, A.; John, C.; Owais, C. H.; Stephen Nagaraju, M.; Chandra Shekar, S.; Jyoti Roy, C.; Swathi, R. S.: Graphynes: Indispensable Nanoporous Architectures in Carbon Flatland. RSC Adv. 2018, 8, 22998-23018.

9. Chandra Shekar, S.; Pouya, P. A.; Fyta, M.: Optoelectronic Properties of Diamondoid-DNA Complexes. ACS Appl. Bio Mater. 2018, 1, 59-69.

10. Chandra Shekar, S.*; Pouya, P. A.; Fyta, M.: Enhancing the Optical Detection of Mutants from Healthy-DNA with diamondoids. J. Mat. Chem. B, 2019, 21,
3424-3430.

11. Frank C. M.; Chandra Shekar, S.; Maofeng D.; Sivaraman, G.; Fyta, M.: Diamondoid-functiaonlaized Nanogaps: From Small Molecules to Electronic Sensing. Eur. Phys. J., 2019, 227, 1681-1692.

12. Diaz Carral, A.; Chandra Shekar, S.; Liu, K.; Radenovic, A.; Fyta, M.: 2D MoS2
Nanopores: Ionic Current Blockade Height for Clustering DNA Events. 2D Materials,
2019, 6, 045011.

13. Pouya, P. A.; Chandra Shekar, S.; Fyta, M.: In Silico Complexes of Amino Acids
and Diamondoids. Chem. Phys. Chem. 2019, 20, 2166-2170.

14. Chandra Shekar, S.*; Putra, M. H.; Fyta, M.: Domain-size effect on the electronic
properties of two-dimensional MoS2/WS2. Phys. Rev, B, 2020, 101, 075129.

15. Sabuj, M. A.; Huda, M. M.; Chandra Shekar, S.; Rai, N. Benzobisthiadiazole-based High-Spin Donor-Acceptor Conjugated Polymers with Localized Spin Distribution. Mat. Adv. 2021, 2, 2943-2955.

16. Chen, Z.; Li, W.; Sabuj, M. A.; Li, Y.; Zhu, W.; Zeng, M.; Chandra Shekar S.; Huda, M. M.; Qiao, X.; Zhu, X.; Peng, X.; Ma, D.; Ma, Y.; Peng, J.; Rai, N.; Huang, F.: Evolution of the Electronic Structure in Open-Shell Donor-Acceptor Organic Semiconductors. Nat. Commun. 12, 5889, 2021.

17. Chandra Shekar, S.; Rai, N: Tunable Optoelectronic Properties in Low Band Gap D-A Oligomers by Sandwiching π-spacer. J. Phys. Chem. C. (Manuscript under revision), 2022.

18. Chandra Shekar, S.; Singh, Y.; Rai, N: Revealing the Optical Spectra of Open-Shell D-A Based Conjugated Organic Polymers. J. Am. Chem. Soc. (Manuscript submitted), 2022.

19. Saha, C.; Chandra Shekar, S.; Rai, N: Screening of Near-Infrared Conjugated
Organic Polymers with Tunable Optoelectronic Properties. (Manuscript under preparation).

20. Chandra Shekar, S.; Rai, N: Interplay between PEDOT and Organic Semiconductor-based Dyes – Energy Harvesting Wearable Devices. (Manuscript under preparation).

21. Chandra Shekar, S.; Rai, N: Charge Transport in Organic Semiconductors based on Donor-Donor and Donor-Acceptor Complexes. (Manuscript under preparation).

Note: (*) Publications with corresponding author