Research Group Publications

• Vishal Mahesh Dhavale And Sreekumar Kurungot, Cu-Pt Nanocage with 3-D Electrocatalytic Surface as an Efficient Oxygen Reduction Electrocatalyst for Primary Zn-Air Battery, ACS Catalysis., 5 (3), 1445 - 1452 (2015), DOI:10.1021/cs501571e.
• Soumyajit Ghosh, Manish Kumar Mishra And Somnath Ganguly and Gautam R. Desiraju, Dual stress and thermally driven mechanical properties of the same organic crystal: 2,6-dichlorobenzylidene-4-fluoro-3-nitroaniline, J. Am. Chem. Soc., 137, 9912 - 9921 (2015).
• Manish Kumar Mishra And Upadrasta Ramamurty and Gautam R. Desiraju, Solid solution hardening of molecular crystals: Tautomeric polymorphs of omeprazole, J. Am. Chem. Soc., 137, 1794 - 1797 (2015), DOI:(Highlighted in spotlights on J. Am. Chem. Soc. publications, DOI: 10.1021/jacs.5b01539).
• Soumyajit Ghosh, ‡ Manish Kumar Mishra, ‡ Sourabh B. Kadambi And Upadrasta Ramamurty and Gautam R. Desiraju , Designing elastic organic crystals: Highly flexible polyhalogenated N-benzylidineanilines (‡These authors contributed equally to this work), Angew. Chem. Int. Ed., 54, 2674 - 2678 (2015).
• M. B. Avinash, Devaraj Raut, Manish Kumar Mishra And Upadrasta Ramamurty and T. Govindaraju, Bioinspired reductionistic peptide engineering for exceptional mechanical properties, Sci. Rep., 5, 16070 (2015), DOI:DOI: 10.1038/srep16070.
• Manish Kumar Mishra, Arijit Mukherjee And Upadrasta Ramamurty and Gautam R. Desiraju, Crystal chemistry and photomechanical behavior of 3,4-dimethoxycinnamic acid: Correlation between maximum yield in the solid state topochemical reaction and cooperative molecular motion, IUCrJ., 2, 653 - 660 (2015), DOI:(Highlighted article of the IUCrJ Journal) (Selected for scientific commentary on IUCrJ; DOI: 10.1107/S2052252515019922).
• Reda M. Mohamed, Manish Kumar Mishra, Laila M Al-Harbi And Mohammed S Al-Ghamdi and Upadrasta Ramamurty, Anisotropy in the mechanical properties of organic crystals: temperature dependence, RSC Adv., 5, 64156 - 64162 (2015).
• Manish Kumar Mishra And Upadrasta Ramamurty and Gautam R. Desiraju, Hardness alternation in ?,?-alkanedicarboxylic acids, Chem. Asian J., 10, 2176 - 2181 (2015), DOI:Highlighted in spotlights on Angew. Chem. Int. Ed. 32/2015 (DOI:10.1002/anie.201583213), Chem. Eur. J. 34/2015 (DOI: 10.1002/chem.201583413), ChemPlusChem 8/2015 (DOI: 10.1002/cplu.201580813) and ChemBioChem 12/2015 (DOI: 10.1002/cbic.201581213).
• Manish Kumar Mishra And Upadrasta Ramamurty and Gautam R. Desiraju , Bimodal nanoindentation response of the (001) face in crystalline sodium saccharin dihydrate, Maced. J. Chem. Chem. Eng., 34, 51 - 55 (2015).
• Reda M. Mohamed, Manish Kumar Mishra, Laila M. AL-Harbi, Mohammed S. Al-Ghamdi, Abdullah M. Asiri And Chilla Malla Reddy and Upadrasta Ramamurty, Temperature dependence of mechanical properties in molecular crystals, Cryst. Growth Des., 2015., 15, 2474 - 2479 (2015).
• Subhankar Saha, Lalit Rajput, Sumy Joseph, Manish Kumar Mishra And Somnath Ganguly and Gautam R. Desiraju, IR spectroscopy as a probe for C–HX hydrogen bonded supramolecular synthons, CrystEngComm., 17, 1273 - 1290 (2015).
• Palash Sanphui, Manish Kumar Mishra And Upadrasta Ramamurty and Gautam R. Desiraju, Tuning mechanical properties of pharmaceutical crystals with multicomponent crystals: Voriconazole as a case study, Mol. Pharmaceutics., 12, 889 - 897 (2015).
• V. Chaware, R. Deshmukh, C. Sarode, S. Gokhale And G. Phatak, Low-temperature sintering and microwave dielectric properties of Zn2SiO4 ceramic added with crystalline zinc borate, J. Electron. Mater., 44, 2312 (2015).
• GP Nayaka, J Manjanna, KV Pai, R Vadavi, SJ Keny And VS Tripathi, Recovery of valuable metal ions from the spent lithium-ion battery using aqueous mixture of mild organic acids as alternative to mineral acids, Hydrometallurgy., 151, 73 - 77 (2015), DOI:https://doi.org/10.1016/j.hydromet.2014.11.006 [I.F. 4.1].
• Rajesh Kanawade, Fanuel Mahari, Florian Klämpfl, Maximilian Rohde, Christian Knipfer, Katja Tangermann?Gerk, Werner Adler, Michael Schmidt And Florian Stelzle, Qualitative tissue differentiation by analysing the intensity ratios of atomic emission lines using laser induced breakdown spectroscopy (LIBS): prospects for a feedback mechanism for surgical laser systems, Journal of biophotonics., 8, 153 - 161 (2015).
• Chen Chen, Klämpfl Florian, Kanawade Rajesh, Riemann Max, Knipfer Christian, Stelzle Florian And Schmidt Michael, Recovering the superficial microvascular pattern via diffuse reflection imaging: phantom validation, Biomedical engineering online., 14, 1 - 14 (2015).
• P. Sengupta, R. K.Mishra, N.Soudamini, D. Sen, S. Mazumder, C.P.Kaushik, T.G.Ajithkumar And K.Banerjee, Study on fused/cast AZS refractories for deployment in vitrification of radioactive waste effluents, Journal of Nuclear Materials., 467(1), 144 (2015).
• Kavalakal Mathai Eldho, P. R. Rajamohanan, Ralf Anto, Neelima Bulakh, Ashish K. Lele And T. G. Ajithkumar, Insights into the Molecular Dynamics in Polysulfone Polymers from 13C Solid-State NMR Experiments, Journal of Physical Chemistry B., 119(34), 11287 (2015), DOI:10.1021/acs.jpcb.5b03103.
• M.Sankar, T.G.Ajithkumar, G.Sankar And P.Manikandan, Supported imidazole as heterogeneous catalyst for the synthesis of cyclic carbonates from epoxides and CO2, Catalysis Communications., 59, 201 (2015).
• T.Baskaran, R.Kumaravel, J.Christopher, T.G.Ajithkumar And A.Sakthivel, An environmentally friendly route for grafting of molybdenum carbonyl onto a diaminosilane-modified SBA-15 molecular sieve and its catalytic behaviour in olefin epoxidation, New Journal of Chemistry., 39(5), 3758 (2015).
• P.Sengupta, K.K.Dey, R.Halder, T.G.Ajithkumar, G.Abraham, R.K.Mishra, C.P.Kaushik And G.K.Dey, Vanadium in Borosilicate Glass, Journal of American Ceramic Society., 98(1), 88 (2015).
• S Bhowmick, S Chakraborty, A Das, PR Rajamohanan And N Das, Pyrazine-based organometallic complex: synthesis, characterization, and supramolecular chemistry, Inorganic Chemistry., 54, 2543 - 2550 (2015), DOI:https://pubs.acs.org/doi/abs/10.1021/ic502581x.
• S Bhowmick, S Chakraborty, A Das, S Nallapeta And N Das, Pyrazine Motif Containing Hexagonal Macrocycles: Synthesis, Characterization, and Host–Guest Chemistry with Nitro Aromatics, Inorganic Chemistry., 54, 8994 - 9001 (2015), DOI:https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5b01156.
• Shridhar H. Thorat, Sanjay Kumar Sahu, Manjusha V. Patwadkar, Manohar V. Badiger And Rajesh G. Gonnade, Drug–Drug Molecular Salt Hydrate of an Anticancer Drug Gefitinib and a Loop Diuretic Drug Furosemide: An Alternative for Multidrug Treatment, Journal of Pharmaceutical Sciences., 104, 4207 - 4216 (2015), DOI:https://doi.org/10.1002/jps.24651.
• S. H. Thorat And S. K. Sahu and R. G. Gonnade, Crystal structures of the pyrazinamide-p-amino­benzoic acid (1/1) cocrystal and the transamidation reaction product 4-(pyrazine-2-carboxamido)­benzoic acid in the molten state, Acta Cryst. Section C., C71, 1010 - 1016 (2015), DOI:https://doi.org/10.1107/S2053229615019828.
• Majid I. Tamboli Mysore S. Shashidhar Rajesh G. Gonnade Shobhana Krishnaswamy, Intramolecular Cyclization of Carbonate and Thiocarbonate Derivatives of myo?Inositol in the Solid State: Implications for Acyl Group Transfer Reactions in Molecular Crystals, Chemistry a European Journal., 21, 13676 - 13682 (2015), DOI:https://doi.org/10.1002/chem.201501480.
• Majid I. Tamboli, Vir Bahadur, Rajesh G. Gonnade* And and Mysore S. Shashidhar, Cocrystallization of 2,3-Dihydroxynaphthalene with Its para-, meta-, and ortho-Ditoluates: Insight into Cocrystal Formation and Clues for the Construction of Supramolecular Assemblies Capable of Intermolecular Acyl Group Transfer Reactivity, Cryst. Growth Des., 15, 1226 - 1232 (2015), DOI:10.1021/cg501620g.
• Ekta Sangtani, Sanjay K. Sahu, Shridhar H. Thorat, Rupesh L. Gawade, Kunal K. Jha, Parthapratim Munshi And and Rajesh G. Gonnade*, Furosemide Cocrystals with Pyridines: An Interesting Case of Color Cocrystal Polymorphism, Crystal Growth & Design., 15, 5858 - 5872 (2015), DOI:10.1021/acs.cgd.5b01240.
• A. Susan, V. Kaware And K. Joshi*, Multifaceted Thermodynamics of Pbn (n=16-24) Clusters: A Case Study, J. Phys. Chem. C., 119, 23698 - 23707 (2015), DOI:10.1021/acs.jpcc.5b05250.
  Thermodynamic response of small clusters is a challenging area of exploration, both experimentally, as well as theoretically. In this article, we study the thermodynamic behaviour of small Pb clusters (size 16--24) using Born Oppenheimer Molecular Dynamics. A new ground state structure is reported for Pb$_{20}$. Except Pb$_{21}$, all clusters fragment at temperatures above T$_{m[bulk]}$, and show no signs of melting. Characteristic behaviour like restricted diffusion and solid-solid transition is discussed in detail. Variation in the isomerization temperature of these clusters is explained using the bondlength analysis. Root mean square bondlength fluctuations (\deltarms) along with distribution of atoms about centre of mass of the cluster as a function of time and distance-energy plots are used to bring out the essential features of Pb cluster thermodynamics. Analysis carried out using these parameters, and their interpretation regarding state of the system, are discussed in detail. We highlight that it is not possible to define `liquid-state' for these small clusters, in the conventional frame of understanding.
• V Goyal, N Choudhary, K Singh And D Kaur, Structural and optical properties of (001)-oriented vanadium pentoxide nanorods, Nanomaterials and Energy., 1, 54 - 63 (2015).
• K Singh And D Kaur, Manifestation of martensitic phase transformation and magneto-caloric properties in high quality magnetron sputtered Ni–Mn–In//Si ultra thin films, Sensors and Actuators A: Physical., 236, 247 - 256 (2015).
• K Singh And D Kaur, Quantification of charge-to-strain mediated interface coupling transfiguration in FE/FSMA multiferroic heterostructures, Journal of Physics D: Applied Physics., 49, 035004 (2015).
• K Singh And D Kaur, Direct and converse magneto-electric coupling in ferromagnetic shape memory alloys based thin film multiferroic heterostructures, Applied Physics Letters., 107, 262901 (2015).
• Raghavan Prasanth, Peter Samora Owuor, Ravi Shankar, Jarin Joyner, Suppanat Kosolwattana, Sujin P Jose, Pei Dong, Vijay Kumar Thakur, Jung Hwi Cho And Manjusha Shelke, Eco-Friendly Polymer-Layered Silicate Nanocomposite–Preparation, Chemistry, Properties, and Applications, Eco-friendly Polymer Nanocomposites, In: Advanced Structured Materials by Springer, New Delhi., 74, 1 - 42 (2015).
• Krati Joshi, Iksha Singh, Kaliaperumal Selvaraj And Sailaja Krishnamurty, A DFT based assay for tailor-made terpyridine ligand - metal complexation properties, Molecular Simulation., 42, 618 (2015).
• Kamalika Ghatak, Turbasu Sengupta, Sailaja Krishnamurty And Sourav Pal, Computational investigation on the catalytic activity of Rh6 and Rh4Ru2 clusters towards methanol activation, Theoretical Chemistry Accounts., 134, 1597 (2015).
• N Sreekanth, Mohammed Azeezulla Nazrulla, TV Vineesh, Sailaja Krishnamurty And KL Phani, Metal-free boron-doped graphene for selective electroreduction of carbon dioxide to formic acid/formate, Chemical Communications., 51, 16061 - 16064 (2015).
• Krati Joshi And Sailaja Krishnamurty, Behaviour of ‘free-standing’hollow Au nanocages at finite temperatures: a BOMD study, Molecular Physics., 19-20, 2980 - 2991 (2015).
  Special Issue in Honour of Prof. Sourav Pal
• Subbiah Alwarappan Thazhe Veettil Vineesh, Mohammad Azeezulla Nazrulla, Sailaja Krishnamoorthy And Tharangattu N Narayanan, Synergistic effects of dopants on the spin density of catalytic active centres of N-doped fluorinated graphene for oxygen reduction reaction, Applied Materials Today., 1, 74 - 79 (2015).
• Chinmay G. Nardele, Vishal M. Dhavale, K. Sreekumar And S. K. Asha, Ionic conductivity probed in main chain liquid crystalline azobenzene polyesters, Journal of Polymer Science Part A: Polymer Chemistry., 53 (5), 629 - 641 (2015), DOI:10.1002/pola.27484.
• Sreekuttan M. Unni, Sarath Ramadas, Rajith Illathvalappil, Siddheswar N. Bhange And Sreekumar Kurungot, Surface Modified Single Wall Carbon Nanohorn as an Efficient Electrocatalyst for Platinum-Free Fuel Cell Cathode, Journal of Materials Chemistry A., 3, 4361 - 4367 (2015), DOI:10.1039/C4TA05092D.
• Chamundi P Jijil , Siddheshwar N. Bhange , Sreekumar Kurungot And R. Nandini Devi, Effect of B site coordination environment in the ORR activity in disordered brownmillerites Ba2In2-xCexO5+?, ACS Appl. Mater. Interfaces., 7 (5), 3041 - 3049 (2015), DOI:10.1021/am5087837.
• Anita S. Rewar, Rupesh S. Bhavsar, K. Sreekumar And Ulhas K. Kharul, Polybenzimidazole based polymeric ionic liquids (PILs): Effects of controlled degree of N-quaternization on physical and gas permeation properties, Journal of Membrane Science., 481, 19 - 27 (2015), DOI:10.1016/j.memsci.2015.02.004.
• Sreekuttan M. Unni, Juan M. Mora-Hernandez, Sreekumar Kurungot* And Nicolas Alonso- Vante*, CoSe2 supported on nitrogen-doped carbon nanohorn as methanol tolerant cathode for air breathing micro laminar flow fuel cells, ChemElectroChem., 2 (9), 1339 - 1345 (2015), DOI:10.1002/celc.201500154.
• Shyamapada Nandi, Vishal M. Dhavale, Sorout Shalini, Ulrike Werner-Zwanziger, Harpreet Singh, Sreekumar Kurungot And Ramanathan Vaidhyanathan, Lithium assisted proton conduction at 150°C in a microporous triazine-phenol polymer, Advanced Materials Interfaces., 2(16), 1500301 (2015), DOI:10.1002/admi.201500301.
• C. J. Hanson, M. R. Buck, K. Acharya, J. A. Torres, J. Kundu, X. Ma, S. Bouquin, C. E. Hamilton, H. Htoon And J. A. Hollingsworth, Matching Solid-State to Solution-Phase Photoluminescence for Near-Unity Down-Conversion Efficiency Using Giant Quantum Dots, ACS Appl. Mater. Interfaces., 7, 13125 - 13130 (2015), DOI:10.1021/acsami.5b02818.
• Somnath M. Kashid, Geun Young Jin And Sayan Bagchi* and Yung Sam Kim*, Cosolvent Effects on Solute?Solvent Hydrogen-Bond Dynamics: Ultrafast 2D IR Investigations, J. Phys. Chem. B., 119, 15334 - 15343 (2015).
• P. N. Anantharamaiah And P. A. Joy, Magnetic and magnetostrictive properties of aluminium substituted cobalt ferrite synthesized by citrate-gel method, Journal of Materials Science., 50, 6510 - 6517 (2015), DOI:10.1007/s10853-015-9211-x.
• R. Thimmappa, B. Paswan, P. Gaikwad, M. Devendrachari, H. M. N. Kotresh, R. M. Ramsundar, P. A. Joy And M. O. Thotiyil, Chemically Chargeable Photo Battery, Journal of Physical Chemistry C., 119, 14010 - 14016 (2015), DOI:10.1021/acs.jpcc.5b02871.
• N. Rumale, S. Arbuj, G. Umarji, M. Shinde, U. Mulik, P. A. Joy And D. Amalnerkar, Tuning magnetic behavior of nanoscale cobalt sulfide and its nanocomposite with an engineering thermoplastic, Journal of Electronic Materials., 44, 2308 - 2311 (2015), DOI:10.1007/s11664-015-3753-1.
• T. Thomas, B. P. Kanoth, C.M. Nijas, P. A. Joy. J M Joseph, N. Kuthirummal And E T Thachil, Preparation and characterization of flexible ferromagnetic nanocomposites for microwave applications, Materials Science and Engineering B., 200, 40 - 49 (2015), DOI:10.1016/j.mseb.2015.04.014.
• K. Govind Raj And P. A. Joy, Coconut shell based activated carbon-iron oxide magnetic nanocomposite for fast and efficient removal of oil spills, Journal of Environmental Chemical Engineering., 3, 2068 - 2075 (2015), DOI:10.1016/j.jece.2015.04.028.
• D Sengupta And A Chattopadhyay, Molecular dynamics simulations of GPCR–cholesterol interaction: An emerging paradigm, Biochim. Biophys. Acta (Biomembranes)., 1848, (2015), DOI:doi:10.1016/j.bbamem.2015.03.018.
• L Thukral, D Sengupta, A Ramkumar, D Murthy, N Agrawal And RS Gokhale, Molecular mechanism underlying recruitment and insertion of lipid-anchored LC3 protein into membranes, Biophys. J., 109, 2067 - 2078 (2015).
• X Prasanna, A Chattopadhyay And D Sengupta, Role of Lipid-mediated Effects in Beta2-adrenergic receptor Dimerization, Adv. Exp. Med. Biol., 842, 247 - 261 (2015).
• D. Vernekar And D.Jagadeesan*, Tunable acid-base bifunctional catalytic activity of FeOOH in an orthogonal tandem reaction, Catalysis Science and Technology., 5, 4029 - 4038 (2015), DOI:10.1039/C5CY00361J.
• DJ Late, CS Rout, D Chakravarty And S Ratha, A Perspective on Atomically Thin 2D Inorganic Layered Materials for Biosensor, Journal of Nanomedicine Research., 2 (1), (2015).
• S Ratha, R Khare, MA More, R Thapa, DJ Late And CS Rout, Field Emission properties of spinel ZnCo2O4 Microflowers, RSC Advances., 5, 5372 - 5378 (2015).
• D Chakravarty, MB Erande And DJ Late, Graphene Quantum dots as Enhanced Plant Growth Regulators: Effects on Coriander and Garlic plant, Journal of the Science of Food and Agriculture., 95 (13), 2772 - 2778 (2015).
• D Chakravarty And DJ Late, Microwave and Hydrothermal Synthesis of WSe2 micro/nanorods and its Application in Supercapacitor, RSC Advances., 5 (28), 21700 - 21709 (2015).
• SR Suryawanshi, AK Singh, M Deo, DJ Late, S Sinha And MA More, 3D Hetero-architecture of GdB6 nanoparticles on lessened cubic Cu2O nanowires: enhanced field emission behaviour, CrystEngComm., 17 (21), 3936 - 3944 (2015).
• AK Samantara, DK Mishra, SR Suryawanshi, MA More, R Thapa And DJ Late, Facile synthesis of Ag nanowires-rGO composites and their promising field emission performance, RSC Advances., 6 (52), 41887 - 41893 (2015).
• DJ Late, CS Rout, D Chakravarty And S Ratha, Emerging Energy Applications of Two-Dimensional Layered Materials, Canadian Chemical Transactions., 3 (2), 118 - 157 (2015).
• MK Jana, A Singh, DJ Late, C Rajamathi, K Biswas And C Felser, A combined experimental and theoretical study of the electronic and vibrational properties of bulk and few-layer Td-WTe2, 2015., , (2015).
• R Khare, DB Shinde, S Bansode, MA More, M Majumder And VK Pillai, Graphene nanoribbons as prospective field emitter, Applied Physics Letters., 106 (2), (2015).
• SR Suryawanshi, PS Kolhe, CS Rout, DJ Late And MA More, Spectral analysis of the emission current noise exhibited by few layer WS2 nanosheets emitter, Ultramicroscopy., 149, 51 - 57 (2015).
• D Chakravarty, P Kumar, VS Ugale And DJ Late, Microwave?Assisted Synthesis of Few?Layered TaTe2 and Its Application as Supercapacitor, European Journal of Inorganic Chemistry 2015., (9), 1598 - 1603 (2015).
• MK Jana, A Singh, DJ Late, CR Rajamathi, K Biswas And C Felser, A combined experimental and theoretical study of the structural, electronic and vibrational properties of bulk and few-layer Td-WTe2, arXiv preprint arXiv., 1502.04171, (2015).
• DJ Late, Temperature Dependent Phonon Shifts in Few-Layer Black Phosphorus, ACS Applied Materials & Interfaces., 7 (10), 5857 - 5862 (2015).
• D Chakravarty And DJ Late, Exfoliation of Bulk Inorganic Layered Materials into Nanosheets by the Rapid Quenching Method and Their Electrochemical Performance, European Journal of Inorganic Chemistry 2015., 11, 1973 - 1980 (2015).
• GR Navale, M Thripuranthaka, DJ Late And SS Shinde, Antimicrobial Activity of ZnO Nanoparticles against Pathogenic Bacteria and Fungi, JSM Nanotechnology & Nanomedicine., , (2015).
• RV Kashid, PD Joag, M Thripuranthaka, CS Rout, DJ Late And MA More, Stable Field Emission from Layered MoS2 Nanosheets in High Vacuum and Observation of 1/f Noise, Nanomaterials and Nanotechnology., 5, 1 - 6 (2015).
• PK Kannan, DJ Late, H Morgan And CS Rout, Recent Developments in 2D Layered Inorganic Nanomaterials for Sensing, Nanoscale., 7 (30), 13293 - 13312 (2015).
• DJ Late, Single-layer graphene doping through molecular interaction: field-effect transistor and atomic force microscopy investigations, Advanced Device Materials., 1 (2), 52 - 58 (2015).
• PS More, AV Shelke And DJ Late, Rapid Characterization of Oxidative Deterioration in Edible Oil by Optical Photospectrometry, Journal of Food and Dairy Technology., 3 (2), 7 - 12 (2015).
• PD Joshi, CS Rout, DJ Late And DS Joag, Photosensitive Field Emission study of SnS2 nanosheets, Journal of Vacuum Science & Technology., B 33, (2015).
• MB Erande, SR Suryawanshi, MA More And DJ Late, Electrochemically Exfoliated Black Phosphorus Nanosheets–Prospective Field Emitters, European Journal of Inorganic Chemistry., 19, 3102 - 3107 (2015).
• MK Jana, A Singh, DJ Late, CR Rajamathi, K Biswas And C Felser, A combined experimental and theoretical study of the structural, electronic and vibrational properties of bulk and few-layer Td-WTe2, Journal of Physics: Condensed Matter., 27 (28), (2015).
• SR Suryawanshi, P Bankar, MA More And DJ Late, Vapour-Liquid-Solid growth of one-dimensional In2Se3 nanostructures and its promising field emission behaviour, RSC Advances., 5 (80), 65274 - 65282 (2015).
• SR Bansode, RT Khare, MA More And DJ Late, One-pot thermal evaporation synthesis of CdS-RGO hetrostructure and its field emission study, Vacuum Nanoelectronics Conference (IVNC)., 28, 82 - 83 (2015).
• DJ Late, MB Erande, SR Suryawanshi And MA More, Black phosphorous nanosheets: Prospective field emitter, Vacuum Nanoelectronics Conference (IVNC)., 28, 94 - 95 (2015).
• RT Khare, MA More And DJ Late, Transition metal di-chalcogenides and their nanocomposite prospective field emitters, Vacuum Nanoelectronics Conference (IVNC)., 28, 98 - 99 (2015).
• SR Suryawanshi, DJ Late, MA More, AK Singh And S Sinha, Synthesis of GdB6 nanostructures using nanosecond (Nd: YAG) laser: Field emission investigation, Vacuum Nanoelectronics Conference (IVNC)., 28, 122 - 123 (2015).
• K Hareesh, RP Joshi, B Shateesh, K Asokan, D Kanjilal And DJ Late, Reduction of graphene oxide by 100 MeV Au ion irradiation and its application as H2O2 sensor, Journal of Physics D: Applied Physics., 48 (36), (2015).
• GR Navale, CS Rout, KN Gohil, MS Dharne, DJ Late And SS Shinde, Oxidative and Membrane stress-mediated antibacterial activity of WS2 and rGO-WS2 Nanosheets, RSC Advances., 5, (2015).
• PS Walke, VB Patil, IS Mulla And DJ Late, High performance single crystalline PbWO4 nanorod field effect transistor, Journal of Materials Science: Materials in Electronics., 26 (12), 10044 - 10048 (2015).
• KK Naik, RT Khare, RV Gelamo, MA More, R Thapa, DJ Late And CS Rout, Enhanced electron field emission from NiCo2O4 nanosheet arrays, Mater. Res. Express., 2, (2015).
• SR Suryawanshi, V Kaware, D Chakravarty, PS Walke, MA More And K Joshi, Pt-nanoparticle functionalized carbon nanoonions for ultra-high energy supercapacitors and enhanced field emission behaviour, RSC Advances., 5 (99), 80990 - 80997 (2015).
• SR Kadam, DJ Late, RP Panmand, MV Kulkarni, LK Nikam And SW Gosavi, Nanostructured 2D MoS2 honeycomb and hierarchical 3D CdMoS4 marigold nanoflowers for hydrogen production under solar light, Journal of Materials Chemistry., A 3 (42), 21233 - 21243 (2015).
• RT Khare, RV Gelamo, MA More, DJ Late And CS Rout, Enhanced field emission of plasma treated multilayer graphene, Applied Physics Letters., 107 (12), (2015).
• M Pawar, P Bankar, MA More And DJ Late, Ultra-thin V2O5 Nanosheets Based Humidity Sensor, Photodetector and Its Enhanced Field Emission Properties, RSC Advances., 5, 88796 - 88804 (2015).
• AS Pawbake, JO Island, E Flores, JR Ares, C Sanchez, IJ Ferrer And DJ Late, Ultra-thin V2O5 Nanosheets Based Humidity Sensor, Photodetector and Its Enhanced Field Emission Properties, ACS Applied Materials & Interfaces., 7 (43), 24185 - 24190 (2015).
• AS Pawbake, JO Island, E Flores, JR Ares, C Sanchez And IJ Ferrer, Temperature dependent Raman spectroscopy of titanium trisulfide (TiS3) nanoribbons and nanosheets, ACS Applied Materials & Interfaces., 7 (43), 24185 - 24190 (2015).
• UV Patil, CS Rout And DJ Late, Impedimetric humidity sensor based on ?-Fe2O3 nanoparticles, Advanced Device Materials., 1(3), 88 - 92 (2015).
• Kundan K. Singh, Mrityunjay k. Tiwari, Basab B. Dhar, Kumar Vanka And Sayam Sen Gupta, Mechanism of Oxygen Atom Transfer from FeV(O) to Olefins at Room Temperature, Inorganic Chemistry., 54(13), 6112 - 6121 (2015), DOI:10.1021/ic503053q.
• Nishamol Kuriakose And Kumar Vanka, Can main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation, Dalton Transaction., 45, 5968 - 5977 (2015), DOI:10.1039/C5DT01058F.
• Somnath M. Kashid, Pranab Deb, Tapas Haldar, Partha Pratim Roy And Sayan Bagchi*, Measuring equilibrium ultrafast structural and conformational dynamics in bio-molecules: A two dimensional infrared (2D-IR) spectroscopic approach, Sci. Lett., 4, 173 (2015).
• Raju Nanda, Dr. P. R. Rajamohanan And Anil Kumar, Experimental Signature of Microheterogeneity in Ionic Liquid–H2O Systems and Their Perturbation by Adding Li+ Salts: A Pulsed Gradient Spin-Echo NMR Approach, ChemPhysChem., 16, 2936 (2015).
• Anshu M. Singh And Anil Kumar, Kinetic and mechanistic investigations of the Baylis-Hillman reaction in Ionic Liquids, RSC Advances., 5, 2994 (2015).
• Shashi Kant Shukla and Anil Kumar, Dissociation of Equimolar Mixtures of Aqueous Carboxylic Acids in Ionic Liquids: Role of Specific Interactions, J. Phys. Chem. B., 119, 5537 (2015).
• Amit S. Nagare, Arpan Manna, Pramod D. Sonawane And Anil Kumar, The water-promoted Diels–Alder reaction in quaternary ammonium salts, J. Phys. Org. Chem., 28, 665 (2015).
• Raju Nanda And Anil Kumar, Phase Behavior, Diffusion, Structural Characteristics, and pH of Aqueous Hydrophobic Ionic Liquid Confined Media: Insights into Microviscosity and Microporsity in the [C4C4im][NTf2] + Water System, J. Phys. Chem. B., 119, 1641 (2015).
• Vijay Beniwal, Shashi K. Shukla And Anil Kumar , Deviation of polarity from linearity in liquid mixtures containing an ionic liquid, Physical Chemistry Chemical Physics., 17, 31613 (2015).
• Vijay Beniwal And Anil Kumar, Synergistic Effects and Correlating Polarity Parameters in Binary Mixtures of Ionic Liquids, ChemPhysChem., 16, 1026 (2015).
• Aryya Ghosh, Sourav Pal And Nayana Vaval, Lifetime of inner shell holes states of Ar(2p) and Kr(3d) using equation of motion coupled cluster method, J. Chem. Phys., 143, 024305 (2015).
• Sudip sasmal, Himadri Pathak Malay K Nayak And Nayana Vaval and Sourav Pal, Calculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled cluster framework, J. Chem. Phys., 143, 084119 (2015).
• S Sasmal, H Pathak, MK Nayak, Nayana Vaval And Sourav Pal, Implementation of the Z! vector method in the relativistic-coupled-cluster framework calculate first-order energy derivatives: Application to the SrF molecule, Phys. Rev. A., 91, 030503 (2015).
• H Pathak, BK Sahoo, T Sengupta, BP Das, Nayana Vaval And Sourav Pal, A relativistic equation-of-motion coupled-cluster investigation of the trends of single and double ionization potentials in the He and Be isoelectronic systems, Journal of Physics B:Atomic, Molecular and Optical Physics., 48, 115009 (2015).
• Achintya Dutta, Turbasu sengupta And Nayana Vaval and Sourav Pal, Electron attachemnt to DNA and RNA Nucleobases: An EOMCC investigation, International Journal of Quantum Chemistry., 115, 753 - 764 (2015).
• Achintya Dutta And Nayana Vaval and Sourav Pal, A new scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster calculations:Theory, implementation and examples, J. Chem. Phys., 142, 044113 (2015).
• Debarati Bhattacharya, Achintya Kumar Dutta, Jitendra Gupta And Sourav Pal, Perturbative order analysis of the similarity transformed Hamiltonian in Fock-space coupled cluster theory: Difference energy and electric response properties, Mol. Phys., 113, 2046 - 2060 (2015), DOI:10.1080/00268976.2015.1059509.
• Dar Manzoor And Sourav Pal, Reactivity and Catalytic Activity of Hydrogen Atom Chemisorbed Silver Clusters, J. Phys. Chem. A., 119, 6162 - 6170 (2015), DOI:10.1021/acs.jpca.5b01987.
• Turbasu Sengupta, Susanta Das And Sourav Pal, Oxidative addition of C-I bond on aluminum nanoclusters, Nanoscale., 7, 12109 - 12125 (2015), DOI:10.1039/C5NR02278A.
• Vishal Mahesh Dhavale, Santosh K Singh, Nadeema Ayasha, Sachin S Gaikwad And Sreekumar Kurungot , Nanocrystalline Fe-Fe2O3 Particle-Deposited N-doped Graphene as an Activity Modulated Pt-Free Electrocatalyst for Oxygen Reduction Reaction, Nanoscale., 7(47), 20117 - 20125 (2015), DOI:10.1039/C5NR04929F.
• Sreekuttan Maraveedu Unni, Rajith Illathvalappil, Siddheshwar N. Bhange, Hasna Puthenpediakkal And and Sreekumar Kurungot, Carbon Nanohorn-Derived Graphene Nanotubes as a Platinum-Free Fuel Cell Cathode, ACS Appl. Mater. Interfaces., 7 (43), 24256 - 24264 (2015), DOI:10.1021/acsami.5b07802.
• Mrigendra Dubey, Ashish Kumar, Vishal Mahesh Dhavale, Sreekumar Kurungot And Shankar Pandey , Can enantiomer ligands produce structurally distinct homochiral MOF?, CrystEngComm., 17, 8202 - 8206 (2015), DOI:10.1039/C5CE01180A.
• Santosh K. Singh, Vishal M. Dhavale And and Sreekumar Kurungot, Surface Tuned Co3O4 Nanoparticles Dispersed on Nitrogen Doped Graphene as an Efficient Cathode Electrocatalyst for Mechanical Rechargeable Zinc-Air Battery Application, ACS Appl. Mater. Interfaces., 7 (38), 21138 - 21149 (2015), DOI:10.1021/acsami.5b04865.
• Rajith Illathvalappil, Sreekuttan M. Unni And Sreekumar Kurungot, Layer-separated MoS2 bearing reduced graphene oxide formed by an in-situ intercalation-cum-anchoring route mediated by Co(OH)2 as a Pt-free electrocatalyst for oxygen reduction, Nanoscale., 7, 16729 - 16736 (2015), DOI:10.1039/C5NR04415D.
• Najrul Hussain, Ashwini Borah, Gitashree Darabdhara, Pranjal Gogoi, Vedikuyil Azhagan, Manjusha V. Shelke And Manash Ranjan Das , A green approach for decoration of Pd NPs on graphene nanosheets: An in-situ process for the reduction of C-C double bond and reusable catalyst for Suzuki cross-coupling reaction, New Journal of Chemistry., 39, 6631 - 6641 (2015).
• Asis K. Jana And Neelanjana Sengupta*, Aß Self-Association and Adsorption on a Hydrophobic Nanosurface: Competitive Effects and the Detection of Small Oligomers via Electrical Response, Soft Matter., 11(2), 269 - 279 (2015), DOI:10.1039/C4SM01845A.
• K. Anjali, T. G. Ajithkumar And P. A. Joy, Correlations between structure, microstructure, density and dielectric properties of the lead-free ferroelectrics Bi0.5(Na,K)0.5TiO3, Journal of Advanced Dielectrics., 5, 1550028 (2015), DOI:10.1142/S2010135X15500289.
• Bishnu P. Biswal, Sharath Kandambeth, Suman Chandra, Digambar Balaji Shinde, Saibal Bera, Suvendu Karak, Bikash Garai, Ulhas K. Kharul And Rahul Banerjee, Pore Surface Engineering in Porous, Chemically Stable Covalent Organic Frameworks for Water Adsorption, J. Mater Chem. A., 3, 23664 - 23669 (2015), DOI:10.1039/C5TA07998E.
• Sneha Menon And Neelanjana Sengupta*, Perturbations in inter-domain associations may trigger onset of pathogenic transformations in PrPC: insights from atomistic simulations, Molecular BioSystems., 11, 1443 - 1453 (2015), DOI:10.1039/C4MB00689E.
• Sneha B. Bansode, Kedar B. Batkulwar, Shrikant D. Warkad, Asis K. Jana, Neelanjana Sengupta And Mahesh J. Kulkarni*, Tolbutamide induces conformational change and promotes albumin glycation, RSC Advances., 5, 40070 - 40075 (2015), DOI:10.1039/C5RA03839A.
• S. Gupta, C. P. Vinod And D. Jagadeesan*, Preparation of mesoporous titanosilicate with isolated Ti active centers for cyclohexene oxidation, RSC Advances., 5, 92371 - 92377 (2015), DOI:10.1039/C5RA18044A.
• M. Mandal, T. Das, B. K. Grewal And D. Ghosh*, Feasibility of Ionization-Mediated Pathway for Ultraviolet-Induced Melanin Damage, J. Phys. Chem. B., 119(42), 13288 - 13293 (2015), DOI:10.1021/acs.jpcb.5b08750.
• S. R. Suryawanshi, V. Kaware, D. Chakravarty, P. Walke, M. A. More, K. Joshi, C. S. Rout And D. J. Late, Pt-Nanoparticle Functionalized Carbon Nano-onions for the Ultra-High Energy Supercapacitors and Enhanced Field Emission, RSC Advances., 5, 80990 - 80997 (2015), DOI:10.1039/C5RA12364J.
  In the present work, we have investigated the charge storage capacitive response and field emission behaviour of platinum (Pt) nanoparticles decorated on carbon nano onions (CNOs) and compared them with those of pristine carbon nano onions. The specific capacitance observed for Pt–CNOs is 342.5 F g?1, about six times higher than that of pristine CNOs, at a scan rate of 100 mV s?1. The decoration with Pt nanoparticles, without any binder or polymer separator on the CNO, leading to enhanced supercapacitance is due to easy accessibility of Na2SO4 electrolyte in the active material. The Density Functional Theory (DFT) calculations of these systems reveal enhancement in the Density of States (DOS) near the Fermi energy (EF) on account of platinum decoration on the CNOs. Furthermore, the field emission current density of ?0.63 mA cm?2 has been achieved from the Pt-CNOs emitter at an applied electric field of ?4.5 V ?m?1 and from the pristine CNOs sample current density of ?0.4 mA cm?2 has been achieved at an applied electric field of ?6.6 V ?m?1. The observed enhanced field emission behavior has been attributed to the improved electrical conductivity and increased emitting sites of the Pt–CNO emitter. The field emission current stability of the Pt–CNO emitter over a longer duration is found to be good. The observed results imply multifunctional potential of Pt–CNOs, as supercapacitor material in various next generation hybrid energy storage devices, and field emitters for next generation vacuum nano/microelectronic devices
• J. Dash, S. Ray, K. Nallappan, V. Kaware, N. Basutkar, R. G. Gonnade, A. V Ambade, Kavita Joshi And B. Pesala, Terahertz Spectroscopy and Solid-State Density Functional Theory Calculations of Cyanobenzaldehyde Isomers, The Journal of Physical Chemistry A., 119, 7991 - 7999 (2015), DOI:10.1021/acs.jpca.5b01942.
  Spectral signatures in the terahertz (THz) frequency region are mainly due to bulk vibrations of the molecules. These resonances are highly sensitive to the relative position of atoms in a molecule as well as the crystal packing arrangement. To understand the variation of THz resonances, THz spectra (2–10 THz) of three structural isomers: 2-, 3-, and 4-cyanobenzaldehyde have been studied. THz spectra obtained from Fourier transform infrared (FTIR) spectrometry of these isomers show that the resonances are distinctly different especially below 5 THz. For understanding the intermolecular interactions due to hydrogen bonds, four molecule cluster simulations of each of the isomers have been carried out using the B3LYP density functional with the 6-31G(d,p) basis set in Gaussian09 software and the compliance constants are obtained. However, to understand the exact reason behind the observed resonances, simulation of each isomer considering the full crystal structure is essential. The crystal structure of each isomer has been determined using X-ray diffraction (XRD) analysis for carrying out crystal structure simulations. Density functional theory (DFT) simulations using CRYSTAL14 software, utilizing the hybrid density functional B3LYP, have been carried out to understand the vibrational modes. The bond lengths and bond angles from the optimized structures are compared with the XRD results in terms of root-mean-square-deviation (RMSD) values. Very low RMSD values confirm the overall accuracy of the results. The simulations are able to predict most of the spectral features exhibited by the isomers. The results show that low frequency modes (<3 THz) are mediated through hydrogen bonds and are dominated by intermolecular vibrations.
• Vaibhav Kaware And Kavita Joshi, Partial Ionic Bonding in Homogeneous Sodium Clusters, arXiv., , (2015), DOI:http://arxiv.org/abs/1504.03816.
  In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes the electronic charge to accumulate on the surface, and the resulting charges on atoms range between +0.4 to -1.0 |e^-|. We also demonstrate that this disparity among effective charges on atoms is geometry dependent, such that atoms experiencing similar surrounding, have equal effective charge. It is speculated that this phenomenon will occur among other homogeneous clusters as well, and its extent will be defined by the valence electron delocalization
• A Pawar, S Deshpande, SM Gopal, TA Wassenaar, CA Athale And D Sengupta, Thermodynamic and Kinetic Characterization of Transmembrane Helix Association, Phys. Chem. Chem. Phys., 17, 1390 - 1398 (2015).
• doi:10.1016/bs.adplan.2015.06.001, Effect of Lipid Bilayer Composition on Membrane Protein Association, Adv Pl Lip Bil Lip., 22, 43 - 63 (2015), DOI:doi:10.1016/bs.adplan.2015.06.001.
• D. Jagadeesan* B. Joshi And P. Parameswaran, Chemical utilization of CO2 – A challenge for the sustainable world, Resonance., 20, 165 - 176 (2015).
• J. Seth, C. N. Kona, S. Das And B. L. V. Prasad, A simple method for the preparation of ultra-small palladium nanoparticle and their utilization for the selective hydrogenation of terminal alkyne groups, Nanoscale., 7, 872 - 876 (2015).
• Pandiaraj Sekar, Bihag Anothumakkool And Sreekumar Kurungot, 3-D Polyaniline Porous Layer Anchored Pillared Graphene Sheets: Enhanced Interface Joined with High Conductivity for Better Charge Storage Applications, ACS Appl. Mater. Interfaces., 7 (14), 7661 - 7669 (2015), DOI:10.1021/acsami.5b00504.
• Anand Pariyar; Gonela Kumar; Minal Bhunia; Suman Dey; Santosh Singh; Sreekumar Kurungot; Swadhin Mandal, Switching Closed Shell to Open Shell Phenalenyl: Towards Designing Electroactive Materials, J. Am. Chem. Soc., 137 (18), 5955 - 5960 (2015), DOI:10.1021/jacs.5b00272.
  Press Coverage of this work: http://www.thehindu.com/todays-paper/tp-national/csir-experts-study-how-cars-can-run-on-air/article7182456.ece http://www.thestatesman.com/mobi/news/science-and-tech/eco-friendly-cars-running-on-air-indian-scientists-show-the-way/61923.html http://www.business-standard.com/article/news-ians/eco-friendly-cars-running-on-air-indian-scientists-show-a-way-115050700407_1.html
• Biplab Manna, Bihag Anothumakkool, Aamod V. Desai, Partha Samanta, Sreekumar Kurungot And Sujit K. Ghosh, Coherent Fusion of Water Array and Protonated Amine in a Metal-Sulphate Based Coordination Polymer for Proton Conduction, Inorg. Chem., 54 (11), 5366 - 5371 (2015), DOI:10.1021/acs.inorgchem.5b00416.
• Bishnu Biswal, Anand Bhaskar, Rahul Banerjee And Ulhas K Kharul, Selective Interfacial Synthesis of Metal-Organic Frameworks on Polybenzimidazole Hollow Fiber Membrane for Gas Separation, Nanoscale., 7, 7291 - 7298 (2015), DOI:10.1039/C5NR00299K.
• Gobinda Das, Bishnu P. Biswal, Sharath Kandambeth, V. Venkatesh, Gagandeep Kaur, Matthew Addicoat, Thomas Heine, Sandeep Verma And Rahul Banerjee, Chemical Sensing in Two Dimensional Porous Covalent Organic Nanosheets, Chem. Sci., 6, 3931 - 3939 (2015), DOI:10.1039/C5SC00512D.
  The work has been highlighted in Chemical Science Blog.
• Pradip Pachfule, Sharath Kandambeth, Arijit Mallick And Rahul Banerjee, Hollow Tubular Porous Covalent Organic Framework (COF) Nanostructures, Chem. Commun., 51, 11717 - 11720 (2015), DOI:10.1039/C5CC04130A.
• Muntazir S Khan, Reddithota R Krupadam And Sourav Pal, Rational design and synthesis of dioxin imprinted polymer by non-covalent protocol based on computational approach, Journal of biosensors and bioelectronics (Communicated)., , (2015).
• Aryya Ghosh, Sourav Pal And Nayana Vaval, Lifetime of inner-shell hole states of Ar (2p) and Kr (3d) using equation-of-motion coupled cluster method, J. Chem Phys., 143, 024305 (2015).
• R. M. Ramsundar, J. Debgupta, V. K. Pillai And P. A. Joy, Co3O4 nanorods – efficient non-noble metal electrocatalyst for oxygen evolution at neutral pH, Electrocatalysis., 6, 331 - 340 (2015), DOI:10.1007/s12678-015-0263-0.
• Govind Raj And P. A. Joy, Cross over from 3D variable range hopping to the 2D weak localization conduction mechanism in disordered carbon with the extent of graphitization, Physical Chemistry Chemical Physics., 17, 16178 - 16185 (2015), DOI:10.1039/c5cp00329f.
• R. Lenin And P. A. Joy, Effect of Particle Size Distribution on the Thermal Conductivity of Decanoic Acid Stabilized Magnetite Nanofluids, Journal of Nanofluids., 4, 310 - 317 (2015), DOI:10.1166/jon.2015.1162.
• K. N. Jayaprabha And P. A. Joy, Citrate modified beta-cyclodextrin functionalised magnetite nanoparticles: A biocompatible platform for hydrophobic drug delivery, RSC Advances., 5, 22117 - 22125 (2015), DOI:10.1039/c4ra16044d.
• V. Sreeja, K. N. Jayaprabha And P. A. Joy, Water dispersible ascorbic acid coated magnetite nanoparticles for contrast enhancement in MRI, Applied Nanoscience., 5, 435 - 441 (2015), DOI:10.1007/s13204-014-0335-0.
• Sudip Sasmal, Himadri Pathak, Malaya K. Nayak, Nayana Vaval And Sourav Pal, Implementation of the Z-vector method in the relativistic-coupled-cluster framework to calculate first-order energy derivatives: Application to the SrF molecule, PHYSICAL REVIEW A (Rapid Communication)., 91, 030503(R) (2015).
• Sudip Sasmal, Himadri Pathak, Malaya K. Nayak, Nayana Vaval And Sourav Pal, Relativistic extended coupled cluster method for magnetic hyperfine structure constant, PHYSICAL REVIEW A., 91, 022512 (2015).
• Achintya Dutta, Nayana Vaval And Sourav Pal, A new scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster calculations:Theory, implementation and examples, J. Chem. Phys., 142, 044113 (2015), DOI:10.1063/1.4906233.
• Achintya Dutta, Turbasu sengupta, Nayana Vaval And Sourav Pal, Electron attachemnt to DNA and RNA Nucleobases: An EOMCC investigation, Int. J. Quantum. Chem., , (2015), DOI:10.1002/qua.24892.
• Achintya Dutta, Nayana Vaval And Sourav Pal, Assessment of low scaling approximations to EOM-CCSD method for ionization potential, J. Phys.Chem (Submitted)., , (2015).
• Aryya Ghosh; Sourav Pal And Nayana Vaval, Equation-of-Motion Coupled Cluster Method for the Core Hole and Double Core Hole Auger Decay, J. Phys. Chem. Lett. (submitted)., , (2015).
• Muntazir S Khan, Sourav Pal And Reddithota R, Computational Strategies For Understanding The Nature Of Interaction In Dioxin Imprinted Nanoporous Trappers, Journal of Molecular Recognition., , (2015), DOI:10.1002/jmr.2459.
• Himadri Pathak, Bijaya sahoo, Turbasu Sengupta, B. P. Das , Nayana Vaval And Sourav Pal, A Relativistic Equation-of-motion Coupled-Cluster Investigation of the Trends of Single and Double Ionization Potentials in the He and Be Isoelectronic Systems, J. Phys. B., 48, 111009 (2015).
• Sharath Kandambeth, V. Venkatesh, Digambar B. Shinde, Sushma Kumari, Arjun Halder, Sandeep Verma And Rahul Banerjee, Self-templated chemically stable hollow spherical covalent organic framework, Nature Commun., 6, 6786 (2015), DOI:10.1038/ncomms7786.
• T Wassenaar, K Pluhackova, A Moussatova, D Sengupta, S.J. Marrink, DP Tieleman And R Böckmann, High-Throughput Simulations of Dimer and Trimer Assembly of Membrane Proteins. The DAFT Approach, J. Chem. Theor. Comp., 11, 2278 - 2291 (2015), DOI:10.1021/ct5010092.
• B. Balanagulu K. Date, S. Datar And B. L. V. Prasad, Preparation of Ni3S2 and Ni3S2-Ni Nanosheets via Solution Based Processes, Cryst. Growth Des., 15, 2584 - 2588 (2015).
• P. Sahu And B. L. V. Prasad, Preparation of Ag(Shell)- Au(Core) nanoparticles by anti Galvanic Reactions: Are capping agents the "real heroes" of reduction?, Colloids and Surfaces A: Physicochemical and Engineering Aspects., 478, 30 - 35 (2015).
• Sumana, Kundu, R M Yadav, T. N. Narayanan, Manjusha V. Shelke, Robert Vajtai, P M Ajayan And K. Vijaymohanan, Synthesis of N, F and S Co-Doped Graphene Quantum Dots, Nanoscale., , (2015), DOI:10.1039/C5NR02427G.
• Najrul Hussain, Pranjal Gogoi, Vedi Kuyil Azhagan, Manjusha V. Shelke And Manash R. Das, Green synthesis of stable Cu(0) nanoparticles onto reduced graphene oxide nanosheets: a reusable catalyst for the synthesis of symmetrical biaryls from arylboronic acids under base-free conditions, catal. Sci. technol., 5, 1251 - 1260 (2015).
• Nishamol Kuriakose And Kumar Vanka, Can substituted allenes be highly efficient leaving groups in catalytic processes? A computational investigation, Journal of Computational Chemistry., 36(11), 795 - 804 (2015), DOI:10.1002/jcc.23855.
• Prakash Chandra, Dhananjay S. Doke, Shubhangi B. Umbarkar, Kumar Vanka And Ankush V. Biradar , Silica microspheres containing high density surface hydroxyl groups as efficient epoxidation catalysts, RSC Advances., 5(27), 21125 - 21131 (2015), DOI:10.1039/C5RA00374A.
• Manoj V. Mane, Masood A. Rizvi And Kumar Vanka, Computational Study of Metal Free Alcohol Dehydrogenation Employing Frustrated Lewis Pairs, Journal of Organic Chemistry., 80(4), 2081 - 2091 (2015), DOI:10.1021/jo5023052.
• Kundan K. Singh, Mrityunjay K. Tiwari, Munmun Ghosh, Chakadola Panda, Andrew Weitz, Michael P. Hendrich, Basab B. Dhar, Kumar Vanka And Sayam Sen Gupta, Tuning the Reactivity of FeV(O) toward C-?H Bonds at Room Temperature: Effect of Water, Inorganic Chemistry., 54(4), 1535 - 1542 (2015), DOI:10.1021/ic502535f.
• Valmik S. Shinde, Manoj V. Mane, Kumar Vanka, Arijit Mallick And Nitin T. Patil , Gold(I)?/Chiral Bronsted Acid Catalyzed Enantioselective Hydroamination-?Hydroarylation of Alkynes: The Effect of a Remote Hydroxyl Group on the Reactivity and Enantioselectivity, Chemistry - A European Journal., 21(3), 975 - 979 (2015), DOI:10.1002/chem.201405061.
• Bihag Anothumakkool, Siddheshwar N Bhange, Roby Soni And Sreekumar Kurungot , Novel scalable synthesis of highly conducting and robust PEDOT paper for high performance flexible solid-supercapacitor, Energy & Environmental Science., 8, 1339 - 1347 (2015), DOI:10.1039/C5EE00142K.
  This paper has been recommended as one of the HOT ARTICLES in March 2015 by the Editor.
• Dhanraj B Shinde, Vishal M Dhavale, Sreekumar Kurungot And Vijayamohanan K Pillai, Electrochemical preparation of nitrogen-doped graphene quantum dots and their size-dependent electrocatalytic activity for oxygen reduction, Bull. Mater. Sci., 38(2), 1 - 8 (2015).
• C. U. Ibeji And D. Ghosh*, Singlet triplet gaps in polyacenes : a delicate balance between dynamic and static correlation investigated by spin flip methods, Phys. Chem. Chem. Phys., 17, 9849 - 9856 (2015), DOI:10.1039/C5CP00214A.
• Digambar Balaji Shinde, Sharath Kandambeth, Pradip Pachfule, Raya Rahul Kumar And Rahul Banerjee, Bifunctional Covalent Organic Frameworks with Two Dimensional Organocatalytic Micropores, Chem. Commun., 51, 310 - 313 (2015), DOI:10.1039/C4CC07104B.
  Top 25 most downloaded ChemComm articles in last quarter of 2014
• S. I. Mondal, A. Dey, S. Sen, G. Naresh Patwari* And D. Ghosh* , Spectroscopic and Ab-Initio Investigation of 2,6-Difluorophenylacetylene-Amine Complexes: Coexistence of C–H--N and Lone-pair--pi Complexes and Intermolecular Columbic Decay, Phys. Chem. Chem. Phys., 17, 434 - 443 (2015), DOI:10.1039/C4CP03445G.
• Y. Shao, Z. Gan, E. Epifanovsky, A.T.B. Gilbert, M. Wormit, J. Kussmann, A.W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P.R. Horn, L.D. Jacobson, I. Kaliman, R.Z. Khaliullin, T. Kus, A. Landau, J. Liu, E.I. Proynov, Y.M. Rhee, R.M. Richard, M.A. Rohrdanz, R.P. Steele, E.J. Sundstrom, H.L. Woodcock III, P.M. Zimmerman, D. Zuev, B. Albrecht, E. Alguires, B. Austin, G.J.O. Beran, Y.A. Bernard, E. Berquist, K. Brandhorst, K.B. Bravaya, S.T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S.H. Chien, K.D. Closser, D.L. Crittenden, M. Diedenhofen, R.A. DiStasio Jr., H. Do, A.D. Dutoi, R.G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M.W.D. Hanson-Heine, P.H.P. Harbach, A.W. Hauser, E.G. Hohenstein, Z.C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R.A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C.M. Krauter, K.U. Laog, A. Laurent, K.V. Lawler, S.V. Levchenko, C.Y. Lin, F. Liu, E. Livshits, R.C. Lochan, A. Luenser, P. Manohar, S.F. Manzer, S.-P. Mao, N. Mardirossian, A.V. Marenich, S.A. Maurer, N.J. Mayhall, C.M. Oana, R. Olivares-Amaya, J.A. Parkhill, T.M. Perrine, R. Peverati, P.A. Pieniazek, A. Prociuk, D.R. Rehn, E. Rosta, N.J. Russ, N. Sergueev, S.M. Sharada, S. Sharmaa, D.W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, A.J.W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M.A. Watson, J. Wenzel, A. White, C.F. Williams, V. Vanovschi, S. Yeganeh, S.R. Yost, Z.-Q. You, I.Y. Zhang, X. Zhang, Y. Zhou, B.R. Brooks, G.K.L. Chan, D.M. Chipman, C.J. Cramer, W.A. Goddard III, M.S. Gordon, W.J. Hehre, A. Klamt, H.F. Schaefer III, M.W. Schmidt, C.D. Sherrill, D.G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A.T. Bell, N.A. Besley, J.-D. Chai, A. Dreuw, B.D. Dunietz, T.R. Furlani, S.R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D.S. Lambrecht, W.Z. Liang, C. Ochsenfeld, V.A. Rassolov, L.V. Slipchenko, J.E. Subotnik, T. Van Voorhis, J.M. Herbert, A.I. Krylov, P.M.W. Gill And M. Head-Gordon, Advances in molecular quantum chemistry contained in the Q-Chem 4 program package, Mol. Phys., 113, 184 - 215 (2015), DOI:10.1080/00268976.2014.952696.
  Q-Chem 4.2 paper with > 150 authors.
• Arijit Mallick, Bikash Garai, Matthew Addicoat, Petko St. Petkov, Thomas Heine And Rahul Banerjee, Solid State Organic Amine Detection in a Photochromic Porous Metal Organic Framework, Chem. Sci., 6, 1420 - 1425 (2015), DOI:10.1039/C4SC03224A.
  Selected as one of the 'hot articles' of January 2015 by the editor
• Santosh Kumar Singh , Vishal Mahesh Dhavale And Sreekumar Kurungot, Low-surface energy plane exposed Co3O4 nanocubes supported on nitrogen-doped graphene as an electrocatalyst for efficient water oxidation, ACS Appl. Mater. Interfaces., 7(1), 442 - 451 (2015), DOI:10.1021/am506450c.
• Sreekuttan M. Unni, Siddheshwar N. Bhange, Rajith Illathuvalappil, Nisha Mutneja, Kasinath R. Patil And Sreekumar Kurungot, Nitrogen induced surface area and conductivity modulation of carbon nanohorn and its function as an efficient metal-free oxygen reduction electrocatalyst for anion exchange membrane fuel cells, SMALL., 11(3), 352 - 360 (2015), DOI:10.1002/smll.201303892.
• Kamalika Ghatak, Turbasu Sengupta, Sailaja Krishnamurty And Sourav Pal, Computational Investigation on the Catalytic Activity of Rh6 and Rh4Ru2 Clusters Towards Methanol Activation, Theoretical Chemistry Accounts., 134, 1597 (2015).
• Mukta C. Tathavadekar, Shruti A. Agarkar, Onkar S. Game, Umesh P.Bansode, Sneha A. Kulkarni, Subodh G. Mhaisalkar And Satishchandra B. Ogale , Enhancing efficiency of perovskite solar cell via surface microstructuring: Superior grain growth and light harvesting effect, Solar Energy., , (2015).
• Malik Wahid, Golu Parte And Deodatta Phase and Satishchandra Ogale , Yogurt: A novel precursor for heavily nitrogen doped supercapacitor carbon, J. Mater. Chem. A., 3, 1208 - 1215 (2015), DOI:10.1039/C4TA06068G.
• Harshitha Barike Aiyappa, Subhadeep Saha, Pritish N Wadge, Rahul Banerjee* And Sreekumar Kurungot* , Fe (III) Phytate Metallogel as a Prototype Anhydrous, Intermediate Temperature Proton Conductor, Chemical Science., 6, 603 - 607 (2015), DOI:10.1039/C4SC02294G.
• Chandan Dey, Tanay Kundu, Harshitha Barike Aiyappa And Rahul Banerjee, Phosphate Enriched Polyoxometalate Based Ionic Salts for Proton Conduction, RSC Advances., 5, 2333 - 2337 (2015), DOI:10.1039/C4RA07598F.
• Harshitha Barike Aiyappa, Subhadeep Saha, Pritish Wadge, Rahul Banerjee And Sreekumar Kurungot , Fe (III) Phytate Metallogel as a Prototype Anhydrous, Intermediate Temperature Proton Conductor, Chem. Sci., 6, 603 - 607 (2015), DOI:10.1039/C4SC02294G.