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. 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: 2.229.

2. 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. DOI: 10.1016/j.compbiolchem. 2017.10.005, IF:1.412

3. 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 : 2.766

4. 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 : 7.082

5. 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 : 3.495

6. 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 : 9.890

8. 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

9. B. Biswas, Ritesh Kumar Dubey,”Low dissipative entropy stable schemes using third order WENO and TVD reconstructions”, in doi.org/10.1007/s10444-017-9576-2, ACOM, 2017, IF: 1.439

10. 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.

11. 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: 1.591

12. 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: 4.439

13. 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: 2.144

14. M. Prakash, T. Lemaire, D. di Tommaso, N. H. de Leeuw, M. Caruel, M. Lewerenz and S. Naili, “Anisotropic Diffusion of Water Molecules at Hydroxyapatite Nanopores”. Phys. Chem. Minerals,2017, IF: 1.679

15. 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: 4.122

16. 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: 1.939

17. 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, doi.org/10.1088/1361-6528/aa82a8, 2017. IF: 3.404

18. 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: 1.686

19. S. Nandhini, A. Rajkamal, Biswajit Saha and Ranjit Thapa, “First-Principles Identification of Site Dependent Activity of Graphene based Catalyst”, Journal of Molecular Catalysis A Chemical, 432, 2017, 242 249. IF: 4.397

20. 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: 3.495

21. 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: 4.439

22. 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: 4.439

23. 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: 8.839

24. 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 5.509

25. 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, doi.org/10.5194/angeo-35-1361, 2017, IF 5.509

26. 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: 4.439

27. 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: 2.936

28. C. Airiau, J. M. Buchot, Ritesh Kumar Dubey, M. Fournié, J. P. Raymond, J. W. Calvo, ”Stabilization and best actuator location for the Navier-Stokes equations, SIAM Journal on Scientific Computing.,39, B993–B1020, 2017. IF: 2.046

29. Subramani Amutha, Arijit Sen, “Asymmetric Coulomb oscillation and giant anisotropic
magnetoresistance in doped graphene nanojunctions” Appl. Surf. Science, 2017, IF: 4.439