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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

Publications 2018

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, 43, 219–227, 2018, IF: 13.120

2. A metallic peanut-shaped carbon nanotube and its potential for CO2 capture, Zhao, T., Wang, Q.,
Kawazoe, Y., Jena, P. Carbon, 132, 2018, 249-256. IF: 7.082

3. De novo assembly of complete genome sequence of Bacillus subtilis from a probiotic capsule using Illumina sequencing, Natarajan Purushothaman and Parani Madasamy. Journal of Biotechnology, April 2018, IF: 2.533

4. Adil Lateef, Sudheesh K. Prabhudas, Purushothaman Natarajan, “RNA sequencing and de novo assembly of Solanum trilobatum leaf transcriptome to identify putative transcripts for major metabolic pathways”, Scientific Reports, 10.1038/s41598-018-33693-4, 2018, IF: 4.122

5. Copper-Catalyzed Ring-Expansion Cascade of Azirines with Alkynes: Synthesis of Multisubstituted Pyridines at Room Temperature, Chandragiri Sujatha, Chandra Shekar Bhatt, Mahesh Kumar Ravva, Anil K.suresh, and Kayambuamitharan, DOI: 10.1021/acs.orglett.8b01090. Org. Lett., 2018, 20 (11), pp 3241–3244 , IF: 6.492

6. Aniyush Juneja, G. Rajasekaran, “Effect of temperature and strain-rate on mechanical properties of graphene sheet with Stone-Thrower-Wales defects: A Molecular Dynamics Study”, IOP Conference Series: Mater. Sci. and Engg. 10.1088/1757-899X/402/1/012020, 2018.

7. A. Rajkamal, S. Sinthika, Gunther Andersson, Ranjit Thapa, ” Ring type and p electron occupancy decides the Li-ion storage properties of Phagraphene: An example of sp2 hybridized carbon structure”, Carbon, 2018, IF: 7.082

8. Bipolar Magnetic Materials Based on 2D Ni[TCNE] Metal–Organic Coordination Networks(Article) Chen, Y., Liu, J., Sun, Q., Kawazoe, Y., Jena, P. Advanced Electronic Materials, 4, 2018, IF: 5.466

9. Controlling surface charge and spin density oscillations by Dirac plasmon interaction
in thin topological insulators, M. Ameen Poyli, M. Hrtoň,I. A. Nechaev, A. Y. Nikitin, P. M. Echenique, V. M. Silkin, J. Aizpurua, and R. Esteban, DOI: 10.1103/PhysRevB.97.115420, Physical Review B 97, 115420, 2018, IF : 3.813

10. Origin of spin polarization in an edge boron doped zigzag graphene nanoribbon: a potential spin filter, Soubhik Chakrabarty, A H M Abdul Wasey, Ranjit Thapa and G P Das, Nanotechnology, 2018, IF:3.404

11. Extensive first-principles molecular dynamics study on Li encapsulation into C60 and its experimental confirmation , Ohno, K., Manjanath, A., Kawazoe, Y., Hatakeyama, R., Misaizu, F., Kwon, E., Fukumura, H., Ogasawara, H., Yamada, Y., Zhang, C., Sumi, N., Kamigaki, T., Kawachi, K., Yokoo, K., Ono, S., Kasama, Y, Nanoscale, 10, 2018, 1825-1836. IF: 7.233

12. Exploring new two-dimensional monolayers: pentagonal transition metal borides/carbides (penta-MB/Cs) Yangfan Shao, Mengmeng Shao, Yoshiyuki Kawazoe, Xingqiang Shi and Hui Pan,10.1039/C8TA00635K, J. Mater. Chem. A, 2018. IF: 9.931

13. Ritesh Kumar Dubey, Biswarup Biswas, Suitable diffusion for constructing non-oscillatory entropy stable schemes, Journal of computational Physics, 2018, IF: 2.864

14. S. Sinthika, U. V. Waghmare and Ranjit Thapa, “Structural and Electronic Descriptors of Catalytic Activity of Graphene-Based Materials”,DOI:10.1002/smll.201703609 Small, 2018, IF: 9.598

15. Polarons in endohedral Li+@C60 - dimers and in 1D and 2D crystals, Kawazoe, Y., Belosludov, V.R., Zhdanov, R.K., Belosludov, R.V., Solid State Communications, 265, 2017, 1-5. IF: 1.458

16. Anomalous Strength Characteristics of Stone-Thrower-Wales Defects in Graphene Sheet – A Molecular Dynamics Study, Aniyush Juneja and G. Rajasekaran , DOI: 10.1039/C8CP00499D, Physical Chemistry Chemical Physics, 2018, IF: 3.906

17. Screening of broad spectrum natural pesticides against conserved target arginine kinase in cotton pests by molecular modeling, Seethalakshmi Sakthivel, S. K. M. Habeeb, Chandrasekar Raman, J. Biomol Strct. Dyn, DOI:10.1080/07391102.2018.1447514,2018, IF: 3.107

18. Ozone storage capacity in clathrate hydrates formed by O3 + O2 + N2 + CO2 gas mixtures, Oleg S. Subbotin, Yulia Yu. Bozhko, Ravil K. Zhdanov, Kirill V. Gets, ab Vladimir R. Belosludov, ab Rodion V. Belosludov, Yoshiyuki Kawazoede, Phys. Chem. Chem. Phys. 2018. DOI: 10.1039/c8cp01595c . IF: 3.906

19. A. Bera, K, Deb, S. Sinthika, Ranjit Thapa, B. Saha, Chemical Modulation of Valence band in delafossite structured CuFeO2 thin film and its photoresponse, Materials Research Express, 5, 015909,2018. IF:1.151

20. Shekhar Bag, Shatabda Bhattacharya, Diptiman Dinda, M. V. Jyothirmai, Ranjit Thapa and Shyamal K. Saha, Observation of induced ferromagnetism and metal-insulator transition due to charge transfer effect in silver nanoparticle decorated MoS2, Physical Review B, Accepted, 2018. IF: 3.813

21. Jian-Tao Wang, Changfeng Chen, and Yoshiyuki Kawazoe, “Topological nodal line semimetal in an orthorhombic graphene network structure” Physical Review B, Accepted, 2018. IF: 3.813

22. Sanjeev Dwivedi, R. Uma, T.V. Lakshmi Kumar, M.S. Narayanan, Samir Pokhrel and R.H. Kripalani, “New spatial and temporal indices of Indian Summer Monsoon Rainfall, Theoretical and Applied Climatology”, doi.org/10.1007/s00704-018-2428-2, 2018, IF: 2.321

23. Y. Sheeba Sherlin , T.Vijayakumar, J.Binoy, S.D.D. Roy and V.S. Jayakumar, “Büchi's Model based Analysis of Local Anesthetic Action in Procaine Hydrochloride: Vibrational Spectroscopic Approach” Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Accepted, 2018, IF: 2.880

24. Weak interlayer dependence of lattice thermal conductivity on stacking thickness of penta-graphene, Wang, F.Q., Liu, J., Li, X., Wang, Q., Kawazoe, Y., Applied Physics Letters, 111, 2017, Article number 192102. IF: 3.495, Nature Index

25. Y. Sheeba Sherlin , T.Vijayakumar, J.Binoy, S.D.D. Roy and V.S. Jayakumar, “Structural, Bonding and Spectral Analysis of an anti-malarial drug 5-(4-chloro phenyl)-6-ethyl-2,4-pyrimidinediamine” Bulletin of Pure and Applied Sciences-Chemistry, 2018.

26. K. Iyakutti, R. Lavanya, R. Rajeswarapalanichamy, E. Mathan Kumar, Y. Kawazoe, “Theoretical insights into the minority carrier lifetime of doped Si-A computational study”, Journal of Applied Physics, doi.org/10.1063/1.5010045, 2018, IF: 2.176

27. Tunable Band Gaps of InxGa1- xN Alloys: From Bulk to Two-Dimensional Limit, V. Wang, Z. Q. Wu, Y. Kawazoe, and W. T. Geng, J. Phys. Chem. C, 2018, 122, 6930–6942. IF: 4.484

28. Exceptional Thermoelectric Properties of Layered GeAs2(Article) Wang, F.Q., Guo, Y., Wang, Q., Kawazoe, Y., Jena, P., Chemistry of Materials, 29, 2017, 9300-9307. IF: 9.890

29. A. Amudhavalli, R. Rajeswarapalanichamy, K. Iyakutti, “Half metallic ferromagnetism in Ni-based half Heusler alloys” Computational Materials Science, 2018, IF: 2.530

30. Z. Gouid, R. B. Said, M. A. Sanhoury, S. Boughdiri, M. Prakash, R. Linguerri, and M. Hochlaf, “Insights into the bonding between tributylphosphine chalcogenides and zinc(II)”, Theo. Chem. Acc, 2018, IF: 1.545

31. Unravelling the nature of binding of cubane and substituted cubanes within cucurbiturils: A DFT and NCI study, N. S. Venkataramanan, A. Suvitha, Y. Kawazoe, Journal of Molecular Liquids, 260, 2018, 18-29. IF: 3.929

32. 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 doi:10.1016/j.saa.2017.12.017, 2018, IF: 2.880

33. 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, 2018, IF: 1.591

34. Fabrication of poly(ethylene glycol) hydrogels containing vertically and horizontally aligned graphene using dielectrophoresis: An experimental and modeling study, Ahadian, S., Naito, U.b, Surya, V.J., Darvishi, S., Estili, M., Liang, X., Nakajima, K.h, Shiku, H., Kawazoe, Y., Matsue, T. Carbon 123, 2017, 460-470. IF: 7.082

35. M. Prakash,T. Vanidasan and V. Subramanian, “Guanidinium Cation – Water Clusters”. Theo. Chem. Acc., 2018, IF: 1.545

36. Ambika Ray, TanmoyBasu, Banarji Behera, Mathan Kumar, Ranjit Thapa, Pratibindhya Nayak, “Role of Gd-doping in conduction mechanism of BFO-PZO nanocrystalline composites: Experimental and first-principles studies”, Journal of Alloy and Compounds, Accepted, 2018. IF: 3.771

37. Yong Yangb, Fuchi Liua,Yoshiyuki Kawazoe, “Adsorption of water on fluorinated graphene”, Journal of Physics and Chemistry of Solids, doi.org/10.1016/j.jpcs.2018.08.030, 2018, IF: 2.207

38. Rajarshi Roy, Ranjit Thapa, Shibsankar Biswas,Subhajit Saha, Uttam Kumar Ghorai, Dipayan Sen, E.Mathan Kumar, Gundam Sandeep Kumar, Nilesh Mazumder and Kalyan Kumar Chattopadhyay, “Resonant energy transfer in van der Waal stacked MoS2 – functionalized graphene quantum dots composite with ab-initio validation”, Nanoscale, 2018, Accepted. IF: 7.367

39. Santhosh Kumar Nagarajan, Sathya Babu, Honglae Sohn, Panneer Devaraju and
Thirumurthy Madhavan, "Towards a better understanding of the interaction between Somatostatin receptor 2 (SSTR2) and its ligands: a structural characterization study using molecular dynamics and conceptual Density Functional Theory (DFT)", Journal of biomolecular Structure & Dynamics, 2018, doi: 10.1080/07391102.2018.1508368, IF: 3.107

40. Adsorption and diffusion of F2 molecules on pristine graphene, Yong Yang, Fu-Chi Liu, and Y. Kawazoe, Chin. Phys. B 27, (2018) 106801. IF: 1.312

41. Panneer SVK, Ravva MK, Mishra BK, Subramanian V, Sathyamurthy N, “Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation”, doi: 10.1007/s00894-018-3796-3, Journal Of Molecular Modeling, 2018, IF: 1.507

42. Vanshree Parey, M. V. Jyothirmai, E. Mathan Kumar, Biswajit Saha, N. K. Gaur, Ranjit Thapa Homonuclear B2/B3 doped carbon allotropes as a universal gas sensor: Possibility of CO oxidation and CO2 hydrogenation, Carbon, Accepted, 2018, IF: 7.082

43. Y. Sheeba Sherlin, T. Vijayakumar, J. Binoy, S.D.D. Roy, V.S. Jayakumar, “Büchi's model based analysis of local anesthetic action in procaine hydrochloride: Vibrational spectroscopic approach”, Spectr. Acta Part A: Molecular and Biomolecular Spectroscopy,10.1016/j.saa.2018.07.007, 2018, IF: 2.880

44. S Kamalakannan, M Prakash, G Chambaud, M Hochlaf, “Adsorption of Hydrophobic and Hydrophilic Ionic Liquids at the Au(111) Surface”, ACS Omega 3 (12), 18039-18051, 2018.

45. P Karthika, S Ganesan, A Thomas, TMS Rani, M Prakash, “Influence of synthesized thiourea derivatives as a prolific additive with tris (1, 10-phenanthroline) cobalt (II/III) bis/tris (hexafluorophosphate)/hydroxypropyl cellulose gel polymer electrolytes on dye-sensitized solar cells” Electrochimica Acta, 10.1016/j.electacta.2018.12.099, 2018. IF: 5.116

46. SKV Gohel, P Sanphui, GP Singh, K Bhat, M Prakash, “Lower melting pharmaceutical cocrystals of metaxalone with carboxamide functionalities”, Journal of Molecular Structure, 1178, 479-490, 2018, IF: 2.011

47. Room-temperature d0 ferromagnetism in carbon-doped Y2O3 for spintronic applications: A density functional theory study, Brahmananda Chakraborty, Prithwish K. Nandi, Yoshiyuki Kawazoe, and Lavanya M. Ramaniah, Phys. Rev. B. 97 2018 184411. IF: 3.813.

48. A. Amudhavalli, R. Rajeswarapalanichamy, K. Iyakutti, A.K. Kushwaha, “First principles study of structural and optoelectronic properties of Li-based half Heusler alloys, Computational Condensed Matter, 2018.