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Amitabh Joshi Anuranjan Anand Balasubramanian Sundaram Bani Kanta Sarma Bivas Saha 
C.N.R Rao C.N.R Rao Chandrabhas Narayana Diwakar S. Venkatesan Eswaramoorthy M
G.U. Kulkarni Ganesh Subramanian Govindaraju T H Ila Hemalatha Balaram 
James P. Clement Chelliah Jayanta Haldar K. B. Sinha K.S. Narayan Kanishka Biswas 
Kaustuv Sanyal Kavita Jain Krishnan V.Kundu Tapas K.Kushagra Bansal 
M. R. S. Rao Maneesha Inamdar Meheboob Alam Meher K. Prakash Namita Surolia 
Premkumar Senguttuvan Rajesh Ganapathy Ranjan Datta Ranjani Viswanatha Ravi Manjithaya 
S. N. Bhat Santosh Ansumali Santosh Ansumali Sarit S. Agasti Sebastian C Peter 
Sheeba Vasu Shivaprasad S. M.Shobhana Narasimhan Sreenivas K. R.Sridhar Rajaram 
Srikanth Sastry Subi Jacob George Subir K. Das Sundaresan A.Swapan Pati 
Tapas Kumar Maji Udaykumar Ranga Umesh V. Waghmare Vidhyadhiraja N. S.Vidya T. N. C. 

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  1. Arun K Manna and Swapan K Pati, Stability and Electronic Structure of Carbon Capsules with Superior Gas Storage Properties: A Theoretical Study, Chem. Phys. 426, 23 - 30 (2013).

  2. Arkamita Bandyopadhyay and Swapan K. Pati, Organic Molecules Adsorption on Single Layer MoS2: A Theoretical Study, Soc. Mat. Chem. Bulletin 4, 1 - 4 (2013).

  3. SRKC Sharma Yamijala, Arkamita Bandyopadhyay and Swapan K. Pati, Structural Stability, Electronic, Magnetic and Optical Properties of Rectangular Graphene and Boron-Nitride Quantum Dots: Effects of Size, Substitution and Electric Field, J. Phys. Chem. C 117, 23295 - 23304 (2013).

  4. Dibyajyoti Ghosh, Ganga Periyasamy, and Swapan K Pati, Adsorption of HF Pollutant on Single Vacant 2D Nanosheets: Ab Initio Molecular Dynamics Study, J. Phys. Chem. C 117, 21700 - 21705 (2013).

  5. Pralok K Samanta and Swapan K Pati, Structural, Electronic and Photophysical Properties of Analogous RNA Nucleosides: A Theoretical Study, New Journal of Chemistry 37, 3640 - 3646 (2013).

  6. M. B. Avinash, P. K. Samanta, K. V. Sandeepa, S. K. Pati, and T. Govindaraju, Molecular architectonics of stereochemically constrained pi–complementary functional modules, Eur. J. Org. Chem 2013, 5838 - 5847 (2013).

  7. S. Mohakud, Ayan Datta and S. K. Pati, Theoretical Framework for Charge Carrier Mobility in Organic Molecular Solids (Book Chapter, Book Title : "Concepts and Methods in Modern Theoretical Chemistry:Statistical Mechanics" edited by Swapan Kumar Ghosh and Patim Kumar Chattaraj), CRC Press Taylor & Francis Group, ISBN: 978-1-4665-0620-6 163 - 181 (2013).

  8. A. Chakraborty, L. S. Rao, A. K. Manna, S. K. Pati, J. Ribas and T. K. Maji, Discrete dinuclear complex to extended 2D compound in Cu-azido system by controlling coligand stoichiometry: Synthesis and magneto-structural correlations, Dalton Transactions (2013). In Press.

  9. Arkamita Bandyopadhyay, Sharma SRKC Yamijala and Swapan K Pati, Tuning the Electronic and Optical properties of Graphene and Boron-Nitride Quantum Dots through Molecular Charge-transfer Interactions, Phys. Chem. Chem. Phys. 15, 13881 - 13887 (2013).

  10. Arun K. Manna and Swapan K Pati, "Effect of Edge States on the Electronic, Magnetic and Transport Properties of BN-Fused Polyacene Zigzag Nanoribbons", J. Mater. Chem. C 1, 3439 - 3447 (2013).

  11. Arun K. Manna and Swapan K Pati, "Computational Studies on Non-covalent Interactions of Carbon and Boron Fullerenes with Graphene", ChemPhysChem 14, 1844 - 1852 (2013).

  12. Pallavi Bothra, Ganga Periyasamy, Swapan K. Pati, Methane formation from the hydrogenation of Carbon dioxide on Ni (110) surface - A Density Functional Theoretical Study, Phys. Chem. Chem. Phys. 15, 5701 - 5706 (2013).

  13. Swastika Banerjee, Ganga Periyasamy and Swapan K. Pati, Structural, optical and hydrogen adsorption properties of B9/metal-B9 clusters: A Density Functional Theoretical Study, Phys. Chem. Chem. Phys. 15 , 8303 - 8310 (2013).

  14. SRKC Sharma Yamijala and Swapan K Pati, Electronic and Magnetic Properties of Zigzag Boron-Nitride Nanoribbons with Even and Odd-line Stone-Wales (5-7 pair) Defects, J. Phys. Chem. C 117 , 3580 - 3594 (2013).

  15. Somananda Sanyal, Arun K. Manna, Swapan K. Pati, Effect of Imide Functionalization on the Electronic, Optical and Charge Transport Properties of Coronene: A Theoretical Study  , J. Phys. Chem. C 117, 825 - 836 (2013).

  16. Arun K. Manna and Swapan K. Pati, Theoretical understanding of single-stranded DNA assisted dispersion of graphene, J. Mater. Chem. B 1, 091 - 100 (2013).

  17. Sasmita Mohakud and Swapan K. Pati, Inter- and Intrachain Charge Transport in Conjugated Organic Polymers: Case Studies for F8BT and F8TT Polymers, (2013).

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