SRM Supercomputer Center

Computational Science and Engineering



  1. Moorthi Lokanathana, Indrajit M. Patila, M. Navaneeth and Ranjit Thapa, Bhalchandra Kakade, Designing of stable and highly efficient ordered Pt2CoNi ternary alloy electrocatalyst: The origin of dioxygen reduction activity, Nano Energy, 2018, 43, 219–227. IF: 12.343
  2. Kaoru Ohno, Aaditya Manjanath, Yoshiyuki Kawazoe, Rikizo Hatakeyama, Fuminori Misaizu, Eunsang Kwon, Hiroshi Fukumura, Haruhiko Ogasawara, Yoichi Yamada, Chunyang Zhang, Naoya Sumi, Tomoo Kamigaki, Kazuhiko Kawachi, Kuniyoshi Yokoo, Shoichi Ono,Yasuhiko Kasama, “Extensive First-Principles Molecular Dynamics Study on the Li Encapsulation into C60 and Its Experimental Confirmation” Nanoscale, Accepted, 2017, IF: 7.367
  3. S. Sinthika, U. V. Waghmare and Ranjit Thapa, “First-principles identification of structural and electronic descriptors for graphene based catalysts”, Small, Accepted, 2017, IF: 8.643
  4. A. Rajkamal, S. Sinthika, Gunther Andersson, Ranjit Thapa, ”Bulk Phagraphene a new carbon allotrope as an anode material for Li-ion batteries”, Carbon, accepted, 2017, IF: 6.337
  5. Santhosh Kumar Nagarajan, Sathya Babu, Thirumurthy Madhavan. "Theoretical analysis of somatostatin receptor 5 with antagonists and agonists for the treatment of neuroendocrine tumors". Molecular Diversity. 2017, 21, 367-384. IF: 1.752.
  6. Santhosh Kumar Nagarajan, Sathya Babu, Honglae Sohn, Thirumurthy Madhavan. "3D-QSAR studies on indole and 7-azoindole derivatives as ROCK-2 inhibitors: An Integrative Computational Approach". Computational Biology and Chemistry. In Press, Accepted Manuscript. DOI: 10.1016/j.compbiolchem.2017.10.005, IF:1.331
  7. Ganigara Bindusree, Purushothaman Natarajan, Sukesh Kalva, Parani Madasamy. “Whole genome  sequencing of Oryza sativa L.cv. Seeragasamba identifies a new fragrance allele in rice”. PLoS ONE. 2017. IF : 2.806
  8. S. Ahadian, U.Naito, V.J. Surya, S. Darvishi, M. Estili, X.Liang, K. Nakajima, H. Shiku, Y. Kawazoe, and T. Matsue, Fabrication of poly(ethylene glycol) hydrogels containing vertically and horizontally aligned graphene using dielectrophoresis, Carbon 123, 460-470, 2017. IF : 6.337
  9. Fancy Qian Wang, Jie Liu, Xiaoyin Li, Qian Wang, Yoshiyuki Kawazoe, “Weak interlayer dependence of lattice thermal conductivity on stacking thickness of penta-graphene”, Appl. Phys. Lett. 111, 192102, 2017. IF : 3.411
  10. Fancy Qian Wang, Yaguang Guo, Qian Wang, Yoshiyuki Kawazoe, and Puru Jena, “Exceptional Thermoelectric Properties of Layered GeAs2”. Chem. Mater., 2017, 29, 9300–9307. IF : 9.466
  11. Yoshiyuki Kawazoe, Vladimir R.Belosludov, Ravil K.Zhdanov, Rodion V.Belosludov, “Polarons in endohedral Li+@C60- dimers and in 1D and 2D crystals”. Solid State Comm. 2017. 265, 1-5 IF: 1.554
  12. Ritesh Kumar Dubey and Sabana Parvin, An Investigation on Three Point Explicit Schemes and Induced Numerical Oscillations" accepted in Differential Equations and Dynamical Systems, Springer. doi.org/10.1007/s12591-017-0382-6
  13. B. Biswas, Ritesh Kumar Dubey,”Low dissipative entropy stable schemes using third order WENO and TVD reconstructions”, accepted in ACOM, 2017, IF: 1.316
  14. Ritesh Kumar Dubey, B. Biswas, An Analysis on Induced Numerical Oscillations by Lax-Friedrichs Scheme, Differential Equations and Dynamical Systems, Springer, 25 151-168, 2017.
  15. A. Ashwin, A. H. Arun Baby, M. Prakash, M. Hochlaf and P. M. Mareeswaran, A Combined Experimental and Theoretical Studies on p-Sulfonatocalix[4]arene Encapsulated 7-Methoxycoumarin. J.  Phys. Org. Chem. 2017, e3788. IF: 1.336
  16. M. Prakash, T. Lemaire, D. di Tommaso, N. H. de Leeuw, M. Lewerenz, M. Caruel, and S. Naili, Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach. Appl. Surf. Science, 2017 IF: 3.387
  17. D. di Tommaso, M. Prakash, T. Lemaire,  M. Lewerenz, N. H. de Leeuw, and S. Naili,Molecular Dynamics Simulations of Hydroxyapatite Nanopores in Contact with Electrolyte Solutions: The Effect of Nanoconfinement and Solvated Ions on the Surface Reactivity and the Structural, Dynamical and Vibrational Properties of Water. Crystals. 2017, 7, 57. IF: 2.075
  18. R. Dahmani, S. Ben Yaghlane, S. Boughdiri, M. Mogren Al-Mogren, M. Prakash and M. Hochlaf,  Insights on the Interaction of Zn2+cation with Triazoles: Structures, Bonding and Electronic Excitation and Applications. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (Manuscript Accepted) IF: 2.536
  19. E. Mathan Kumar, A. Rajkamal, Ranjit Thapa, First-principles study on dehydrogenation of MgH2: Layer dependent doping and screening based approach, Scientific Reports, 7, 15550, 2017, IF: 4.259
  20. A Bera, K Deb, T Bera, S Sinthika, Ranjit Thapa, B Saha, “Effect of Mg substitution in delafossite structured CuFeO2 thin film deposited on FTO coated glass substrate and its diode characteristics”, Thin Solid Films, 642, 2017, 316-323. IF: 1.879
  21. Puspendu Guha,; Arnab Ghosh, Ranjit Thapa, E. Mathan Kumar, “Ponnambalam, Sabari kirishwaran, Ranveer Singh, Rarlapalli Satyam, “Ag nanoparticles decorated molybdenum oxide structures: Growth, characterizations, DFT studies and their application for enhanced field emission" Nanotechnology, accepted, 2017. IF: 3.44
  22. Rajarshi Roy, Ranjit Thapa, Soubhik Chakrabarty, Arunava Jha, E. Mathan Kumar, Kalyan K. Chattopadhyay, “Role of oxygen functionality on the band structure evolution and conductance of reduced graphene oxide”, Chemical Physics Letters, 677, 2017, 80-86. IF: 1.815
  23. S. Nandhini, A. Rajkamal, Biswajit Saha and Ranjit Thapa, “First-Principles Identification of Site Dependent Activity of Graphene based Catalyst”, Molecular Catalysis, 432, 2017, 242 249. IF: 4.211
  24. Shatabda Bhattacharya, E. Mathan Kumar, Ranjit Thapa and Shyamal K. Saha, “Interlayer exchange coupling in Ni(OH)2/Graphene/Ni(OH)2 nanostructure using charge transfer effect at the interface”, Applied Physics Letter, 110, 2017, 032404. IF: 3.411
  25. Paramita Banerjee, Soubhik Chakrabarty, Ranjit Thapa, G.P. Das, “Exploring the catalytic activity of pristine T6[100] surface for oxygen reduction reaction: A first-principles study”, Applied Surface Science, 418, 2017, 56-63. IF: 3.387
  26. Soubhik Chakrabarty, Tisita Das, Paramita Banerjee, Ranjit Thapa, G. P. Das, “Electron doped C2N monolayer as efficient noble metal-free catalysts for CO oxidation”, Applied Surface Science, 418, 2017, 92-98 . IF: 3.387
  27. E. J. Moon, Q. He, S. Ghosh, B. J . Kirby, S. T. Pantelides, A. Y. Borisevich, and S. J. May, 'Structural delta-doping of octahedral rotations to control local magnetization in isovalent oxide superlattices', Phys. Rev. Lett. 2017, IF: 8.462
  28. Mehta, S. K., Ratnam, M. V., Sunilkumar, S. V., Narayana Rao, D., and Krishna Murthy, B. V., “Diurnal variability of the Atmospheric Boundary Layer height over a tropical station in the Indian Monsoon Region”, Atmos. Chem. Phys., 2017,17, 531-549. IF 5.114
  29. Sanjay Mehta, Devendra Ojha, Shyam Mehta, Devarajan Anand, Daggumati Narayana Rao, Vanmathi Annamalai, Aravindhavel Ananthavel, Saleem Ali, ”Thermodynamic Structure of the Convective Boundary Layer (CBL) over the Indian Monsoon Region during CAIPEEX campaigns”, acp-2017-323, Atmos. Chem. Phys, Accepted, 2017, IF 5.114
  30. Talem Rebeda Roy, Arijit Sen, “Charge transport behavior of 1D gold chiral nanojunctions”, Applied Surface Science, In Press, 2017, doi.org/10.1016/j.apsusc.2017.11.160. IF: 3.387
  31. Niraj Kumar, Shubrajit Bhaumik, Arijit Sen, A. Pooja Shukla, and S. D. Pathak, "One-pot synthesis and first-principles elasticity analysis of polymorphic MnO2 nanorods for tribological assessment as friction modifiers", RSC Advances 7, 34138-34148, 2017, IF: 3.108


  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 2016IF: 4.259
  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: 7.367
  3. S. Sinthika, Vala Surya Teja, Y. KawazoeRanjit 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: 7.504
  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: 3.44
  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: 3.582
  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, 2016IF: 2.019
  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, 2016IF: 2.019
  8.  M. Prakash and V. Subramanian, “Ab Initio and Density Functional Theory (DFT) Studies on Triflic Acid with Water and Protonated Water”. J. Mol. Mod2016, 22, 293. IF: 1.425
  9. Ritesh Kumar Dubey, Data dependent stability of Forward in Time and Centred in Space (FTCS) scheme for scalar hyperbolic equations, International Journal Of Numerical Analysis And Modeling, 13, 689-704, 2016. IF: 0.85
  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 1.244.
  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, 2016IF: 4.298
  12. 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: 5.318




  1. (2015U. N. Maiti, Ranjit Thapa, J. Lim, D. J. Li, S. O. Kim, Self-Size-Limiting Nanoscale Perforation of Graphene for Dense Heteroatom Doping,  ACS Applied Materials & Interface, 7, 25898, IF: 7.504
  2. S. Sinthika, E. Mathan Kumar, V. J. Surya, Y. Kawazoe, Noejung Park, K. Iyakutti, Ranjit Thapa, Activation of CO and CO2 on Homonuclear Boron Bonds of Fullerene-like BN Cages: First Principles Study,  Scientific Reports, 5, 17560, 2015. IF: 4.259
  3. S. Sinthika, Ranjit Thapa, Influence of enolate/epoxy configuration, doping and vacancy on the catalytic activity of graphene, RSC Advances 5, 93215, 2015. IF: 3.108
  4. Kusha Kumar Naik, Ruchita T. Khare, Rogerio V. Gelamo, Mahendra A. More, Ranjit Thapa, Dattatray J. Late,  Chandra Sekhar Rout, Enhanced electron field emission from NiCo2O4 nanosheet arrays, Material Research Express, 2, 2015. 095011. IF: 1.068
  5. Soubhik Chakrabarty, A. H. M. Abdul Wasey, Ranjit Thapa, G. P. Das, First principles design of divacancy defected graphene nanoribbon based rectifying and negative differential resistance device", AIP Advance, 5 (2015) 087163. IF: 1.568
  6. A. Samantara, D. Mishra, S. Suryawanshi, M. More, Ranjit Thapa, D. J. Late, B. K. Jena, C. S. Rout, “Facile synthesis of Ag nanowires-rGO composites and their promising field emission performance”, RSC Advance, 5 2015. 41887. IF: 3.108
  7. Dongbin Shin, Ranjit Thapa, Noejung Park, "An oxygen reduction catalytic process through superoxo adsorption states on n-type doped h-BN: a first-principles study", Current Applied Physics, 15, (2015) 727–732. IF: 1.971
  8. S. Nandy, Ranjit Thapa, M. Kumar, T. Som, N. Bundaleski, O. M.N.D. Teodoro, R. Martins, E. Fortunato, “Efficient Field Emission from Vertically Aligned Cu2O1δ(111) Nanostructure Influenced by Oxygen Vacancy”, Advance Functional Materials, 25, 2015 947–956. IF: 12.124
  9. S. Ratha, R. Khare, M. A. More, Ranjit Thapa, D. J. Late, C. S. Rout, "Field Emission properties of spinel ZnCo2O4 Microflowers", RSC Advance, 5, 2015. 5372-5378. IF: 3.108
  10. E. Mathan Kumar, S. Sinthika and Ranjit Thapa, "First principles guide to tune h-BN nanostructures as superior light element based hydrogen storage material: Role of bond exchange spillover mechanism", Journal of Materials Chemistry A, 3 (2015) 304-313. IF: 8.867
  11. Ranjit Thapa, Saurabh Ghosh, S. Sinthika S, E. Mathan Kumar, Noejung Park, "Magnetic, elastic and optical properties of zinc peroxide (ZnO2): First principles study", Journal of Alloys and Compounds, 620 (2015) 156-163. IF: 3.133
  12. P. Natarajan,  M. Parani, “First Complete Genome Sequence of a Probiotic Enterococcus faecium Strain T-110 and Its Comparative Genome Analysis with Pathogenic and Non-pathogenic Enterococcus faecium Genomes”, J. Genetics and Genomics, 2015, 42, 43-46. IF: 4.051
  13. K. Ranjith, Spectral formulation of the elastodynamic boundary integral equations for bi-material interfaces, Inter. J. Solids and Structures, 2015, 59, 29-36. IF: 2.76
  14. Sudheesh KP, Balaji R, Shahid KT, Parani M, Natarajan P ,”The complete chloroplast genome sequence of Indian mustard (Brassica juncea L.)”. Mitochondrial DNA. 27(6), 4622-4623. 2015. IF: 3.35


  1. K. K. Naik, R. Khare, D. Chakravarty, M. A. More, Ranjit Thapa, D. J. Late, C. S. Rout, Field Emission properties of ZnO Nanosheet Arrays, Applied Physics Letters, 105 (2014) 233101., IF: 3.411
  2. Dongbin Shin, S. Sinthika, Min Choi, Ranjit Thapa, Noejung Park, "Ab initio study of thin oxide-metal overlayers as an inverse catalytic system for dioxygen reduction with enhanced CO tolerance", ACS Catalysis, 4 (2014) 4074–4080. IF: 10.614
  3. D. Sen, Ranjit Thapa and K. K. Chattopadhyay, "A first-principles investigation of oxygen reduction reaction catalysis capabilities of As decorated defect graphene", Dalton Transactions, 43 (2014) 15038.  IF: 4.029
  4. SSinthika, E. Mathan Kumar, Ranjit Thapa, Doped h-BN monolayer as efficient noble metal-free catalysts for CO oxidation: role of dopant and water in activity and catalytic de-poisoning", Journal of Materials Chemistry A, 2 (2014) 12812 - 12820. IF: 8.867
  5. D. Sen, Ranjit Thapa, K. K. Chattopadhyay, "Rules of B-N doping in defect graphene sheet: A first-principles investigation of bandgap tuning and ORR catalysis capabilities", Chem Phys Chem, 15 (2014) 2542-2559. IF: 3.075
  6. G. Sandeep Kumar, Rajarshi Roy, Dipayan Sen, Uttam K. Ghorai, Ranjit Thapa,  Nilesh Mazumder, Subhajit Saha and Kalyan K. Chattopadhyay, "Amino-functionalized Graphene Quantum Dots: Origin of Tunable Hetrogeneous Photoluminescence" Nanoscale, 6 (2014) 3384-3391. IF: 7.367