SRM Supercomputer Center

Computational Science and Engineering

Acknowledgment: Authors thank SRM Supercomputer 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.   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.


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. A metallic peanut-shaped carbon nanotube and its potential for CO2 capture, Tianshan Zhao, Qian Wang, Yoshiyuki Kawazoe, Puru Jena, Carbon, 132 (2018) 249e256. IF: 7.082


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.  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


16.  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


17.  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


18.   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


19.  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, 2018, IF: 7.233


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.  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.


25.  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


26.  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.


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


28.  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


29.  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


30.  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


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


32.  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


33. 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


34.  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


35.  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