Research Group Publications

  • R. Ghosh, S. Ghosh And A. Das, Understanding the mechanism of amylin aggregation: From identifying crucial segments to tracing dominant sequential events to modeling potential aggregation suppressors, BBA - Proteins Proteom., 1871, 140866 (2023), DOI:
  • Niwesh Ojha, Kavita Thakkar, Abhinav Bajpai, Kavita Joshi And Sushant Kumar, Photoinduced CO2 and N2 Reductions on Plasmonically Enabled Gallium Oxide, Journal of Colloid and Interface Science., 629, 654 - 666 (2023), DOI:
    Ag-containing ZnO/?-Ga2O3 semiconductor, which exhibit reduced bandgap, increased light absorption, and hydrophilicity, have been found to be useful for photocatalytic CO2 reduction and N2 fixation by water. The charge-separation is facilitated by the new interfaces and inherent vacancies. The Ag@GaZn demonstrated the highest photocurrent response, about 20- and 2.27-folds that of the Ga and GaZn samples, respectively. CO, CH4, and H2 formed as products for photo-reduction of CO2. Ag@GaZn catalyst exhibited the highest AQY of 0.121% at 400nm (31.2W/m2). Also, Ag@GaZn generated 740 of NH4+ ions, which was about 18-folds higher than Ga sample. In situ DRIFTS for isotopic-labelled 13CO2 and 15N2 reaffirmed the photo-activity of as-synthesized catalysts. Density functional theory provided insight into the relative affinity of different planes of heterostructures towards H2O, CO2 and N2 molecules. The structure-photoactivity rationale behind the intriguing Ag@GaZn sample offers a fundamental insight into the role of plasmonic Ag and design principle of heterostructure with improved photoactivity and stability.
  • Indrapal Karbhal, Vikash Chaturvedi, Poonam Yadav, Apurva Patrike And Manjusha V. Shelke*, Template Directed Synthesis of Boron Carbon Nitride Nanotubes (BCN-NTs) and Their Evaluation for Energy Storage Properties, Advanced Materials Interfaces., , (2022), DOI:
  • Ashvini B. Deshmukh†, Madan R. Biradar†, Meenakshi D. Pawar, Sidhanath V. Bhosale* And Manjusha V. Shelke*, Flexible ultracapacitor device fabricated with an organic electrode material- naphthalene diimide nitrile/reduced graphene oxide, Journal of Energy Storage., 56, 106036 (2022).
  • Ajay Kumar, Kalaivani Chellappan, Aulia Nasution, Dnyandeo Pawar, Manoj Kumar Patel And Rajesh Kanawade, Diffuse reflectance-based spectroscopic technique for real-time estimation of localized blood oxygenation parameters from human fingertips: a preliminary study, Sensors & Diagnostics., 1, 1236 - 1242 (2022), DOI:
  • Vijayakrishnan Jeyavani and Shatabdi Porel Mukherjee*, Crystal Phase and Morphology-controlled Synthesis of Tungsten Oxide Nanostructures for Remarkably Ultrafast Adsorption and Separation of Organic Dyes, Inorganic Chemistry., 61, 18119 - 18134 (2022), DOI:DOI: 10.1021/acs.inorgchem.2c02715.
    IF 5.436 (2021), Simple inorganic routes for the synthesis of WO3 nanostructures with variable crystal phases, WO3·(H2O)0.5 and (NH4)0.33WO3, and their self-assembled structures as nanoplates and nanospheres, respectively, were reported. The morphologies and formation of nanoplates and nanospheres were controlled by changing the solvent amount (H2O/n-propanol) in the solvothermal reactions without any stabilizing agent or surfactant. The adsorption properties of the WO3 nanostructures were studied, and it was found that nanospheres show remarkably higher and ultrafast adsorption of methylene blue (MB) in comparison to nanoplates and commercial WO3. The adsorption isotherms, kinetics, mechanism, and reusability of (NH4)0.33WO3 nanospheres were systematically studied. The nanospheres exhibited an exceptionally high adsorption rate K2 of 17.24 g·mg–1·min–1 and the maximum adsorption capacity of 116 mg·g–1 for MB. The adsorption cycle of nanospheres was examined, and the removal efficiency of MB remained at ?98–99% even after three regeneration cycles. In addition, (NH4)0.33WO3 nanospheres exhibited excellent selective adsorption performance toward several cationic dyes, including MB, malachite green (MG), safranin O (SO), crystal violet (CV), and separate MO, a negatively charged dye, with a separation efficiency of 99.93 and 77.31% from binary and pentanary dye mixture solutions, respectively, at neutral pH.
  • Supriya Hanmant Gaikwad and Shatabdi Porel Mukherjee*, Synthesis of 2D MoO3-x/N-doped-Carbon Nanocomposite via in situ Carbonization of Layered (NH4)Mo3O9-(NH4)2Mo4O13-Organic Hybrid Nanomaterials for Exceptionally Efficient Adsorption and Separation of Organic Dye, Environmental Science: Nano (just accepted) Advance Article., , (2022), DOI:
    IF: 9.473 MoO3-x/N-doped-carbon (MoO3-x/N-C) nanocomposites with nanobelt structures were prepared by the in situ carbonization of the (NH4)Mo3O9–(NH4)2Mo4O13/oleylamine–oleic acid hybrids, and were designed using a two-step tailored nanoemulsion method followed by a solvothermal process. The MoO3?x/N-C nanocomposites possess high stability in a wide pH range of 1–11. In addition to the formation mechanism, detailed studies on adsorption properties, including adsorption isotherms, kinetics, mechanism, and reusability of the MoO3-x/N-C nanocomposites were systematically studied. The effects of various parameters on the adsorption characteristics, such as adsorbate concentration, contact time, pH, and temperature, were also evaluated. The detailed investigation of the kinetics and adsorption mechanism of MB from an aqueous solution showed that the adsorption process follows a pseudo-second-order kinetics and intraparticle diffusion model. The adsorption isotherm study demonstrated that the Langmuir isotherm model could illustrate the experimental data with a maximum adsorption capacity value of ?1360 mg g-1, which turns out to be the highest among the previously reported adsorbents based on MoO3 nanomaterials, and is attributed to multiple adsorption mechanisms including electrostatic, pi-pi stacking, and H-bonding interactions between the MB dye and the MoO3-x/N-C nanocomposites. Thermodynamic analysis suggested that MB adsorption onto the MoO3-x/N-C nanocomposites was spontaneous and endothermic. Additionally, the adsorption and desorption cycles were examined for 100 ppm aqueous MB solution, where the removal efficiency by the MoO3-x/N-C nanocomposites remained at ~99% even after four regeneration cycles. Furthermore, the MoO3-x/N-C nanocomposites could selectively adsorb MB from a binary solution mixture containing two times higher concentrations of an anionic dye, methyl orange (MO), and the separation efficiency obtained was ~99% at neutral pH. More significantly, the MoO3-x/N-C nanocomposites could successfully and simultaneously adsorb several cationic dyes, including MB,malachite green (MG), crystal violet (CV), safranin O (SO), and separate an anionic dye, MO, from quaternary and pentanary dye mixture solutions with a separation efficiency of ~75% and 62%, respectively, at neutral pH. To the best of our knowledge, the effective separation of a single component by molybdenum oxide-based nanomaterials via a simple batch separation technique from a four/five-component mixed interfering analyte, close to a real matrix system, in an aqueous medium at neutral pH has not been reported so far. Therefore, the MoO3-x-based nanocomposite could be a new promising material for application in dye wastewater treatment.
  • K. Asokan, † M. K. Patil, † S. P. Mukherjee, * S. B. Sukumaran And * T. Nandakumar. (†Authors contributed equally), Scalable Mechanochemical Synthesis of Beta-Ketoenamine-linked Covalent Organic Frameworks for Methane Storage, Chemistry - An Asian Journal (just accepted)., , (2022), DOI:
    IF : 4.568; In the current scenario of increased pollution and releasing toxic gases by burning petroleum products, switching to natural gas is more promising for reducing CO2 emissions and air pollutants. Hence, research on Liquefied Natural Gas and Compressed Natural Gas is gaining more value. However, natural gas primarily consists of CH4, which has less energy density than conventional fuels. Interestingly, since the C?H ratio of CH4 gas is 1?:?4, it is easily combustible, gives less carbon footprint, and reduces unburnt hydrocarbon pollution. Hence, research on storing and transporting CH4 has utmost importance, and porous materials are one of the suitable candidates for storing CH4. Herein we report the scalable synthesis of highly porous and crystalline covalent organic frameworks for storing CH4 at room temperature and pressure. Two COFs, namely, Tp-Azo and Tp-Azo-BD(Me)2, synthesized in 1?kg at ?45?g batch scale using a Planetary mixer, displayed a maximum BET surface area of around 3345?m2/g, and 2342?m2/g and CH4 storage of 174.10?cc/cc and 151?cc/cc, respectively. A comparison of the CH4 sorption of Tp-Azo and Tp-Azo-BD(Me)2 COFs synthesized in different batches has a variation of only ±5?cc/cc and shows the consistency in bulk scale synthesis of COFs. The cyclic equilibrium CH4 adsorption studies showed the COFs are stable with consistent CH4 adsorption and desorption cycles. The present study is a step towards the scalable mechanochemical synthesis of COFs for gas storage applications.
  • V. Tammara And A Das, Governing dynamics and preferential binding of the AXH domain influence the aggregation pathway of Ataxin?1, Proteins: Struct. Funct. Bioinf., , (2022), DOI:
  • H Bhagavatula, A Sarkar, B Santra And A Das, Scan-Find-Scan-Model: Discrete Site-Targeted Suppressor Design Strategy for Amyloid-?, ACS Chemical Neuroscience., 13, 2191 - 2208 (2022), DOI:
  • Singh A K, Kavungathodi M F M, Mozer A J, Krishnamoorthy K And Nithyanandhan J, Solvent Dependent Functional Aggregates of Unsymmetrical Squaraine Dyes on TiO2 Surface for Dye-Sensitized Solar Cells, Langmuir., 38, xxxx - xxxx (2022), DOI:10.1021/acs.langmuir.2c02469.
  • Bogalera Papaiah Shivamurthy, Marulasiddappa Thripuranthaka, Manjusha V. Shelke And Girish Praveen Nayaka*, Formation of the Secondary Phase Domain by Multi-Cation Substitution for the Superior Electrochemical Performance of Spinel Cathodes for High-Voltage Li-Ion Batteries, ACS Appl. Energy Mater., , (2022), DOI:
  • Kundan Wasnik, Meenakshi Pawar, Leya Rose Raphael, Abhilash Pullanchiyodan, Manjusha Shelke* And Prasanth Raghavan*, MXenes: Advances in the Synthesis and Application in Supercapacitors and Batteries, Journal of Materials Research., , (2022), DOI:
  • B. P. Shivamurthy, M. Thripuranthaka, Manjusha V. Shelke And and G P Nayaka*, Formation of the Secondary Phase Domain by Multi-Cation Substitution for the Superior Electrochemical Performance of Spinel Cathodes for High-Voltage Li-Ion Batteries, ACS Applied Energy Materials., , (2022), DOI: [I. F. 6.9].
  • Prasanth Raghavan, Jou-Hyeon Ahn And Manjusha Shelke , The role of 2D material families in energy harvesting: An editorial overview, Journal of Materials Research., , (2022), DOI:
  • Naeemakhtar Momin, J. Manjanna, Satoru Kobayashi, T. Aruna And Senthil Kumarc and G. P. Nayaka, Synthesis and ionic conductivity of calcium-doped ceria relevant to solid oxide fuel cell applications, Materials Advances., , (2022), DOI:DOI: 10.1039/d2ma00868h.
  • N V Dambhare, A Sharma, C Mahajan And Arup K Rath*, Thiocyanate and Thiol Functionalized p-Doped Quantum Dot Colloids for the Development of Bulk Homojunction Solar Cells, Energy Technol., 10, 2200455 (2022).
  • J Bera, A Betal, A Sharma, Arup K. Rath And S Sahu, Colloidal MoS2 quantum dots for high-performance low power resistive memory devices with excellent temperature stability, Appl. Phys. Lett., 120, 253502 (2022).
  • J Bera, A Betal, A Sharma, U Shankar, Arup K. Rath And S Sahu, CdSe Quantum Dot-Based Nanocomposites for Ultralow-Power Memristors, ACS Appl. Nano Mater., 5, 8502 - 8510 (2022).
  • A Betal, J Bera, A Sharma, Arup K. Rath And S Sahu, Composition and Surface Morphology Invariant High On–Off Ratio from an Organic Memristor, ACS Appl. Electron. Mater., 5, 1109 - 1116 (2022).
  • Acharya N And Jha SK, Dry molten globule-like intermediates in protein folding, function and disease, J. Phys. Chem. B., IN PRESS, (2022).
  • Doke AA And Jha SK, Effect of in-vitro solvation condition on inter and intra-molecular assembly of full-length TDP-43, J. Phys. Chem. B., 126, 4799 - 4813 (2022).
  • Varchaswal Kashyap, Ajmal Pandikassala, Gourav Singla, Tuhin Suvra Khan*, M. Ali Haider, C. P. Vinod* And Sreekumar Kurungot*, Unravelling the Faradaic Electrochemical Efficiencies over Fe/Co Spinel Metal Oxides using Surface Spectroscopy and Microscopy Techniques, Nanoscale., Just Accepted Manuscript, (2022), DOI:10.1039/D2NR04170G.
  • Maria Kurian, Meena Ghosh, Vidyanand Vijayakumar, Priyanka Pandinhare Puthiyaveetil, Arun Torris And Sreekumar Kurungot, Influence of Ice Templating on Oxygen Reduction Catalytic Activity of Metal-Free Heteroatom-Doped Mesoporous Carbon Derived from Polypyrrole for Zinc–Air Batteries, Energy Technology., Just Accepted Manuscript, (2022), DOI:10.1002/ente.202200840.
  • Singh A K, Sudhkar V, Bisht R, Javaregowda B H, Krishnamoorthy K And Nithyanandhan J, Modular TiO2-Squaraine Dyes/Electrolyte Interface for the Dye-Sensitized Solar Cells with Cobalt Electrolyte, ChemPhotoChem., manuscript accepted, (2022), DOI:10.1002/cptc.202200171.
  • Geeta Pandurang Kharabe, Narugopal Manna, Ayasha Nadeema, Santosh K Singh, Shweta Mehta, Aathira Nair, Kavita Joshi And Sreekumar Kurungot, A pseudo-boehmite AlOOH supported NGr composite-based air electrode for mechanically rechargeable Zn-air battery applications, Journal of Materials Chemistry A., 10, 10014 - 10025 (2022), DOI:
    Both mechanically and electrically rechargeable zinc-air batteries (ZABs) have received much interest due to their high energy density and suitability for mobile and stationary applications. However, their commercialization has been impeded by the lack of robust, low-cost and environmentally benign catalyst materials that can be easily scaled up. In this context, the present work introduces a new type of transition metal-free catalytic material (AlOOH/NGr) by anchoring the pseudo-boehmite phase of aluminium oxyhydroxide (AlOOH) nanosheets over nitrogen-doped graphene (NGr) via a single-step and straightforward hydrothermal process. Furthermore, density functional theory (DFT) based computation demonstrates that the nucleation of AlOOH starts from the N-sites and points towards the strong surface interaction between AlOOH and NGr via doped nitrogen. AlOOH/NGr consisting of thin layered pseudo-boehmite sheets uniformly distributed over NGr has displayed an oxygen reduction reaction onset potential of 0.83 V and a half-wave potential of 0.72 V, along with good catalytic durability in alkaline medium. With this, AlOOH/NGr, when used as an air electrode for fabricating a primary Zn-air battery, the system has exhibited an open circuit voltage of ?1.27 V with a flat discharge profile at a current rate of 10 mA cm?2. The fabricated system delivered a specific capacity of ?720 mA h g?1 and a high power density of 204 mW cm?2 and is comparable to the counterpart system based on the state-of-the-art Pt/C (20 wt% Pt) cathode. Additionally, the homemade battery was able to maintain its performance after 4 times of mechanical recharging of the battery, which lasted for more than 35 h at a discharge current density of 10 mA cm?2. Thus, we have uncovered the potential of an earth-abundant metal-based catalytic system for fabricating and demonstrating a robust mechanically rechargeable zinc-air battery.
  • Siddharth Ghule, Soumya Ranjan Dash, Sayan Bagchi, Kavita Joshi And Kumar Vanka, Predicting the Redox Potentials of Phenazine Derivatives Using DFT-Assisted Machine Learning, ACS omega., 7, 11742 - 11755 (2022), DOI:
    This study investigates four machine-learning (ML) models to predict the redox potentials of phenazine derivatives in dimethoxyethane using density functional theory (DFT). A small data set of 151 phenazine derivatives having only one type of functional group per molecule (20 unique groups) was used for the training. Prediction accuracy was improved by a combined strategy of feature selection and hyperparameter optimization, using the external validation set. Models were evaluated on the external test set containing new functional groups and diverse molecular structures. High prediction accuracies of R2 > 0.74 were obtained on the external test set. Despite being trained on the molecules with a single type of functional group, models were able to predict the redox potentials of derivatives containing multiple and different types of functional groups with good accuracies (R2 > 0.7). This type of performance for predicting redox potential from such a small and simple data set of phenazine derivatives has never been reported before. Redox flow batteries (RFBs) are emerging as promising candidates for energy storage systems. However, new green and efficient materials are required for their widespread usage. We believe that the hybrid DFT-ML approach demonstrated in this report would help in accelerating the virtual screening of phenazine derivatives, thus saving computational and experimental costs. Using this approach, we have identified promising phenazine derivatives for green energy storage systems such as RFBs.
  • Kavita Joshi And Shweta Mehta, From molecular adsorption to decomposition of methanol on various ZnO facets: A periodic DFT study, Applied Surface Science., 602, 154150 (2022), DOI:
    Methanol is an interesting and important molecule to study because of its potential to replace existing fuels. It is also a prominent hydrogen source which can be used to generate hydrogen in-situ. ZnO is widely used as catalyst in synthesis of methanol from CO2 at industrial scale. In this work, we demonstrate that the same catalyst could be used for MeOH decomposition. We have investigated interaction of methanol with various flat and stepped facets of ZnO by employing Density Functional Theory (DFT). Two flat [(100) and (110)] and two stepped [(103) and (112)] facets are studied in detail for methanol adsorption. Chemisorption of MeOH with varying strength is common to all four facets. Most importantly spontaneous dissociation of O-H bond of methanol is observed on all facets except (110). Our DFT calculations reveal that molecular adsorption is favored on flat facets, while dissociation is favored on step facets. Also, (100) facet undergoes substantial reconstruction upon MeOH adsorption. Activation of C-H bond along with strengthening of C-O bond on ZnO facets suggest partial oxidation of methanol. With our DFT investigations, we dig deeper into the underlying electronic structure of various facets of ZnO and provide rationale for the observed facet dependent interaction of ZnO with MeOH.
  • Meema Bhati, Jignesh Dhumal And Kavita Joshi, Lowering the C-H Bond Activation Barrier of Methane Using SAC@Cu(111): A Periodic DFT Investigations, The New Journal of Chemistry., 46, 70 - 74 (2022), DOI:
    Methane has long captured the world's spotlight for being the simplest and yet one of the most notorious hydrocarbon. Exploring its potential to be converted into value added products has raised a compelling interest. In the present work, we have studied the efficiency of Single-Atom Catalysts (SACs) for methane activation employing Density Functional Theory (DFT). The Climbing Image-Nudged Elastic Bond (CI-NEB) method is used in tandem with the Improved Dimer (ID) method to determine the minimum energy pathway for the first C-H bond dissociation of methane. Our study reported that the transition-metal doped Cu(111) surfaces enhance adsorption, activate C-H bond, and reduce activation barrier for first C-H bond cleavage of methane. The results suggest Ru/Co/Rh doped Cu(111) as promising candidates for methane activation with minimal activation barrier and less endothermic reaction. For these SACs, the calculated activation barriers for first C-H bond cleavage are 0.17 eV, 0.24 eV, and 0.26 eV respectively, which is substantially lower than 1.13 eV, the activation barrier for Cu(111).
  • Aathira Nair, Nivedita Kenge And Kavita Joshi, Role of facet in the competitive pathway of ethylene epoxidation, Surface Science., 716, 121954 (2022), DOI:
    Ethylene epoxide (EtO) is used as raw material for a broad range of products from pharmaceuticals and plastics to paints and adhesives. Although the reaction of ethylene interacting with preadsorbed oxygen on Ag surface is known for decades, the underlying mechanism of EtO formation is not completely understood. Successful investigation of oxametallacycle (OMC) intermediate common to selective as well as non-selective path- ways has ensured at least 50% selectivity. The current study brings out the electronic signatures of distinct conformers of OMC stabilized on two different facets of Ag viz. (100) and (111). There are subtle differences between OMC conformers observed on these two facets with near-eclipsed on Ag(100) and near- staggered on Ag(111). A de- tailed analysis of Ag-O, C-O, C-C, and Ag-C interactions along with projected Density of States (pDOS) and projected Crystal Orbital Hamilton Population (pCOHP) imply towards ring closure on Ag(100) and hydrogen transfer on Ag(111). Finally, our un derstanding based on electronic and structural signatures are backed up by activation barriers computed through NEB calculations. Activation barrier for EtO is lower on ( 100) as compared to (111) facet. Thus, our study sheds light on how these differences between OMC affect the selectivity towards EtO.
  • Sheena Agarwal and Kavita Joshi, Looking Beyond Adsorption Energies to Understand Interactions at Surface Using Machine Learning, ChemistrySelect., , (2022), DOI:10.26434/chemrxiv.14726184.v1.
    AbstractIdentifying factors that influence interactions at the surface is still an active area of research. In this study, we present the importance of analyzing bondlength activation, while interpreting Density Functional Theory (DFT) results, as yet another crucial indicator for catalytic activity. We studied theadsorption of small molecules, such as O 2 , N 2 , CO, and CO 2 , on seven face-centered cubic (fcc) transition metal surfaces (M = Ag, Au, Cu, Ir, Rh, Pt, and Pd) and their commonly studied facets (100, 110, and 111). Through our DFT investigations, we highlight the absence of linear correlation between adsorption energies (E ads ) and bondlength activation (BL act ). Our study indicates the importance of evaluating both to develop a better understanding of adsorption at surfaces. We also developed a Machine Learning (ML) model trained on simple periodic table properties to predict both, E ads and BL act . Our ML model gives an accuracy of Mean Absolute Error (MAE) ? 0.2 eV for E ads predictions and 0.02 Å for BL act predictions. The systematic study of the ML featuresthat affect E ads and BL act further reinforces the importance of looking beyond adsorption energies to get a full picture of surface interactions with DFT
  • G.Santhosh And G.P.Nayaka, Nano Clay Reinforcement of Thermoplastics for Engineering Applications, Materials Research Foundations., 129, 108 - 128 (2022), DOI:, (Book chapter).
  • Vijayakrishnan Jeyavani, Rajendra Kumar, Pattayil Alias Joy And and Shatabdi Porel Mukherjee*, MgB2/NaNO2-PVA Free-standing Polymer Composite Film as a Green Firework: A Step towards Environmental Sustainability, Bulletin of Materials Science., 45, 175 (1-9) (2022), DOI:
    We have demonstrated a simple fabrication methodology of free-standing polymer composite film firework that sparkles, provides colour display and moderate sound, yet is less polluting. The polymer composite film fireworks are composed of magnesium boride (MgB2), sodium nitrite (NaNO2) and poly(vinyl alcohol) (PVA). This study also suggested that a flammable, explosive powder composition can be made of two very common inorganic precursors, mainly NaNO2 and MgB2. This is the first report demonstrating composite film fireworks with new flammable composition using metal boride as a primary precursor, which can also be used in conventional fireworks fabrication, replacing the traditional fuel, mainly gunpowder. The film fireworks were free from charcoal, sulphur, metal powder and paper. Therefore, they substantially lower the odour and COx, NOx emissions and minimize the substantial trash generated when burned. Most importantly, film firework‘s minimum ignition temperature and exothermic decomposition temperature are much higher than the ambient temperature; hence are safe to handle. IF: 1.983 (2021)
  • Ajmal Pandikassala, Pranav K. Gangadharan, Radhika Nittoor Veedu And Sreekumar Kurungot, Polydopamine-Derived Iron-Doped Hollow Carbon Nanorods as an Efficient Bifunctional Electrocatalyst for Simultaneous Generation of Hydrogen and Electricity, Energy & Fuels., Just Accepted Manuscript, (2022), DOI:10.1021/acs.energyfuels.2c01659.
  • Bandhana Devi, Rik Rani Koner And Sreekumar Kurungot, Recent advances in the metal-organic framework-based electrocatalysts for trifunctional electrocatalysis, Dalton Transactions., Just Accepted Manuscript, (2022), DOI:10.1039/D2DT01981G.
  • D Patil, MB Sridhara, J Manjanna, GP Nayaka And S Sabale, Synthesis of ?-Fe2O3 nanoparticles from soft magnetic FeSiAl alloy cores of spent printed circuit boards and their application in visible-light-driven degradation of methylene blue dye, Ceramics International., , (2022), DOI: [I.F. 5.5].
  • Poonam Yadav, Golu Parte, Wahid Malik, Ylias M. Sabri, Lathe A. Jones And Manjusha V. Shelke*, Sustainable composite of SnFe2O4 conversion alloying anode for lithium-ion storage, Sustainable Energy & Fuels., , (2022), DOI:
  • Ashvini Deshmukh, M Thripuranthaka, Vikash Chaturvedi, Anoushka K Das, Vilas Shelke And Manjusha V Shelke*, A review on recent advancements in solid state lithium–sulfur batteries: fundamentals, challenges, and perspectives, Progress in Energy., 4, 042001 (2022).
  • Indrapal Karbhal, Vikash Chaturvedi, Apurva Patrike, Poonam Yadav And Manjusha V. Shelke*, Honeycomb Boron Carbon Nitride as High-Performance Anode Material for Li-Ion Batteries, ChemNanoMat., 8, e202200056 (2022).
  • Apurva Patrike, Poonam Yadav, Vilas Shelke And Manjusha Shelke*, Research Progress and Perspective on Lithium/Sodium Metal Anode for Next-Generation Rechargeable Batteries: a Review, ChemSusChem., 15, e202200504 (2022).
  • Narugopal Manna, Santosh K. Singh, Maria Kurian, Arun Torris And Sreekumar Kurungot, Air–Cathode Interface-Engineered Electrocatalyst for Solid-State Rechargeable Zinc–Air Batteries, ACS Applied Energy Materials., Just Accepted Manuscript, (2022), DOI:10.1021/acsaem.2c01266.
  • Singh A K And Nithyanandhan J, Indoline-Based Donor-pi-Acceptor Visible-Light Responsive Organic Dyes for Dye-sensitized Solar Cells: Co-Sensitization with Squaraine Dye for Panchromatic IPCE Response, ACS Appl. Energy Mater., 5, 1858 - 1868 (2022), DOI:10.1021/acsaem.1c03343.
  • Hasna M. Abdul Hakkeem, Aswathy Babu, Nagaraju Shilpa, Adithya A.Venugopal, A.P.Mohamed, SreekumarKurungot And Saju Pillai, Tailored synthesis of ultra-stable Au@Pd nanoflowers with enhanced catalytic properties using cellulose nanocrystals, Carbohydrate Polymers., 295, 119723 (2022), DOI:10.1016/j.carbpol.2022.119723.
  • Swati Dilwale, Meena Ghosh, Vidyanand Vijayakumar And Sreekumar Kurungot , Electrodeposited Layered Sodium Vanadyl Phosphate (NaxVOPO4nH2O) as Cathode Material for Aqueous Rechargeable Zinc Metal Batteries, ACS Energy & Fuels., Just Accepted Manuscript, (2022), DOI:10.1021/acs.energyfuels.2c00831.
  • Meena Ghosh*, Sabine Szunerits, Ning Cao, Sreekumar Kurungot* And Rabah Boukherroub*, Single-Step Synthesis of Exfoliated Ti3C2Tx MXene through NaBF4/HCl Etching as Electrode Material for Asymmetric Supercapacitor, ChemistrySelect., e202201166, 1 - 8 (2022), DOI:10.1002/slct.202201166.
  • Thripuranthaka M., Vikash Chaturvedi, Pravin Kumari Dwivedi, Arun Torris And Manjusha V Shelke*, 3D X-ray microtomography investigations on the bimodal porosity and high sulfur impregnation in 3D carbon foam for Li-S battery application, JPhys Energy., 4, 014003 (2022).
  • Pragnya Paramita Samal, Amuthan Dekshinamoorthy, Shivakami Arunachalam, Saranyan Vijayaraghavan And Sailaja Krishnamurty, Free Base Phthalocyanine Coating as A Superior Corrosion Inhibitor for Copper Surfaces: A Combined Experimental and Theoretical Study, Colloids and Surfaces A: Physicochemical and Engineering Aspects., 648, 129138 (2022), DOI:
  • Ashakiran Maibam, Sailaja Krishnamurty And and Manzoor Ahmad Dar, Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C, Materials Advances., 3, 592 - 598 (2022), DOI:0.1039/D1MA00953B.
  • Soumyajit Roy, Sailaja Krishnamurty And Wolfgang Schoefberger, Editorial: From “Cosmic Cooking” to Chemistry of the Future: A Collective Dialogue on Chemistry as a Tribute to Prof. Sourav Pal, Frontiers in Chemistry., , (2022), DOI:
  • Anjumun Rasool, Insha Anis, Mudit Dixit, Ashakiran Maibam, Afshana Hassan, Sailaja Krishnamurty And and Manzoor Ahmad Dar, Tantalum based single, double, and triple atom catalysts supported on g-C2N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation, Catal. Sci. Technol., 12, 310 - 319 (2022), DOI:10.1039/D1CY01292D.
  • Asma H. Maneri, Chandrodai Pratap Singh, Ravi Kumar, Ashakiran Maibam And and Sailaja Krishnamurty, Mapping the Finite-Temperature Behavior of Conformations to Their Potential Energy Barriers: Case Studies on Si6B and Si5B Clusters, ACS Omega., 7, 6167 - 6173 (2022), DOI:
  • Mitarani Sahoo, Pradeepta Babu, Chandrodai Pratap Singh, Sailaja Krishnamurty And Kulamani Parida, Facile fabrication of nano silver phosphate on B-doped g-C3N4: An excellent p-n heterojunction photocatalyst towards water oxidation and Cr (VI) reduction, Journal of Alloys and Compounds., 898, 162853 (2022), DOI:
  • Nagaraju Shilpa, Ajmal Pandikassala, Perayil Krishnaraj, Priyanka S. Walko, R. Nandini Devi And Sreekumar Kurungot, Co–Ni Layered Double Hydroxide for the Electrocatalytic Oxidation of Organic Molecules: An Approach to Lowering the Overall Cell Voltage for the Water Splitting Process, ACS Appl. Mater. Interfaces., 14 (14), 16222 - 16232 (2022), DOI:10.1021/acsami.2c00982.
  • Geeta Kharabe , Narugopal Manna, Ayasha Nadeema, Santosh K Singh, Shweta Mehta, Aathira Nair, Kavita Joshi* And Sreekumar Kurungot* , Pseudo-Boehmite AlOOH supported NGr Composite-Based Air Electrode for Mechanically Rechargeable Zn-Air Battery Applications, Journal of Materials Chemistry A., Just Accepted Manuscript, (2022), DOI:10.1039/D2TA00546H.
  • Vidyanand Vijayakumar, Meena Ghosh, Roby Soni, Bihag Anothumakkool, Sreekumar Kurungot, Martin Winter And Jijeesh Ravi Nair, The role and the necessary features of electrolytes for microsupercapacitors, Book Entitled "Microsupercapacitors" Published by Elsevier., Chapter 3, 47 - 103 (2022).
    Woodhead Publishing Series in Electronic and Optical Materials "MICROSUPERCAPACITORS" Edited by KAZUFUMI KOBASHI & KAROLINA LASZCZYK, ISBN: 978-0-08-102888-9 (print), ISBN: 978-0-08-102889-6 (online).
  • Jyoti Shukla, Rajith Illathvalappil, Sharvan Kumar, Sonam Chorol, Ajmal Pandikassala, Sreekumar Kurungot And Pritam Mukhopadhyay, Synthesis of a Highly Electron-Deficient, Water-Stable, Large Ionic Box: Multielectron Accumulation and Proton Conductivity, Org. Lett., Just Accepted Manuscript, (2022), DOI:10.1021/acs.orglett.2c00993.
  • Titas Pramanik, Ashish Anand, Ajmal Pandikassala, Rajith Illathvalappil, Sreekumar Kurungot And Tayur N. Guru Row, Enhanced proton conductivity in amino acid based self-assembled non-porous hydrogen-bonded organic frameworks, Chemical Communications., Just Accepted Manuscript, (2022), DOI:10.1039/D2CC00948J.
  • Samadhan H. Deshmukh, Srijan Chatterjee, Deborin Ghsoh And Sayan Bagchi, Ligand Dynamics TimeScales Identify the Surface–Ligand Interactions in Thiocyanate-Capped Cadmium Sulfide Nanocrystals, J. Phys. Chem. Lett., 13, 3059 - 3065 (2022), DOI:
  • Mishra P And Jha SK, The native state conformational heterogeneity in the energy landscape of protein folding, Biophys. Chem., 283, 106761 (2022).
  • Ajay Kumar, Dnyandeo Pawar, Dattatray J Late And Rajesh Kanawade, PVA-coated miniaturized flexible fiber optic sensor for acetone detection: a prospective study for non-invasive diabetes diagnosis, Journal of Materials Science: Materials in Electronics., 33, 2509 - 2517 (2022), DOI:
  • Patel Manoj Kumar, Khanchi Ankit, Chauhan Aarti, Anup Kumar, KrishnaAkkireddi Siva Rama, Anil Jangra, Kanawade Rajesh, Manivann Nadarajah And Mitchelle Geoffrey Robert, Real-time measurement of droplet size and its distribution of an air-induced air-assisted electrostatic nozzle, Journal of Electrostatics., 115, 103665 (2022).
  • Neha, H. K. Sardana, N. Dogra And R. Kanawade , Dynamic time warping based arrhythmia detection using photoplethysmography signals, Signal, Image and Video Processing., , (2022), DOI:
  • Anupam Biswas, Rangarajan Bakthavatsalam, Deep K Das, Jisvin Sam, Bhupendra P Mali, Chinmoy Biswas, Narugopal Manna, Stuart A. J. Thomson, Sai Santosh Kumar Raavi, Sreekumar Kurungot, Rajesh G. Gonnade, Sudipta Dutta And Janardan Kundu , Synergistic Electronic Coupling/Cross-talk between the Isolated Metal Halide Units of Zero Dimensional Heterometallic (Sb, Mn) Halide Hybrid with Enhanced Emission, J. Mater. Chem. C., 10 (1), 360 - 370 (2022), DOI:10.1039/D1TC04704C.
  • Shibin Thundiyil, Ajmal Pandikassala, Sreekumar Kurungot And R. Nandini Devi, Tuning of oxygen reduction pathways through structural variation in transition metal-doped Ba2In2O5, ChemElectroChem., 9 (2), e202101163 (2022), DOI:10.1002/celc.202101163R1.
  • Deborin Ghosh, Sushil S. Sakpal, Srijan Chatterjee, Samadhan H. Deshmukh, Hyejin Kwon, Yung Sam Kim And Sayan Bagchi, Association?Dissociation Dynamics of Ionic Electrolytes in Low Dielectric Medium, J. Phys. Chem. B., 126, 239 - 248 (2022), DOI:10.1021/acs.jpcb.1c08613.
  • S. Chikkamath, J. Manjanna, N. Momin, B.G. Hegde, G.P. Nayaka, Aishwarya S. Kar And B.S. Tomar, Na-montmorillonite to Fe(II)-Mt using ferrous citrate/ascorbate obtained by dissolving iron powder, Applied Clay Science., 217, 106396 (2022), DOI: [I.F. 5.4].
  • A Das, Systematic Search for a Predictor for the Clinical Observables of Alzheimer’s Disease, The Journal of Physical Chemistry B., 125, 12177 - 12186 (2021), DOI:
  • G. Santhosh And G. P. Nayaka, Nanoparticles in Construction Industry and Their Toxicity, Springer., , 133 - 146 (2021), DOI:, (Book Chapter).
  • Prachi Kour, Mallu Chenna Reddy, * Shiv Pal, Siraj Sidhik, Tisita Das, Padmini Pandey, Shatabdi Porel Mukherjee, * Sudip Chakraborty, * Aditya D. Mohite And * and Satishchandra Ogale*, An Organic-Inorganic Perovskitoid with Zwitterion Cysteamine Linker and Its Crystal-Crystal Transformation to Ruddlesden-Popper Phase, Angew. Chem., 60, 18750 - 18760 (2021), DOI:10.1002/anie.202105918.
    IF 12.959; We demonstrate synthesis of a new low-D hybrid perovskitoid (a perovskite-like hybrid halide structure, yellow crystals, P21/n space group) using zwitterion cysteamine (2-aminoethanethiol) linker, and its remarkable molecular diffusion-controlled crystal-to-crystal transformation to Ruddlesden-Popper phase (Red crystals, Pnma space group). Our stable intermediate perovskitoid distinctly differs from all previous reports by way of a unique staggered arrangement of holes in the puckered 2D configuration with a facesharing connection between the corrugated-1D double chains. The PL intensity for the yellow phase is 5 orders higher as compared to the red phase and the corresponding average lifetime is also fairly long (143 ns). First principles DFT calculations conform very well with the experimental band gap data. We demonstrate applicability of the new perovskitoid yellow phase as an excellent active layer in a selfpowered photodetector and for selective detection of Ni2+ via On-Off-On photoluminescence (PL) based on its composite with few layer black phosphorous.
  • Supriya Hanmant Gaikwad and Shatabdi Porel Mukherjee*, 2D MoO2/N-Doped-Carbon Nanosheets as SERS Tweezer: Non-Noble Metal Reusable Substrate for Selective Organic Dye Detection, ACS Applied Nano Materials (Full paper)., 4, 11611 - 11624 (2021), DOI:
    IF 5.097; The design and synthesis of a highly sensitive and exceptionally selective surface-enhanced Raman scattering (SERS) substrate with an excellent reusable property are of significant interest because of its vast prospective application in actual and complicated detection environments. Here, a simple synthesis strategy was presented to fabricate crystalline two-dimensional (2D) MoO2/N-doped-carbon nanosheets with the plasmonic property. The morphology, crystal phase, and surface property of MoO2 nanomaterials (NMs) were specifically controlled under suitable reaction conditions. In addition, the plasmonic MoO2/N-doped-carbon NM exhibited a SERS maximum enhancement factor up to 1.38 × 104 with a detection limit as low as 1.0 × 10?6 M. More importantly, the as-synthesized nanocomposite shows high selectivity as a “SERS Tweezer” toward methylene blue (MB) in binary and ternary mixed interfering analyte solutions, preserving detection sensitivity toward MB for three cycles via an “elect-and-eliminate” approach. This strategy will be helpful to design other plasmonic semiconductor NMs for successful tangible applications of selective SERS sensing for trace impurity detections in real and complex environments.
  • Himan Dev Singh, Shyamapada Nandi, Debanjan Chakraborty, Kirandeep Singh, Chathakudath P. Vinod And Ramanathan Vaidhyanathan, Coordination Flexibility Aided CO2-specific Gating in an Iron Isonicotinate MOF, Chemistry-An Asian Journal., 17, e202101305 (2021), DOI:10.1002/asia.202101305.
  • Prachi Kour and Shatabdi Porel Mukherjee* , CsPbBr3/Cs4PbBr6 Perovskite@COF Nanocomposites for Visible-Light-Driven Photocatalytic Application in Water, Journal of Materials Chemistry A (JMC A)., 9, 6819 - 6826 (2021), DOI:
    IF: 11.301 (2019); For the first time, we have synthesized all-inorganic CsPbBr3/Cs4PbBr6 perovskite@COF nanocomposites under atmospheric conditions and tuned the crystal structures of the perovskite as well. The nanocomposite is reasonably stable and maintains its crystalline properties even when dipped into water for 60 minutes. The perovskite@COF nanocomposite shows efficient visible-light-driven photocatalytic performance to degrade Methyl orange (10 mL; 20–100 ppm). The rate of photodegradation was about 0.245 min1 with high catalytic activity and recyclability for three to six cycles.
  • Apurva Patrike, Karthika Suresh, Malik Wahid, Vikash Chaturvedi And Manjusha V. Shelke*, Ice-colloidal templated carbon host for highly efficient, dendrite free Li metal anode, Carbon., 179, 256 - 265 (2021).
  • Asiya M. Tamboli, Mohaseen S. Tamboli, C. S. Praveen, Pravin Kumari Dwivedi, Indrapal Karbhal, Suresh W. Gosavi, Manjusha V. Shelke And Bharat B. Kale*, Architecture of NaFe(MoO4)2 as a novel anode material for rechargeable lithium and sodium ion batteries, Applied Surface Science., 559, 149903 (2021).
  • Vivek Antad, Parvez A. Shaikh, Abhijit Biswas, Shatruhan Singh Rajput, Shrinivas Deo, Manjusha V. Shelke, Shivprasad Patil And Satishchandra Ogale, Resistive Switching in HfO2–x/La0.67Sr0.33MnO3 Heterostructures: An Intriguing Case of Low H-Field Susceptibility of an E-Field Controlled Active Interface, ACS Appl. Mater. Interface., 13, 54133 - 54142 (2021).
  • Asiya M. Tamboli, Mohaseen S. Tamboli, Pravin Kumari Dwivedi, C. S. Praveen, Indrapal Karbhal, Manjusha V. Shelke, Bomyung Kim, Chinho Park* And Bharat B. Kale*, Engineering microstructure of LiFe(MoO4)2 as an advanced anode material for rechargeable lithium-ion battery, J Mater Sci: Mater Electron., 32, 24273 - 24284 (2021).
  • Rupali S. Mehare, Vikash Chaturvedi And Manjusha V. Shelke*, Synthesis and structural/electrochemical evaluation of N, S co-doped activated porous carbon spheres as efficient electrode material for supercapacitors, Electrochemical Science Advances., 1, e2000021 (2021).
  • Meena Ghosh, Vidyanand Vijayakumar, Maria Kurian, Swati Dilwale And Sreekumar Kurungot , Naphthalene Dianhydride Organic Anode for ‘Rocking-Chair’ Zinc-Proton Hybrid Battery, Dalton Transactions., 50 (12), 4237 - 4243 (2021), DOI:10.1039/D0DT04404K.
  • Narugopal Manna, Santosh K. Singh, Geeta Pandurang Kharabe, Arun Torris And Sreekumar Kurungot , Zinc-Air Batteries Catalyzed Using Co3O4 Nanorod-Supported N?Doped Entangled Graphene for Oxygen Reduction Reaction, ACS Applied Energy Materials., 4 (5), 4570 - 4580 (2021), DOI:10.1021/acsaem.1c00210.
  • Vidyanand Vijayakumar*, Arun Torris, Maria Kurian, Megha Mathew, Meena Ghosh, Ajay Khairnar, Manohar Badiger And Sreekumar Kurungot, A Sulfonated Polyvinyl Alcohol Ionomer Membrane Favoring Smooth Electrodeposition of Zinc for Aqueous Rechargeable Zinc Metal Batteries, Sustainable Energy & Fuels., 5 (21), 5557 - 5564 (2021).
  • Pranav K. Gangadharan, Ajmal Pandikassala And Sreekumar Kurungot, Toward pH Independent Oxygen Reduction Reaction by Polydopamine Derived 3D Interconnected Iron Carbide Embedded Graphitic Carbon, ACS Appl. Mater. Interfaces., 13 (7), 8147 - 8158 (2021), DOI:10.1021/acsami.0c18036.
  • Vidyanand Vijayakumar, Meena Ghosh, Paresh Kumar Samantaray, Sreekumar Kurungot, Martin Winter And Jijeesh Ravi Nair, 2D Nanomaterial-based Polymer Composite Electrolytes for Lithium-based Batteries, RSC Inorganic Materials Series., Book Chapter (Chapter 5), 204 - 274 (2021), DOI:10.1039/9781839162596-00204.
    The Book Chapter written for the RSC Inorganic Materials Series. The link to the chapter is: Copyright year: 2021, Print ISBN: 978-1-78801-843-2, PDF eISBN: 978-1-83916-259-6, ePub eISBN 978-1-83916-260-2
  • Vidyanand Vijayakumar, Bihag Anothumakkool, Sreekumar Kurungot, Martin Winter And Jijeesh Ravi Nair, In Situ Polymerization Process: An Essential Design Tool for Lithium Polymer Batteries (REVIEW), Energy & Environmental Science., 14, 2708 - 2788 (2021), DOI:10.1039/D0EE03527K.
    Recently, the in situ polymerization process is widely employed as a robust fabrication tool for surpassing the intricacies related to the integration of PE in LPBs. Hence, in this review, we focus on the in situ polymerization processes that employ various polymerization methods (e.g., free-radical polymerization, ionic polymerization, electropolymerization, condensation polymerization, etc.), functional monomers and oligomers (e.g., acrylate, methacrylate, allyl and vinyl ethers, epoxides, etc.), and PE integration strategies for the fabrication of lithium (ion and metal) polymer batteries (LIPBs and LMPBs). Additionally, this review also evaluates the approaches that have been developed until now to implement the in situ processing of LPBs from large-sized pouch cells to flexible-/printable-batteries and even microbatteries.
  • Sachin Kumar, Roby Soni And Sreekumar Kurungot , PdP/WO3 Multi-functional Catalyst with High Activity and Stability for Direct Liquid Fuel Cells (DLFCs), Sustainable Energy & Fuels., 5 (18), 4758 - 4770 (2021), DOI:10.1039/D1SE00584G.
  • Debashree Roy, Ranguwar Rajendra, Pranav K. Gangadharan, Ajmal Pandikassala, Sreekumar Kurungot And Nirmalya Ballav, Seed-Mediated Growth of Pt on High-Index Faceted Au Nanocrystals: The Ag Lining and Implications for Electrocatalysis, ACS Appl. Nano. Mater., 4 (9), 9155 - 9166 (2021), DOI:10.1021/acsanm.1c01714.
  • Bhaiyyasaheb Anurath Wavhal, Meena Ghosh, Sandeep Sharma, Sreekumar Kurungot And S. K. Asha , High-Voltage Non-Aqueous Hybrid Supercapacitor Based on N2200 Polymer Supported Over Multiwalled Carbon Nanotube, Nanoscale., 13, 12314 - 12326 (2021), DOI:10.1039/D1NR01422F.
  • Gourav Singla, Siddheshwar N Bhange, Mani Mahajan And Sreekumar Kurungot , Facile Synthesis of CNT Interconnected PVP-ZIF-8 Derived Hierarchical Porous Zn/N Co-doped Carbon Frameworks for Oxygen Reduction, Nanoscale., 13 (12), 6248 - 6258 (2021), DOI:10.1039/D0NR09156A.
  • Pranav K. Gangadharan, Vidyanand Vijayakumar, Shijil A. Nediyirakkal, Roshni Tresa Fernandez, Adhrika V. Siddharthan And Sreekumar Kurungot, In situ preparation of ionomer as a tool for triple-phase boundary enhancement in 3D graphene supported Pt catalyst, Advanced Sustainable Systems., 5(1), 2000125 (2021), DOI:10.1002/adsu.202000125.
  • Liuqing Pang, Yuanyuan Miao, Siddheshwar N. Bhange, Alexandre Barras, Ahmed Addad, Pascal Roussel, Mohammed A. Amin, Sreekumar Kurungot, Sabine Szunerits And Rabah Boukherroub, Enhanced electrocatalytic activity of PtRu/nitrogen and sulphur co-doped crumbled graphene in acid and alkaline media, Journal of Colloid and Interface Science., 590, 154 - 163 (2021), DOI:10.1016/j.jcis.2021.01.049.
  • Patni D And Jha SK, Protonation-deprotonation switch controls the amyloid-like misfolding of nucleic acid binding domains of TDP-43, J. Phys. Chem. B., 125, 30, 8383 - 8394 (2021).
  • Mishra P, Patni D And Jha SK, A pH-dependent protein stability switch coupled to the perturbed pKa of a single ionizable residue, Biophys. Chem., 274, 106591 (2021).
  • G.Santhosh, G.P.Nayaka And AS Bhatt, Ultrahigh capacitance of NiCo2O4/CeO2mixed metal oxide material for supercapacitor applications, Journal of Alloys and Compounds., , 163312 (2021), DOI: [I.F. 5.3].
  • G.Santhosh And G.P.Nayaka, Cobalt recovery from spent Li-ion batteries using lactic acid as dissolution agent, Cleaner Engineering and Technology., 3, 100122 (2021), DOI:
  • Mrunal V.Kangralkar, J.Manjanna, Naeemakhtar Momin, K.S.Rane, G.P.Nayaka And Vishnu A.Kangrlkar, Photocatalytic degradation of hexavalent chromium and different staining dyes by ZnO in aqueous medium under UV light, Environmental Nanotechnology, Monitoring & Management., 16, 100508 (2021), DOI:
  • Singh A K And Nithyanandhan J, Amphiphilic Indoline Based Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells: Modulating the Dye-TiO2/Electrolyte Interface for Non-Aqueous and Aqueous Electrolytes, ACS Appl. Energy Mater., 4, 13932 - 13942 (2021), DOI:10.1021/acsaem.1c02733.
  • Neha, H.K. Sardana, R. Kanawade And S. Tewari, Arrhythmia detection and classification using ECG and PPG techniques: a review, Physical and Engineering Sciences in Medicine., 44, 1027 - 1048 (2021).
  • Singh A K, Veetil A N And Nithyanandhan J, D-A-D Based Complementary Unsymmetrical Squaraine Dyes for Co-Sensitized Solar Cells: Enhanced Photocurrent Generation and Suppressed Charge Recombination Processes by Controlled Aggregation, ACS Appl. Energy Mater., 4, 3182 - 3193 (2021), DOI:10.1021/acsaem.0c02966.
  • Saikat Bhaumik, Sudip K Saha And Arup K Rath, A Perspective on Perovskite Solar Cells, New Research Directions in Solar Energy Technologies., , 55 - 151 (2021), DOI:
  • Debranjan Mandal, Neha V Dambhare And and Arup K. Rath*, Reduction of Hydroxyl Traps and Improved Coupling for Efficient and Stable Quantum Dot Solar Cells, ACS Applied Materials & Interfaces., 13, 46549 - 46557 (2021), DOI:
  • Ashish Sharma, Neha V Dambhare, Jayanta Bera, Satyajit Sahu And Arup K. Rath*, Crack-Free Conjugated PbS Quantum Dot-Hole Transport Layers for Solar Cells, ACS Applied Nano Materials., 4, 4016 - 4025 (2021), DOI:
  • Sandhya Saini, Pragnya Samal, Sailaja Krishnamurty, Anjan Ray And Suman lata Jain, An innovative light assisted production of acetic acid from CO2 and methanol: a first photocatalytic approach using reusable cobalt (II) molecular hybrid at atmospheric pressure, Green Chemistry., , (2021), DOI:
  • Tufeil Sartaj Khan, Dheerendra Singh, Pragnya Parmita Samal And Sailaja Krishnamurty and Paresh Dhepe, Mechanistic Investigations on the Catalytic Transfer Hydrogenation of Lignin-Derived Monomers over Ru Catalysts: Theoretical and Kinetic Studies, ACS Sustainable Chemistry & Engineering., 42, 14040 - 14050 (2021), DOI:
  • Shibin Thundiyil, Sreekumar Kurungot And R Nandini Devi, Synergistic effect of B site co-doping with Co and Ce in bifunctional oxygen electrocatalysis by oxygen deficient brownmilleriteBa2In2O5, Catalysis Today., 375, 494 - 500 (2021), DOI:10.1016/j.cattod.2020.05.046.
  • Sushil S. Sakpal, Samadhan H. Deshmukh, Srijan Chatterjee, Deborin Ghosh And Sayan Bagchi, Transition of a Deep Eutectic Solution to Aqueous Solution: A Dynamical Perspective of the Dissolved Solute, J. Phys. Chem. Lett., 12, 8784 - 8789 (2021), DOI:
  • Pragnya Parmita Samal, Poonam And Sailaja Krishnamurty, Substrate augmented catalytic activity towards NRR: A case study of Li doped Al clusters on defective graphene, Applied Surface Science., 566, 150586 (2021), DOI:
  • Shidheshwar B Ankade, Pragnya Parmita Samal, Vineeta Soni, Rajesh B Gonnade, Sailaja Krishnamurty And Benudhar Punji, Ni (II)-Catalyzed Intramolecular C–H/C–H Oxidative Coupling: An Efficient Route to Functionalized Cycloindolones and Indenoindolones, ACS Catalysis., 11, 12384 - 12393 (2021), DOI:
  • Thillai Govindaraja Senthamaraikannan, Kaliaperumal Selvaraj And Sailaja Krishnamurty, Role of chemical structure of support in enhancing the catalytic activity of a Single atom catalyst towards NRR. A Computational Study, Frontiers in chemistry., 693, (2021).
  • Chandrodai Pratap Singh, Pragnya Parmita Samal And Sailaja Kriahnamurty, Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study, Theoretical Chemistry Accounts., 140, 132 (2021), DOI:
  • Sachin Kochrekar, Ajit Kalekar, Shweta Mehta, Pia Damlin, Mikko Salomäki, Sari Granroth, Niko Meltola, Kavita Joshi And Carita Kvarnström, Copolymers of bipyridinium and metal (Zn & Ni) porphyrin derivatives; theoretical insights and electrochemical activity towards CO2, RSC Advances., 11, 19844 - 19855 (2021).
    This study reports the electropolymerization of novel keto functionalized octaethyl metal porphyrins (Zn2+ and Ni2+) in the presence of 4,4?-bipyridine (4,4?-bpy) as a bridging nucleophile. The polymer films were characterized by electrochemical, spectroscopic (UV-Vis, XPS, FT-IR and Raman spectroscopy) and imaging (AFM and SEM) techniques. The absorption and electronic spectra confirm the presence of both porphyrin and 4,4?-bipyridine units in the film. The surface morphology reveals homogeneous film deposition with average roughness values of approx. 8 nm. The theoretical studies performed offered insights into the interplay of different metal centres (Zn2+ and Ni2+) and the keto functionality of the porphyrin unit in the formation of copolymer films. The electrochemical interaction of polymer films with CO2 suggests a reversible trap and release of CO2 with low energy barriers for both the polymers.
  • Rohit Modee, Sheena Agarwal, Ashwini Verma, Kavita Joshi And U. Deva Priyakumar , DART: Deep Learning Enabled Topological Interaction Model for Energy Prediction of Metal Clusters and its Application in Identifying Unique Low Energy Isomers, Phys. Chem. Chem. Phys., , (2021), DOI:DOI
    Recently, Machine Learning (ML) has proven to yield fast and accurate predictions of chemical properties to accelerate the discovery of novel molecules and materials. The majority of the work is on organic molecules, and much more work needs to be done for inorganic molecules, especially clusters. In the present work, we introduce a simple Topological Atomic Descriptor called TAD, which encodes chemical environment information of each atom in the cluster. TAD is a simple and interpretable descriptor where each value represents the atom count in three shells. We also introduce the DART, Deep Learning Enabled Topological Interaction model, which uses TAD as a feature vector to predict energies of metal clusters, in our case Gallium clusters with size ranging from 31 to 70 atoms. DART model is designed based on the principle that energy is a function of atomic interactions and allows us to model these complex atomic interactions to predict the energy. We further introduce a new dataset called GNC_31-70, which comprises structures and DFT optimized energies of Gallium clusters with sizes ranging from 31 to 70 atoms. We show how DART can be used to accelerate the identification of ground-state structures without geometry optimization. Albeit using topological descriptor, DART achieves MAE of 3.59 kcal/mol (0.15 eV) on testset. We also show that our model can distinguish core and surface atoms in the Ga-70 cluster, which the model has never encountered earlier. Finally, we demonstrate the transferability of DART model by predicting energies for about 6k unseen configurations picked up from Molecular Dynamics (MD) data for three cluster sizes (46, 57, and 60) within seconds. The DART model was able to reduce the load on DFT optimizations while identifying unique low energy structures from MD data.
  • Ashakiran Maibam, Debalina Chakraborty, Krati Joshi And Sailaja Krishnamurty, Exploring edge functionalised blue phosphorene nanoribbons as novel photocatalysts for water splitting, New Journal of Chemistry., 45, 3570-3580 (2021).
  • Shridhar H. Thorat, Christy P. George, Parth S. Shaligram And Suresha P. R. and Rajesh G. Gonnade*, Polymorphs and hydrates of the anticancer drug erlotinib: X-ray crystallography, phase transition and biopharmaceutical studies, CrystEngComm., , (2021), DOI:10.1039/D1CE00032B.
  • Milan Kumar Bisai, Vishal Sharma, Rajesh G. Gonnade* And and Sakya S. Sen*, Reactivities of Silaimines with Boranes: From Cooperative B?H Bond Activation to Donor Stabilized Silyl Cation, Organomettalics., 40(13), 2133 - 2138 (2021), DOI:10.1021/acs.organomet.1c00273.
  • N. T. Patil, M. T. Patil, N. Sarkar, R. G. Gonnade* And M. S. Shashidhar* , Access to enantiomeric organic compounds with potential for synthesis via racemic conglomerates: Inositol derivatives as a case in point, Crystal Growth & Design., Just Accepted, (2021), DOI:10.1021/acs.cgd.1c00126.
  • Vir Bahadur, Rajesh Gonnade* Majid I. Tamboli, Shobhana Krishnaswamy And Mysore S. Shashidhar*, Construction of Two-Component Chemically Reactive Supramolecular Assemblies-Acyl Migration Reactions in Cocrystals of Napthalene-2,3-Diol and its Diesters, ChemPlusChem., , (2021), DOI:10.1002/cplu.202100139.
  • Houcine Bouzid, Steven Rodan, Kirandeep Singh, Youngjo Jin, Jinbao Jiang, Duhee Yoon, Hyun Yong Song And Young Hee Lee, Enhanced magnetic moment with cobalt dopant in SnS2 semiconductor, APL Materials., 9, 051106 (2021), DOI:10.1063/5.0048885.
  • Houcine Bouzid, Ramchandra Sahoo, Seok Joon Yun, Kirandeep Singh, Youngjo Jin, Jinbao Jiang, Duhee Yoon, Hyun Yong Song, Giheon Kim, Wooseon Choi, Young?Min Kim And Young Hee Lee, Multiple Magnetic Phases in Van Der Waals Mn?doped SnS2 Semiconductor, Advanced Functional Materials., 2102560, (2021), DOI:10.1002/adfm.202102560.
  • Ashakiran Maibam And Sailaja Krishnamurty, Nitrogen activation to reduction on a recyclable V-SAC/BN-graphene heterocatalyst sifted through Dual and Multiphilic descriptors, Journal of Colloid and Interface Science., 600, 480-491 (2021).
  • Ashakiran Maibam, Sawan Kumar Das, Pragnya Parmita Samal And Sailaja Kriahnamurty, Enhanced photocatalytic properties of a chemically modified blue phosphorene, RSC Advances., 11, 13348-1335 (2021).
  • Kayaramkodath Chandran Ranjeesh, Leena George, Ashakiran Maibam, Sailaja Krishnamurty And Sukumaran Santhosh Babu , A Durable Metalloporphyrin 2D?Polymer for Photocatalytic Hydrogen and Oxygen Evolution from River and Sea Waters, ChemCatChem., 13, 1717-1721 (2021).
  • Thillai Govindaraja Senthamaraikannan, Sailaja Krishnamurty And Selvaraj Kalaiperumal, Graphene based Frustuated Lewis Pairs as Bifunctional catalyst for CO2 reduction via dissociative chemisorption of Molecule H2: A periodic density functional prespective, New Journal of Chemistry., 45, 9959-9966 (2021).
  • Krati Joshi, Ashakiran Maibam And Sailaja Kriahnamurty, Finite temperature behavior of carbon atom-doped silicon clusters: depressed thermal stabilities, coexisting isomers, reversible dynamical pathways and fragmentation channels, New Journal Chemistry., 45, 8217-8227 (2021).
  • Shankar B Dalavi, Sheena Agarwal, Pooja Deshpande, Kavita Joshi* And Bhagavatula L. V. Prasad*, Disordered but Efficient: Understanding the Role of Structure and Composition of the Co–Pt Alloy on the Electrocatalytic Methanol Oxidation Reaction, J. Phys. Chem. C., , (2021), DOI:
    A systematic investigation of the electrocatalytic Methanol Oxidation Reaction (MOR) was carried out using a model Co:Pt alloy system with different compositions and structural arrangements of the Co and Pt atoms. The structural variations with the same alloy composition included those with disordered arrangement of Co and Pt atoms in a face-centered cubic (fcc) lattice and ordered arrangements in face-centered tetragonal (fct) lattices. Our investigations clearly show that structures with disordered arrangements with Co:Pt atomic ratios near to 1:1 display better electrocatalytic efficiencies even when compared to pure Pt. These experimental findings were then rationalized by means of Density Functional Theory (DFT) calculations. Electronic level signatures in terms of charge transfer and relative shift in the peaks of the d band for surface metal atoms are proposed to be the reasons for the superior catalytic activity of a particular composition over the others. An increase in the number of inequivalent sites for methanol adsorption in disordered systems appears to result in better catalytic performance in comparison with ordered systems.
  • Sushil S. Sakpal, Deborin Ghosh, Meghna A. Manae, Anirban Hazra And Sayan Bagchi, The Curious Case of Aqueous Warfarin: Structural Isomers or Distinct Excited States?, J. Phys. Chem. B., 125, 2871 - 2878 (2021), DOI:
  • Indrapal Karbhal, Golu Parte, Apurva Patrike And Manjusha Shelke*, Electrospun Silicon-Based Nanocomposite Anodes for Lithium-Ion Batteries, Electrospinning for Advanced Energy Storage Applications, N. T. M. Balakrishnan and R. Prasanth (eds.), Materials Horizons: From Nature to Nanomaterials, Springer, Singapore., , 425 - 453 (2021), DOI:
  • Apurva Patrike, M. Thripuranthaka, Golu Parte, Indrapal Karbhal And Manjusha Shelke*, Electrospun Carbon-Based Nanocomposites as Anodes for Lithium Ion Batteries, Electrospinning for Advanced Energy Storage Applications, N. T. M. Balakrishnan and R. Prasanth (eds.), Materials Horizons: From Nature to Nanomaterials, Springer, Singapore., , 393 - 423 (2021), DOI:
  • Shibin Thundiyil, Sreekumar Kurungot* And and R. Nandini Devi*, Efficient Electrochemical Oxygen Reduction to Hydrogen Peroxide by Transition Metal-Doped Silicate Sr0.7Na0.3SiO3??, ACS Appl. Mater. Interfaces., 13(1), 382 - 390 (2021), DOI:10.1021/acsami.0c16311.
  • Pravin K. Dwivedi, Golu Parte, M. Thripuranthaka And manjusha Shelke*, High Efficiency Lithium Storage in 3D Composite Foam of Co3O4 Nanoparticles Integrated Carbon Nanohorns, Journal of Materials Science & Engineering B., 263, 114839 (2021).
  • Indrapal Karbhal, Aniruddha Basu, Apurva Patrike And Manjusha V. Shelke*, Laser Patterning of Boron Carbon Nitride Electrodes for Flexible Micro-Supercapacitor with Remarkable Electrochemical Stability/Capacity, Carbon., 171, 15667 - 15680 (2021).
  • Vandana A Mooss, Vidyanand Vijayakumar, Sreekumar Kurungot* And Anjali A Athawale*, Interconnected Polyaniline Nanostructures: Enhanced Interface for Better Supercapacitance Retention, Polymer., 212, 123169 (2021), DOI:10.1016/j.polymer.2020.123169.
  • Amrita Jain, Meena Ghosh, Marcin Krajewski, Sreekumar Kurungot And Monika Michalska, Biomass-derived activated carbon material from native European deciduous trees as an inexpensive and sustainable energy material for supercapacitor application, Journal of Energy Storage., 34, 102178 (2021), DOI:10.1016/j.est.2020.102178.
  • Manoj Krishnat Patil And Supriya Hanmant Gaikwad and Shatabdi Porel Mukhejee*, Phase and Morphology-controlled Synthesis of Tunable Plasmonic MoO3-x Nanomaterials for Ultrasensitive Surface-Enhanced Raman Spectroscopy Detection, Journal of Physical Chemistry C (JPCC)., 124, 21082 - 21093 (2020), DOI:
    IF: 4.189 (2019); The enhancement of the surface-enhanced Raman scattering (SERS) property of the plasmonic metal oxide semiconductor nanostructures by controlling their phase, shape, size, and oxygen vacancy to detect trace amounts of organics is of significant interest. In this study, a simple surfactant-free hydrothermal strategy was proposed to fabricate crystalline h-MoO3-x and o-MoO3-x nanomaterials with tunable plasmonic properties. Herein, the crystal phase, morphology, and oxygen vacancy of MoO3-x nanostructures were precisely controlled under suitable synthetic conditions. The plasmonic properties of the assynthesized h-MoO3-x and o-MoO3-x micro-/nanostructures were controlled by adjusting the residual volume in the autoclaving chamber. In addition, the plasmonic MoO3-x exhibited SERS activity with a detection limit as low as 1.0 × 10-9 M and the maximum enhancement factor (EF) up to 6.99 × 105 for h-MoO3-x, while for o-MoO3-x, the detection limit was 1.0 × 10-7 M with the corresponding EF up to 8.51 × 103, comparable with plasmonic noble metal nanomaterials without a “hot spot”.
  • Dnyandeo Pawar, Rajesh Kanawade, Ajay Kumar, Ch N Rao, Peijiang Cao, Shankar Gaware, Dattatray Late, Sangeeta N Kale, ST Navale, WJ Liu, DL Zhu, YM Lu And Ravindra K Sinha, High-performance dual cavity-interferometric volatile gas sensor utilizing Graphene/PMMA nanocomposite, Sensors and Actuators B: Chemical., 312, 127921 (2020).
  • V. Alman, K. Singh, T. Bhat, A. Sheikh And S. Gokhale, Sunlight assisted improved photocatalytic degradation of Rhodamine B using Pd-loaded g-C3N4/WO3 nanocomposite, Applied Physics A : Materials Science and Processing., 126, 724 (2020).
  • Pillai M And Jha SK, Early metastable assembly during the stress-induced formation of worm-like amyloid fibrils of nucleic acid binding domains of TDP-43, Biochemistry., 59 (2), 315 - 328 (2020).
  • Karuna Kara Mishra, Thoguluva Ramamoorthy Ravindran, Joshua O Island, Eduardo Flores, Jose Ramon Ares, Carlos Sanchez, Isabel J Ferrer, Herre SJ Van Der Zant, Amit Pawbake, Rajesh Kanawade, Andres Castellanos-Gomez And Dattatray J Late, Raman Fingerprint of Pressure-Induced Phase Transitions in TiS3 Nanoribbons: Implications for Thermal Measurements under Extreme Stress Conditions, ACS Applied Nano Materials., 3, 8794 - 8802 (2020).
  • Bhupendra P. Mali, Soumya Ranjan Dash, Shrikant B. Nikama, Anisha Puthuvakkalc, Kumar Vanka And Kochunnoonny Manoj and Rajesh G. Gonnade*, Five Concomitant Polymorphs of Green Fluorescent Protein Chromophore (GFPc) Analogue: Understanding Variations in Photoluminescence with ?-Stacking Interactions, Acta Crystallographica Section B., , (2020).
  • Zinoy Manappadan, Shubham Kumar, Krati Joshi, Thillai Govindaraja, Sailaja Krishnamurty And Kaliaperumal Selvaraj, Unravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches, Journal of Hazardous Materials., 388, 121755 (2020), DOI:
  • Krati Joshi, Sailaja Krishnamurty And Dar Manzoor, Surface functionalization: an efficient alternative for promoting the catalytic activity of closed shell gold clusters, Phys Chem Chem Phys., 22, 23351-2335 (2020).
  • Ambarish Kumar Singh, Ashakiran Maibam, Bharathkumar H Javaregowda, Rajesh Bhist, Ashwath Kudlu, Sailaja Krishnamurty, Kothandam Krishnamoorthy And Jayaraj Nithyanandhan, Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells: Position of Anchoring Group Controls the Orientation and Self-Assembly of Sensitizers on TiO2 Surface and Modulate …, Journal of Physical Chemistry, C., 124, 18436-1845 (2020).
  • Rahul A Jagtap, Pragnya Paramita Samal, C. P. Vinod, Sailaja Krishnamurty And Benudhar Punji, Iron-Catalyzed C (sp2)-H Alkylation of Indolines and Benzo [h] quinoline with Unactivated Alkyl Chlorides through Chelation-Assistance, ACS Catalysis., 10, 7312-7321 (2020).
  • Singh A K, Maibam A, Javaregowda B H, Bisht R, Kudlu A, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells: Position of Anchoring Group Controls the Orientation and Self-Assembly of Sensitizers on TiO2 Surface and Modulate Its Flat Band Potential, J. Phys. Chem. C., 124, 18436 - 18451 (2020), DOI:10.1021/acs.jpcc.0c05176.
  • Meena Ghosh, Swati Dilwale, Vidyanand Vijayakumar And Sreekumar Kurungot, Scalable Synthesis of Manganese-Doped Hydrated Vanadium Oxide as a Cathode Material for Aqueous Zinc-Metal Battery, ACS Appl. Mater. Interfaces., 12 (43), 48542 - 48552 (2020), DOI:10.1021/acsami.0c13221.
  • Vidyanand Vijayakumar, Meena Ghosh, Maria Kurian, Arun Torris, Swati Dilwale, Manohar Badiger, Martin Winter And Jijeesh Nair And Sreekumar Kurungot, An In Situ Cross-linked Nonaqueous Polymer Electrolyte for Zinc-Metal Polymer Batteries and Hybrid Supercapacitors, SMALL., 16 (35), 2002528 (2020), DOI:DOI:10.1002/smll.202002528.
  • Rajith Illathvalappil And Sreekumar Kurungot, Co9S8 Nanoparticle?Supported Nitrogen?doped Carbon as a Robust Catalyst for Oxygen Reduction Reaction in Both Acidic and Alkaline Conditions, ChemElectroChem., 7 (14), 3123 - 3134 (2020), DOI:10.1002/celc.202000786.
  • Vaishna Priya K., Minju Thomas, Rajith Illathvalappil, Shijina Kottarathil, Sreekumar Kurungot, Balagopal N Nair, A. Mohamed Peer, Anilkumar M. Gopinathan, Takeo Yamaguchi And Hareesh Unnikrishnan Nair Saraswathy, Template assisted Synthesis of Ni, N co-doped Porous Carbon from Ni Incorporated ZIF-8 Frameworks for Electrocatalytic Oxygen Reduction Reaction, New Journal of Chemistry., 44, 12343 - 12354 (2020), DOI:10.1039/D0NJ01373K.
  • Shibin Thundiyil, Vinod Prabhakaran, Sreekumar Kurungot And R. Nandini Devi, Role of B site ion in bifunctional oxygen electrocatalysis: A structure property correlation study on doped Ca2Fe2O5 brownmillerites, Physical Chemistry Chemical Physics., 22, 15520 - 15527 (2020), DOI:10.1039/D0CP02391D.
  • Rajith Illathvalappil, Fayis Kanheerampockil, Priyanka S Walko, Suresh K Bhat, R. Nandini Devi And Sreekumar Kurungot , Hierarchical Nanoflower Arrays of Co9S8?Ni3S2 on Nickel Foam: Highly Efficient Binder?free Electrocatalyst for Overall Water Splitting Application, Chemistry - A European Journal., 26 (35), 7900 - 7911 (2020), DOI:10.1002/chem.202000839.
  • Ayasha Nadeema, Geeta Pandurang Kharabe, Dibya Prakash Biswal And Sreekumar Kurungot, Co@CoAl?LDH/NG Composite Catalyzed Al?H2O Based Battery for Simultaneous H2 Production and Electricity Generation, ChemElectroChem., 7 (12), 2582 - 2591 (2020), DOI:10.1002/celc.202000502.
  • Debasree Das And Sreekumar Kurungot, Porphyrin?Based Conducting Polymer Hydrogel for Supercapacitor Application, Energy Technology., 8 (6), 2000061 (2020), DOI:10.1002/ente.202000061.
  • Narugopal Manna, Nadeema Ayasha, Santosh K Sing And Sreekumar Kurungot , A NiFe Layered double hydroxide-Decorated N-Doped Entangled-Graphene Framework: A Robust Water Oxidation Electrocatalyst, Nanoscale Advances., 2 (1), 709 - 1717 (2020), DOI:10.1039/C9NA00808J.
  • Meena Ghosh, Vidyanand Vijayakumar, Bihag Anothumakkool And Sreekumar Kurungot, Nafion ionomer based single component electrolytes for aqueous Zn/MnO2 battery with long cycle life, ACS Sustainable Chem. Eng., 8 (13), 5040 - 5049 (2020), DOI:10.1021/acssuschemeng.9b06798.
  • Siddheshwar N. Bhange, Roby Soni, Gourav Singla, Thalasseril G. Ajithkumar And Sreekumar Kurungot, FeNx/FeSx-Anchored Carbon Sheet-Carbon Nanotube Composite Electrocatalysts for Oxygen Reduction, ACS Appl. Nano Mater., 3 (3), 2234 - 2245 (2020), DOI:10.1021/acsanm.9b02335.
  • Sachin Kumar, Siddheshwar N. Bhange, Roby Soni And Sreekumar Kurungot, WO3 Nanorods Bearing Interconnected Pt Nanoparticle Units as an Activity Modulated and Corrosion Resistant Carbon-free System for PEMFCs, ACS Applied Energy Materials., 3(2), 1908 - 1921 (2020), DOI:10.1021/acsaem.9b02333.
  • S Chatterjee, T Haldar, D Ghosh And S Bagchi*, Electrostatic Manifestation of Micro-Heterogeneous Solvation Structures in Deep-Eutectic Solvents: A Spectroscopic Approach, J. Phys. Chem. B., 124, 3709 - 3715 (2020), DOI:
  • Pavan Dongapure, Sayan Bagchi, S Mayadevi And R Nandini Devi*, Variations in activity of Ru/TiO2 and Ru/Al2O3 catalysts for CO2 hydrogenation: An investigation by in-situ infrared spectroscopy studies, Molecular Catalysis., 482, 110700 (1) - 110700 (6) (2020), DOI:
  • S.A.Rawool, A.Samanta, T.G.Ajithkumar, Y.Kar And V.Polshettiwar, Photocatalytic Hydrogen Generation and CO2 Conversion Using g-C3N4 Decorated Dendritic Fibrous Nanosilica: Role of Interfaces between Silica and g-C3N4, ACS APPLIED ENERGY MATERIALS., 3(9), 8150 (2020), DOI:10.1021/acsaem.0c01265.
  • S.Prasad, S.Ganisetti, A.Jana, S.Kant, P.K.Sinha, S.Tripathy, Kavya Illath, T.G.Ajithkumar, K.Annapurna, A.R.Allu And K.Biswas, Elucidating the effect of CaF 2 on structure, biocompatibility and antibacterial properties of S53P4 glass, JOURNAL OF ALLOYS AND COMPOUNDS., 831, 154705 (2020), DOI:10.1016/j.jallcom.2020.154704.
  • A.K.Mohammed, S.Usgaonkar, F.Kanheerampockil, S.Karak, A.Halder, M.Tharkar, M.Addicoat, T.G.Ajithkumar And R.Banerjee, Connecting Microscopic Structures, Mesoscale Assemblies, and Macroscopic Architectures in 3D-Printed Hierarchical Porous Covalent Organic Framework Foams, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY., 142(18), 8252 (2020), DOI:10.1021/jacs.0c00555.
  • V.S.Veena, Kavya Illath, A.Lazar, C.P.Vinod, T.G.Ajithkumar And S.Jayanthi, Dynamics in Amine-Functionalized Mesoporous Hybrid Materials Probed through Deuterium Magic Angle Spinning NMR and Molecular Dynamic Simulations, Journal of Physical Chemistry C., 124(11), 6154 (2020), DOI:10.1021/acs.jpcc.9b11948.
  • S.N.Bhange, R. Soni, G.Singla, T.G.Ajithkumar And S.Kurungot, FeNx/FeSx-Anchored Carbon Sheet-Carbon Nanotube Composite Electrocatalysts for Oxygen Reduction, ACS APPLIED NANO MATERIALS., 3(3), 2234 (2020), DOI:10.1021/acsanm.9b02335.
  • A Sharma, C Mahajan And Arup K. Rath*, Reduction of trap and polydispersity in mutually passivated quantum dot solar cells, ACS Applied Energy Materials., 3, 8903 - 8911 (2020), DOI:
  • C. Mahajan, A. Sharma And Arup K. Rath*, Solution-Phase Hybrid Passivation for Efficient Infrared-Band Gap Quantum Dot Solar Cells, ACS Applied Materials & Interfaces., 12, 49840 - 49848 (2020), DOI:
  • M Mandal, A Das And C Mukhopadhyay, Ubiquitin folds via a flip-twist-lock mechanism, Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics., 1868, 140299 (2020), DOI:
  • R Satija, A Das, S Mühle, J Enderlein And DE Makarov, Kinetics of Loop Closure in Disordered Proteins: Theory vs Simulations vs Experiments, Kinetics of Loop Closure in Disordered Proteins: Theory vs Simulations vs Experiments., 124, 3482 - 3493 (2020), DOI:
  • Kaustav Bhattacharjee, Korak Biswas And and Bhagavatula L. V. Prasad, Unraveling the Role of Excess Ligand in Nanoparticle Pattern Formation from an Evaporatively Dewetting Nanofluid Droplet, Journal of Physical Chemistry C., 124, 23446 - 23453 (2020), DOI:10.1021/acs.jpcc.0c07259.
    Nanoparticle (NP) patterning on a solid surface via nanofluid droplet evaporation is one of the most fascinating topics of research. Quite intriguingly, though a dose of excess ligand has been invariably included in all of the experimental studies that resulted in large-area NP patterns, the role of this excess ligand has been addressed inadequately in the modeling studies carried out so far. Addressing this, we have conducted systematic studies by including excess ligand both in our experiments and modeling, and correlated the results with each other. For this, we prepared nearly monodispersed thiolprotected gold nanoparticle dispersion in toluene and added calculated amounts of excess thiol before drop-casting it onto a transmission electron microscopy (TEM) grid. Subsequently, upon solvent evaporation, the patterns formed were imaged using conventional electron microscopy and analyzed with customized image processing tools, to perform statistically significant measurements. Our study demonstrates the ability of soluble excess ligand to induce NP aggregation under nonequilibrium condition, leading to large-area monolayer formation. These experimental results were then rationalized by Monte Carlo simulations, based on a modified coarse-grained two-dimensional (2D) lattice-gas model. We found that excess ligand facilitates NP spinodal phase separation under nonequilibrium conditions, largely governed by the interplay between ligand?solvent and nanoparticle?ligand interactions. Using power spectrum density analysis, we clearly demonstrate that these spatial patterns have fractal surface characteristics due to persistent fractional Brownian motion within subdiffusion limit.
  • Shatabdi Porel Mukherjee* And Pattayil Alias Joy and Vijayakrishnan Jeyavani, POLYMERIC FLAMMABLE COMPOSITIONS, Provisional Patent filed on July 12, 2019, with CSIR No 2019-NF-0124 (application no 2019012837390), Final Submission on July 12., , (2020).
  • Ashvini B. Deshmukh, Pravin K. Dwivedi, Archana C. Nalawade, Mohammed S. Qureshi And Manjusha V. Shelke*, Highly durable Li-ion battery anode from Fe3O4 nanoparticles embedded in nitrogen-doped porous carbon with improved rate capabilities, Journal of Materials Science., 55, 15667 - 15680 (2020).
  • Poonam Yadav, Neha Sharma, Apurva Patrike, Ylias M. Sabri, Lathe A. Jones And Manjusha V. Shelke*, Electrochemical Evaluation of the Stability and Capacity of rGO Wrapped Copper Antimony Chalcogenide Anode for Li-Ion battery, ChemElectroChem., 7, 3291 - 3300 (2020).
  • Pravin K. Dwivedi, Aathira Nair, Rupali S. Mehare, Vikash Chaturvedi, Kavita Joshi* And Manjusha V. Shelke*, Experimental and theoretical investigations of the effect of heteroatom-doped carbon microsphere supports on the stability and storage capacity of nano-Co3O4 conversion anodes for application in lithium-ion batteries, Nanoscale Advances., 2, 2914 - 2924 (2020).
  • Poonam Yadav, Wahid Malik, Pravin K Dwivedi, Lathe A. Jones And Manjusha V. Shelke*, Electrospun Nanofibers of Tin Phosphide (SnP0.94) Nanoparticles Encapsulated in a Carbon Matrix: A Tunable Conversion-cum-Alloying Lithium Storage Anode, Energy & Fuels., 34, 7648 - 7657 (2020).
  • Poulomi Sengupta, Vinay Agrawal And Bhagavatula L. V. Prasad*, Development of a Smart Scaffold for Sequential Cancer Chemotherapy and Tissue Engineering, ACS Omega., 5, 20724 - 20733 (2020), DOI:10.1021/acsomega.9b03694.
    The fabrication of a dual-functional drug-containing porous polymeric scaffold by layer-by-layer surface modification involving citrate-stabilized gold nanoparticles and cisplatin molecules is being reported. These scaffolds were characterized by electron microscopy and X-ray photoelectron spectroscopy. The capability of the scaffolds to release hydrated cisplatin in a slow and sustained manner over two days is established. Most importantly, the scaffolds turn nontoxic and cell-friendly after drug release, thus allowing the noncancerous fibroblast cells to adhere and proliferate (from 5000 cells to 16,000 cells in 6 days), becoming a potential solution toward an effective drug-carrying scaffold for volume-filling applications. The scaffold-mediated cancer cell killing and fibroblast cell proliferation were confirmed by fluorescence microscopy imaging, flow cytometry, and cell proliferation assays. We surmise that such a dual-purpose (drug-delivery and volume-filler) scaffold could help avoid the multiple surgical interventions needed for tumor surgery and cosmetic corrections. To the best of our knowledge, this is the first example of scaffolds with such a dual functionality which gets manifested in a sequential manner.
  • M. N. Aher, N. D. Erande, V. A. Kumar And M. Fernandes and R. G. Gonnade, Influence of fluorine substitution on the mol­ecular conformation of 3?-de­oxy-3?-fluoro-5-methyl­uridine, Acta Cryst. Section C., 76, 346 - 352 (2020), DOI:
  • C. P. George And E. Sangtani and R. G. Gonnade, Crystal structure of a 1:1 co-crystal of the anti­cancer drug gefitinib with azelaic acid, Acta Cryst. Section E., E76, 884 - 888 (2020), DOI:
  • Christy P. George, Sridhar Hanamant Thorat, Parth S Shaligram And P R Suresha and Rajesh G. Gonnade* , Drug-Drug Cocrystals of Anticancer Drugs Erlotinib-Furosemide and Gefitinib-Mefenamic acid for Alternative Multi-Drug Treatment, CrystEngComm., 22, (2020), DOI:
  • Sheena Agarwal, Shweta Mehta And Kavita Joshi*, Understanding the ML black box with simple descriptors to predict cluster–adsorbate interaction energy, New Journal of Chemistry., 44, 8545 - 8553 (2020), DOI:10.1039/D0NJ00633E.
    Density functional theory (DFT) is currently one of the most accurate and yet practical theories used to gain insight into the properties of materials. Although successful, the computational cost required is still the main hurdle even today. In recent years, there has been a trend of combining DFT with Machine Learning (ML) to reduce the computational cost without compromising accuracy. Finding the right set of descriptors that are simple to understand in terms of giving insights about the problem at hand, lies at the heart of any ML problem. In this work, we demonstrate the use of nearest neighbor (NN) distances as descriptors to predict the interaction energy between the cluster and an adsorbate. The model is trained over a size range of 5 to 75 atom clusters. When the training and testing is carried out on mutually exclusive cluster sizes, the mean absolute error (MAE) in predicting the interaction energy is ? 0.24 eV. MAE reduces to 0.1 eV when testing and training sets include information from the complete range. Furthermore, when the same set of descriptors are tested over individual sizes, the MAE further reduces to ?0.05 eV. We bring out the correlation between dispersion in the nearest neighbor distances and variation in MAE for individual sizes. Our detailed and extensive DFT calculations provide a rationale as to why nearest neighbor distances work so well. Finally, we also demonstrate the transferability of the ML model by applying the same recipe of descriptors to systems of different elements like (Na10), bimetallic systems (Al6Ga6, Li4Sn6, and Au40Cu40) and also different adsorbates (N2, O2, and CO).
  • Pravin K. Dwivedi, Aathira Nair, Rupali S. Mehare, Vikash Chaturvedi, Kavita Joshi* And Manjusha V. Shelke*, Experimental and theoretical investigations of the effect of hetero-atom doped Carbon micro-sphere support on stability and storage capacity of nano-Co3O4 conversion anode for Lithium-ion batteries, Nanoscale Advances., 2, 2914 - 2924 (2020), DOI:10.1039/D0NA00261E.
    Conversion type anode materials are intensely being studied for Li-ion batteries (LIBs) for their potentially higher capacities over current graphite-based anodes. This work describes the development of high capacity and stable anode from a nanocomposite of N and S co-doped Carbon spheres (NSCS) with Co3O4 (NSCS-Co3O4). Hydrothermal reaction of saccharose with L-cysteine has been carried out followed by its carbonization. CSs, when used as support for conversion type materials provide efficient electron/ion transfer channels enhancing the overall electrochemical performance of the electrodes. Additionally, hetero atoms doped in carbon matrix alter the electronic properties, often increasing the reactivity of the carbon surface and reported to be effective for anchoring metal oxide nanoparticles. Consequently, the NSCS-Co3O4nanocomposites developed in this work exhibit enhanced and stable reversible specific capacity over the cycling. Stable cycling behavior is observed at 1 Ag-1 with 1285 mAhg-1 of specific capacity retained after 350 cycles alongwith more than 99% of coulombic efficiency. This material shows an excellent rate capability with specific capacity retained to 745 mAhg-1 even at a high current density of 5 Ag-1. Detailed DFT based calculations have revealed the role of doped support in controlling the volume expansion upon lithiatio
  • Sheena Agarwal, Shweta Mehta, Nivedita Kenge, Siva Prasad Mekala, Vipul Patil, T. Raja And Kavita Joshi*, Mixed metal oxide: A new class of catalyst for methanol activation, Applied Surface Science., , (2020).
    In this work, we propose a mixed metal oxide as a catalyst and demonstrate it's ability to not only activate the MeOH molecule upon adsorption but also dissociate O-H and one of it's C-H bonds. MeOH activation is compared on two prominent facets of \znalo~ viz. (220) and (311). While spontaneous O-H bond dissociation is observed on both facets, C-H bond dissociates only on the (311) surface. Multiple factors like atomic arrangement and steps on the surface, coordination of surface atoms, and their effective charges have a combined effect on MeOH activation. The (311) surface offers higher catalytic activity in comparison with (220) surface. Having a stepped surface, availability of multiple sites, and variation in the charge distribution are some of the reasons for better catalytic performance of (311) facet. Effect of orientation of MeOH with respect to the surface adds both, information and complexity to the problem. Observations pertinent to understanding this effect are also reported. A detailed analysis of atomic arrangement on the two surfaces provides a rationale as to why MeOH gets dissociated spontaneously on the mixed metal oxide. The promising results reported here opens up a new class of catalyst for research.
  • Singh A K, Mele Kavungathodi M F And Nithyanandhan J, Alkyl-Group-Wrapped Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells: Branched Alkyl Chains Modulate the Aggregation of Dyes and Charge Recombination Processes, ACS Applied Materials & Interfaces., 12, 2555 - 2565 (2020), DOI:10.1021/acsami.9b19809.
  • Rajalaxmi Sahoo, D.S. Shankar Rao, Uma S. Hiremath, C.V. Yelamaggad, Pravin Shinde, B.L.V. Prasad And S. Krishna Prasad, Influence of gold nanorods on the structure and photonic bandgap in atwist grain boundary phase with smectic C* blocks, Journal of Molecular Liquids., 299, 112117(1 - 10) (2020), DOI:10.1016/j.molliq.2019.112117.
  • Pooja S. Deshpande, Vijay R. Chaudhari And and Bhagavatula L. V. Prasad, Mechanistic Aspects of Methanol Electro-Oxidation Reaction through Cyclic Voltammetry: Is It Correct to Blame Carbon Monoxide for Catalyst Poisoning?, Energy Technology., 8, 1900955(1 - 7) (2020), DOI:10.1002/ente.201900955.
  • Vedi Kuyil Azhagan M , Rabah Boukherroub* And Manjusha V Shelke*, Flexible Energy Storage Device Based on Poly(N-phenylglycine), an Incentive-Energy Pseudocapacitive Conducting Polymer, and Electrochemically Exfoliated Graphite Sheets, ACS Sustainable Chemistry & Engineering., 8, 6433 - 6441 (2020).
  • K Shijina, Rajith Illathvalappil, S Nisa, GS Sailaja, A Peer Mohamed, Balagopal N Nair, Gopinathan M Anilkumar, Sreekumar Kurungot, Takeo Yamaguchi And US Hareesh, Fe3+ stabilized 3D cross-linked glycine-melamine formaldehyde networks as precursor for highly efficient oxygen reduction catalyst in alkaline media, Materials Letters., 264, 127365 (2020), DOI:10.1016/j.matlet.2020.127365.
  • Vidyanand Vijayakumar, Diddo Diddens, Andreas Heuer, Sreekumar Kurungot, Martin Winter And Jijeesh Ravi Nair, Dioxolanone anchored poly (allyl ether)-based cross-linked dual-salt polymer electrolytes for high-voltage lithium metal batteries, ACS Applied Materials & Interfaces., 12, 1, 567 - 579 (2020), DOI:10.1021/acsami.9b16348.
  • Gopalakrishnan Gopu Soma Sundaram Meenakshi Sundaram, Selvam Karthick, Krishnamurty Sailaja And Rajendran Karkuzhali, Theoretical study on cyclophane amide molecular receptors and its complexation behavior with TCNQ, Journal of Photochemistry and Photobiology B: Biology., 203, 111735 (2020).
  • Poonam Yadav, Pravin K. Dwivedi, Surendar Tonda, Rabah Boukherroub And Manjusha V. Shelke*, Metal and Non-metal Doped Metal Oxides and Sulfides. In:Green Photocatalysts, Environmental Chemistry for a Sustainable World, Springer., 34, 89 - 138 (2020).
  • Vijayakrishnan Jeyavani, Sayali Pawar, Arun Dadwal, Pattayil Alias Joy And Shatabdi Porel Mukherjee*, Size-controlled Cobalt Ferrite Nanocrystals: Magnetically separable Reusable Nanocatalysts for Selective Oxidation of Styrene, ChemistrySelect., 4, 6524 - 6531 (2019), DOI:10.1002/slct.201900714.
    IF: 2.109; Superparamagnetic cobalt ferrite (CFO) nanocrystals (NCs) with sizes ?6 nm and ?4 nm were synthesized using a facile solvothermal method using fatty acids, lauric acid and stearic acid, as the capping agents. The synthesized nanocrystals were well characterized by XRD, FT-IR, XPS, SEM and TEM. The formation mechanism was explored and it was shown that the fatty acid was actually chemisorbed as a carboxylate onto the surface of CFO NCs. The experimental results specify that the size and size distribution of the CFO NCs were highly dependent on the length of fatty acid hydrophobic chain. Corresponding changes of the magnetic properties were investigated by measuring magnetization as a function of field and temperature, which suggest that the CFO NCs were superparamagnetic in nature. The catalytic properties for the oxidation of styrene in organic medium were examined by using the synthesized CFO NCs with sizes ?6 nm and ?4 nm. The synthesized CFO NCs, well dispersible in organic media, were demonstrated to be highly catalytically active, reached 100% conversion of styrene in 12 h with ?77% and ?82% selectivity for styrene oxide respectively. The magnetic CFO nanocatalysts were easily separated and recovered from the reaction medium by an external magnet, and reused for several cycles without losing catalytic selectivity for styrene oxide.
  • Supriya Hanmant Gaikwad, Aswathi Koratti And Shatabdi Porel Mukherjee*, Facile tuning of Ag@AgCl cubical hollow nanoframes with efficient sunlight-driven photocatalytic activity, Applied Surface Science., 465, 413 - 419 (2019), DOI:10.1016/j.apsusc.2018.09.163.
    IF: 6.707; In this work, a facile controlled synthesis of plasmonic photocatalyst, Ag@AgCl hollow cubic cage with the tuning of nanoframe structures was reported. AgCl cubical hollow nanoframes were primarily prepared using sacrificial NaCl template protocol. Ion exchange reaction between Ag+ in the solution and NaCl, in presence of poly(vinylpyrrolidone) (PVP) led to continuous nucleation followed by growth of AgCl on the surface of sacrificial NaCl template. The tuning of AgCl nanoframe structures was obtained by changing the AgNO3 concentration in the reactions. Afterwards, ethylene glycol assisted reduction of AgCl, produced Ag@AgCl, the metal@semiconductor composite with the homogeneous distribution of Ag nanoparticles on the surface of the AgCl hollow nanoframes. Efficient sunlight-driven photocatalytic activity to degrade Methylene blue (MB) (50 mL; 10 mg/L) with these Ag@AgCl hollow frames was also demonstrated. The plasmonic photocatalysts were exhibited photodegradation rates about 0.098–0.184 min?1 with high catalytic activity and recyclability for five cycles. Additionally, active species entrapping experiments were performed and a possible mechanism for the enhanced photocatalytic performance of the synthesized plasmonic photocatalyst was also proposed.
  • Rajesh Kanawade, Ajay Kumar, Dnyandeo Pawar, Kaushal Vairagi, Dattatray Late, Sudipta Sarkar, Ravindra K Sinha And Samir Mondal, Negative axicon tip-based fiber optic interferometer cavity sensor for volatile gas sensing, Optics express., 27, 7277 - 7290 (2019).
  • Ruijia Diao, GP Nayaka, Chengyi Zhu, Xiaohua Yu, Yannan Zhang, Ju Rong, Xiao Wang, Yingjie Zhang, Peng Dong, Mingyu Zhang, Xi Yang And Zhaolin Zhan, CePO4 Coated LiNi0. 6Co0. 2Mn0. 2O2 as Cathode Material and its Electrochemical Performance, Int. J. Electrochem. Sci., 14, 8070 - 8079 (2019), DOI:10.20964/2019.08.54 [I.F. 1.7]].
  • Zhongren Zhou, Peng Dong, Deyu Wang, Meng Liu, Jianguo Duan, GP Nayaka, Ding Wang, Cunying Xu, Yixin Hua And Yingjie Zhang, Silicon-titanium nanocomposite synthesized via the direct electrolysis of SiO2/TiO2 precursor in molten salt and their performance as the anode material for lithium ion batteries, Journal of Alloys and Compounds., 781, 362 - 370 (2019), DOI: [I.F. 5.3].
  • Jufeng Zhang, Ting Ren, GP Nayaka, Peng Dong, Jianguo Duan, Xue Li, Yingjie Zhang And Ding Wang, Design of polydopamine-encapsulation multiporous MnO cross-linked with polyacrylic acid binder for superior lithium ion battery anode, Journal of Alloys and Compounds., 783, 341 - 348 (2019), DOI: [I.F. 5.3].
  • GP Nayaka, Yingjie Zhang, Peng Dong, Ding Wang, Zhongren Zhou, Jianguo Duan, Xue Li, Yan Lin, Qi Meng, KV Pai, J Manjanna And G Santhosh, An environmental friendly attempt to recycle the spent Li-ion battery cathode through organic acid leaching, Journal of Environmental Chemical Engineering., 7(1), 102854 (2019), DOI: [I.F. 5.9].
  • Rajesh Kanawade, Ajay Kumar, Dnyandeo Pawar, Dattatray Late, Samir Mondal And Ravindra K Sinha, Fiber optic Fabry–Perot interferometer sensor: An efficient and fast approach for ammonia gas sensing, JOSA B., 36, 684 - 689 (2019).
  • Dnyandeo Pawar, Ajay Kumar, Rajesh Kanawade, Samir Mondal And Ravindra Sinha, Negative axicon tip micro-cavity with a polymer incorporated optical fiber temperature sensor, OSA Continuum., 2, 2353 - 2361 (2019).
  • Dhanraj B. Shinde, Ivan Vlassiouk, Marat Talipov And Sergei N. Smirnov, Exclusively Proton Conducting Membranes Based on Reduced Graphene Oxide Polymer Composites, ACS Nano., 13, 13136 (2019).
  • Srijan Chatterjee, Deborin Ghosh, Tapas Haldar, Pranab Deb, Sushil S. Sakpal, Samadhan H. Deshmukh, Somnath M. Kashid* And and Sayan Bagchi*, Hydrocarbon Chain-Length Dependence of Solvation Dynamics in Alcohol-Based Deep Eutectic Solvents: A Two-Dimensional Infrared Spectroscopic Investigation, J. Phys. Chem. B., 123, 9355 - 9363 (2019), DOI:
  • Somnath M. Kashid, Reman K. Singh, Hyejin Kwon, Yung Sam Kim*, Arnab Mukherjee* And and Sayan Bagchi*, Arresting an Unusual Amide Tautomer Using Divalent Cations, J. Phys. Chem. B., 123, 8419 - 8424 (2019), DOI:
  • H.S.Sasmal, A. Halder, S.Kunjattu, K.Dey, A.Nadol, T.G.Ajithkumar, P.R.Bedadur And R.Banerjee, Covalent Self-Assembly in Two Dimensions: Connecting Covalent Organic Framework Nanospheres into Crystalline and Porous Thin Films, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY., 141(51), 20371 (2019), DOI:10.1021/jacs.9b10788.
  • K.Anjali, T.G.Ajithkumar And P.A.Joy, Raman and Na-23 solid-state NMR studies on the lead-free ferroelectrics Bi-0.5(Na1-xKx)(0.5)TiO3 in the morphotropic phase boundary region, MATERIALS RESEARCH BULLETIN., 118, 110506 (2019), DOI:10.1016/j.materresbull.2019.110506.
  • C. Kalaiarasi, C. George, R. G. Gonnade And V. R. Hathwar and K. Poomani, Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole, Acta Cryst. Section B., B75, 942 - 953 (2019), DOI:
  • Kuntrapakam Hema Rajesh G. Gonnade and Kana M. Sureshan, Crystal?to?Crystal Synthesis of Helically Ordered Polymers of Trehalose by Topochemical Polymerization, Angewandte Chemie International Edition., 59, 2897 - 2903 (2019), DOI:
  • Samir R. Shaikh, Rupesh L. Gawade, Deepak Kumar, Amol Kotmale, Rajesh G. Gonnade* And and Tobias Stürzer, Crystal Engineering for Intramolecular ?–? Stacking: Effect of Sequential Substitution of F on Molecular Geometry in Conformationally Flexible Sulfonamides, Crystal Growth & Design., 19, 5665 - 5678 (2019), DOI:10.1021/acs.cgd.9b00667.
  • O. A. Bangal, V. Chaturvedi, P. K. Ajeet Babu And M. V. Shelke, Impedance Analysis and Equivalent Circuit Modelling of Cells subjected to Sinusoidal Vibration Test using Electrochemical Impedance Spectroscopy, IEEE Transportation Electrification Conference (ITEC-India)., , 1 - 6 (2019), DOI:10.1109/ITEC-India48457.2019.ITECINDIA2019-232.
  • Vedi K. A. Muniraj, Pravin K. Dwivedi, Parikshit S. Tamhane, Sabine Szunerits, Rabah Boukherroub* And Manjusha V. Shelke*, High Energy Flexible Supercapacitor-Synergistic Effects of Polyhydroquinone and RuO2·xH2O with Micro-sized, Few Layered, Self-Supportive Exfoliated-Graphite Sheets, ACS applied materials & interfaces., 11, 18349 - 18360 (2019).

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