High Performance Computing Center

Computational Science and Engineering

Acknowledgment: Authors thank High Performance Computing Center, SRM Institute of Science and Technology for providing the computational facility



  1. A. Rajkamal, E. Mathan Kumar, V. Kathirvel, Noejung Park, and Ranjit Thapa, “Si-doped T6 carbon structure as an anode material for Li-ion batteries: An ab initio study”, Scientific Reports, 6, 37822 016. IF: 4.122
  2. Rajarshi Roy, Ranjit Thapa, Gundam S. Kumar, Nilesh Mazumder, Dipayan Sen, S. Sinthika, Nirmalya S. Das and Kalyan K. Chattopadhyay, “Colossal magnetoresistance in amino functionalized graphene quantum dots at room temperature: Manifestation of weak anti-localization and doorway to spintronics”, Nanoscale, 8, 8245-8254, 2016. IF: 7.233
  3. S. Sinthika, Vala Surya Teja, Y. Kawazoe, Ranjit Thapa, “CO Oxidation Prefers Eley–Rideal or Langmuir–Hinshelwood Pathway: Monolayer vs. Thin Film of SiC”. ACS Applied Materials & Interface, 8, 5290–5299, 2016. IF: 8097
  4. A. Ghosh, P. Guha, Ranjit Thapa, S. Sinthika, M. Kumar, B. Rakshit, T. Dash, P. V. Satyam, Tuning Work Function of Randomly Oriented ZnO nanostructures by capping with Faceted Au nanostructure and Oxygen defects: Enhanced Field Emission Experiments and DFT studies, Nanotechnology, 27, 125701, 2016. IF: 3.404
  5. E. Mathan Kumar, B. Prajapat, B. Saha, Ranjit Thapa, “Spillover of Hydrogen on SiC-ML Surface: Doping Effect and Bond Exchange Mechanism”, International Journal of Hydrogen Energy, 41, 3928, 2016. IF: 4.229
  6. K. Iyakutti, E. Mathan Kumar, Ranjit Thapa, R. Rajeswarapalanichamy, V. J. Surya, Y. Kawazoe, “Effect of multiple defects and substituted impurities on the band structure of graphene: a DFT study”, J Mater Sci: Mater Electron, 2016. IF: 2.324
  7. K. Iyakutti, E. Mathan Kumar, I. Lakshmi, Ranjit Thapa, R. Rajeswarapalanichamy, V. J. Surya, Y. Kawazoe, Effect of surface doping on the band structure of graphene: a DFT study, Journal of Materials Science: Materials in Electronics, 27, 2728, 2016. IF: 2.324
  8.  M. Prakash and V. Subramanian, “Ab Initio and Density Functional Theory (DFT) Study on Triflic Acid with Water and Protonated Water”. J. Mol. Mod. 2016, 22, 293. IF: 1.507
  9. Ritesh Kumar Dubey, Data dependent stability of forwarding in Time and Centred in Space (FTCS) scheme for scalar hyperbolic equations, International Journal Of Numerical Analysis And Modeling, 13, 689-704, 2016. IF: 0.667
  10. Ritesh Kumar Dubey, B. Biswas, and V. Gupta Local maximum principle satisfying high-order non-oscillatory schemes. Int. J. Numer. Meth. Fluids, John Willy, 81, 689-715, 2016. IF 1.673.
  11. Sudheesh KP, Prayaga S, Madasamy P, Natarajan P, Shallow whole genome sequencing for the assembly of complete chloroplast genome sequence of Arachis hypogaea L. Frontiers in Plant Science 7:1106, 2016.  IF: 3.678
  12. Sanjeev Dwivedi, M. S. Narayanan, M. Venkat Ratnam, and D. Narayana Rao, Characteristics of monsoon inversions over the Arabian Sea observed by satellite sounder and reanalysis data sets, Atmos. Chem. Phys., 16, 4497–4509, 2016. IF: 5.509