Research Group Publications

• Nawghare I S, Deshmukh S S, Joshi K, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Far-red Active Squaraine Dye-Sensitized Photoanode for Dye-sensitized Solar Cells with a Copper (II/I) Electrolyte, J. Photochem. Photobiol. A Chem., 459, 116086 (2025), DOI:10.1016/j.jphotochem.2024.116086.
• Ajay Kumar, Viney Lohchab, Dnyandeo Pawar, Vimal Someshwar, Vikas Mathe, Sudhir Husale And Rajesh Kanawade, Real-time estimation of blood oxygenation parameters from human foot sole during leg elevation: A preliminary study with diffuse reflectance spectroscopy, Optics & Laser Technology., 181, 111706 (2025), DOI:https://doi.org/10.1016/j.optlastec.2024.111706.
• Doke AA and Jha SK, Identification of a Hidden, Highly Aggregation-prone Intermediate of Full-length TDP-43 that Triggers its Misfolding and Amyloid Aggregation, Biochemistry., , (2024).
• Tamara V, Doke AA And Das A and Jha SK, Deciphering the Monomeric and Dimeric Conformational Landscapes of the Full-length TDP-43 and the Impact of the C-terminal Domain, ACS Chemical Neuroscience., , (2024).
  Manuscript Accepted
• Pillai M, Patil AD And Das A and Jha SK, Pathological mutations D169G and P112H electrostatically aggravate the amyloidogenicity of the functional domain of TDP-43, ACS Chemical Neuroscience., , (2024).
  Manuscript accepted
• Patni D, Patil AD, Kirmire MS And Jha A and Jha SK, DNA-mediated formation of phase-separated coacervates of the nucleic acid-binding domain of TAR DNA binding protein (TDP-43) prevents its amyloid-like misfolding, ACS Chemical Neuroscience., , (2024), DOI:doi.org/10.1021/acschemneuro.4c00117.
• Sahil Dev, Sreenivasan Nagappan, Subrata Kundu* And Shatabdi Porel Mukherjee*, Bifunctional Nano-Electrocatalyst: Semi-Amorphous Cobalt Tungstate-Based Nanocomposites Surpassing Amorphous and Crystalline Counterparts, ACS Applied Materials & Interfaces (Submitted for Publication)., , (2024).
• Akash Yadav · Ratnesh Jha · Akash Bhatkar · Aditi Kamble · Vishal Vaishnav · Shivamurthy P. Bogalera · Marimuthu Manikandan · Girish Praveen Nayaka · Shubhangi Umbarkar · Thirumalaiswamy Raja · Kushal D. Bhatte, An efective, facile, and rapid synthesis of nanosized Mn3O4 using a microwave route, Journal of Nanoparticle Research., 26, 239 (2024), DOI:https://doi.org/10.1007/s11051-024-06148-3. (IF: 2.3).
• Pillai M and Jha SK, Conformational Enigma of TDP-43 Misfolding in Neurodegenerative Disorders, ACS Omega., 9, 40286 - 40297 (2024), DOI:doi.org/10.1021/acsomega.4c04119.
• Ingole K B, Deshmukh S, Tushar V, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Triazatruxene Amine Donor-Based Visible-Light Responsive Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells, ACS Appl. Energy Mater., 7, 7982 - 7991 (2024), DOI:10.1021/acsaem.4c01591.
• Singh A, Singh A K, Dixit R, Vanka K, Krishnamoorthy K And Nithyanandhan J, Effect of Position of Donor Units and Alkyl Groups on Dye-Sensitized Solar Cell Device Performance: Indoline–Aniline Donor-Based Visible Light Active Unsymmetrical Squaraine Dyes, ACS Omega., 9, 16429 - 16442 (2024), DOI:10.1021/acsomega.4c00123.
• Sidharth Barik, Geeta Pandurang Kharabe, Pragnya Paramita Samal, Rajashri R. Urkude, Sachin Kumar, Athira Yoyakki, C. P. Vinod, Sailaja Krishnamurty And Sreekumar Kurungot , Breaking the Pt Electron Symmetry and OH Spillover towards PtIr Active Center for Performance Modulation in Direct Ammonia Fuel Cell, SMALL., Just Accepted Manuscript, (2024), DOI:10.1002/smll.202406589.
  In this article, a novel catalyst, Pt4Ir/ANGr, is introduced composed of PtIr alloy nanoparticles decorated on AlOOH/NGr composite. The AlOOH provides an –OH?rich surface conducive to the facile adsorption and decoration of the PtIr alloy nanoparticles and OHad species spillover from AlOOH to the Pt4Ir active center during AOR, further validating the higher experimental activity obtained in Pt4Ir/ANGr.
• Athira Babu, Swati Dilwale And Sreekumar Kurungot, Interlayer Space Engineering-Induced Pseudocapacitive Zinc-Ion Storage in Holey Graphene Oxide-Bearing Vertically Oriented MoS2 Nano-Wall Array Cathode for Aqueous Rechargeable Zn Metal Batteries, SMALL., Just Accepted Manuscript, (2024), DOI:10.1002/smll.202406926.
  In this work, we investigated the benefits of the structural transformation of oxygen incorporated molybdenum sulfide (O-MoS2), that is realized with modified graphene oxide with in-plane surface nanopores (holey graphene oxide/hGO). The unique structure of our cathode material allows for rapid ion transport and efficient charge/discharge processes, resulting in a high discharge capacity.
• Swati Dilwale, Priyanka Pandinhare Puthiyaveetil, Athira Babu And Sreekumar Kurungot , Phytic Acid Customized Hydrogel Polymer Electrolyte and Prussian Blue Analogue Cathode Material for Rechargeable Zinc Metal Hydrogel Batteries, SMALL., Just Accepted Manuscript, (2024), DOI:10.1002/smll.202311923.
  Zinc anode deterioration in aqueous electrolytes, and Zn dendrite growth is a major concern in the operation of aqueous rechargeable Zn metal batteries (AZMBs). To tackle this the replacement of aqueous electrolytes with a zinc hydrogel polymer electrolyte (ZHPE) is presented in this study. This method involves structural modifications of the ZHPE by phytic acid through an ultraviolet (UV) light-induced photopolymerization process. The high membrane flexibility, high ionic conductivity (0.08 S cm-1), improved zinc corrosion overpotential, and enhanced electrochemical stability value of ~2.0 V vs Zn|Zn2+ show the great potential of ZHPE as an ideal gel electrolyte for rechargeable zinc metal hydrogel batteries (ZMHBs).
• Geeta Pandurang Kharabe, Sidharth Barik, Sudheesh Kumar Veeranmaril, Aathira Nair, Rajith Illathvalappil, Athira Yoyakki, Kavita Joshi, C. P. Vinod And Sreekumar Kurungot, Aluminum, Nitrogen-Dual-Doped Reduced Graphene Oxide coexisting with CobaltEncapsulated Graphitic Carbon Nanotube as an Activity Modulated Electrocatalyst for Oxygen Electrochemistry Applications, SMALL., Just Accepted Manuscript, (2024), DOI:10.1002/smll.202400012.
  Given the benefits of Al and its limited research on electrocatalysis, we present here the creation of a potential bifunctional ORR and OER electrocatalyst made of Co-encapsulated carbon nanotubes co-existing with Al, N-dual-doped reduced graphene oxide (Al, Co/N-rGCNT). The potential of the developed catalyst could be demonstrated for RZAB with respect to the charging and discharging cycling, validating the use of an economical and environmentally benign catalyst for an emerging energy solution.
• Priyanka Pandinhare Puthiyaveetil, Arun Torris, Swati R Dilwale, Fayis Kanheerampockil And Sreekumar Kurungot , Cathode|Electrolyte Interface Engineering by a Hydrogel Polymer Electrolyte for a 3D Porous High-Voltage Cathode Material in a Quasi-Solid-State Zinc Metal Battery by In Situ Polymerization, SMALL., Just Accepted Manuscript, (2024), DOI:10.1002/smll.202403158.
  This manuscript reports a quick and efficient synthesis protocol for the hydrogel polymer electrolyte and zinc-doped manganese oxide (Zn-MnO) as a high-voltage 3D porous cathode for quasi quasi-solid state rechargeable zinc metal battery (QSS-RZMB). The full cell fabrication with PHPZ-30 and Zn-MnO cathode shows promising performance and high voltage operability.
• Ashwini Verma, Nikhil Wilson And Kavita Joshi, Solid state hydrogen storage: decoding the path through machine learning, International Journal of Hydrogen Energy., 50, 1518 - 1528 (2024), DOI:https://doi.org/10.1016/j.ijhydene.2023.10.056.
  We present a machine learning (ML) framework HEART (HydrogEn storAge propeRty predicTor) for identifying suitable families of metal alloys for hydrogen storage under ambient conditions. Our framework includes two ML models that predict the hydrogen storage capacity (HYST) and the enthalpy of hydride formation (THOR) of multi-component metal alloys. We demonstrate that a chemically diverse set of features effectively describes the hydrogen storage properties of the alloys. In HYST, we use absorption temperature as a feature which improved H2wt% prediction significantly. For out-of-the-bag samples, HYST predicted H2wt% with R2 score of 0.81 and mean absolute error (MAE) of 0.45 wt% whereas R2 score is 0.89 and MAE is 4.53 kJ/molH2 for THOR. These models are further employed to predict H2wt% and H for 6.4 million multi-component metal alloys. We have identified 6480 compositions with superior storage properties (H2wt% 2.5 at room temperature and H 60 kJ/molH2). We have also discussed in detail the interesting trends picked up by these models like temperature dependent variation in the rate of hydrogenation and alloying effect on H2wt% and H in different families of alloys. Importantly certain elements like Al, Si, Sc, Cr, and Mn when mixed in small fractions with hydriding elements like Mg, Ti, V etc. systematically reduce H without significantly compromising the storage capacity. Further upon increasing the number of elements in the alloy i.e from binary to ternary to quaternary, the number of compositions with lower enthalpies also increases. From the 6.4 million compositions, we have reported new alloy families having potential for hydrogen storage at room temperature. Finally, we demonstrate that HEART has the potential to scan vast chemical spaces by narrowing down potential materials for hydrogen storage.
• S Mehta, M Kasabe, S Umbarkar And K Joshi, From Digital Blueprint to Chemical Reality: Methanol to Formaldehyde at Ambient Conditions, Applied Surface Science., 669, 160527 (2024), DOI:https://doi.org/10.1016/j.apsusc.2024.160527.
  Partial oxidation of methanol to value-added products presents an intriguing and challenging process. Among these products, formaldehyde is the simplest and one of the most vital aliphatic aldehydes, with extensive application across various domains. Industrially, silver and iron-molybdenum oxides are used as catalysts for converting methanol to formaldehyde at elevated temperatures (600? C and 250-400? C, respectively). However, in this computational and experimental study, we have demonstrated the efficacy of ZnO as a catalyst. Notably, in the presence of ZnO, methanol readily converts to formaldehyde even under ambient conditions. We employed periodic density functional theory (DFT) to explore the (1011) facet of ZnO to elucidate its interaction with methanol. Our comprehensive analysis identified the most active facet (1011) involved in the spontaneous conversion of methanol to formaldehyde. Subsequently, experimental validation supported our theoretical findings, demonstrating the conversion of methanol to formaldehyde with 100% selectivity at room temperature and atmospheric pressure in the presence of ZnO. This study exemplifies the pivotal role of theory in catalyst design.
• N Wilson, AD Verma, PR Maharana, AB Sahoo And K Joshi, HyStor: An Experimental Database of Hydrogen Storage Properties for Various Metal Alloy Classes, International Journal of Hydrogen Energy., , (2024), DOI:https://doi.org/10.26434/chemrxiv-2024-6.
  In this work, we introduce the HyStor database, consisting of 1280 metal alloys along with their hydrogen storage capacities (H2wt%) as a function of absorption temperature. Given the lack of updates in the existing open-access HydPark database since 2002, we sourced compositions from recent research articles and various patent documents, resulting in a total of 468 compositions. The addition is reflected in the data across all existing classes of alloy compositions, and low entropy alloys (LEA), medium entropy alloys (MEA), and high entropy alloys (HEA) have been included. This has broadened the scope of the database to encompass the latest materials of interest for hydrogen storage. HyStor contains a representation of 54 elements, with a temperature range of 200-800K and an H2wt% range of 0.1-7.19. To ensure data quality, we conducted thorough checks for duplicate entries, erroneous data, and conflicting compositions within the database. Furthermore, we conducted multiple tests to identify potential outlier compositions by benchmarking the database against the pre-trained HYST model on HydPark data. After eliminating these potential outliers, we successfully improved the error metrics of the HYST model, reducing the Mean Absolute Error (MAE) from 0.32 to 0.28 and increasing the R2 score from 0.78 to 0.82. We also tested individual classes and observed that the performance of the HYST model has increased for the majority of the classes.
• Aritra Bhowmik, Sanjivani Bamane And and Manish Kumar Mishra*, Structural Basis for Two-Dimensional Flexible Pharmaceutical Solvate Crystal: Indomethacin Methanol, CrystEngComm., , (2024), DOI:https://doi.org/10.1039/D4CE00920G (Just Accepted).
• Mollah Rohan Ahsan, Harshit Varma, Manish Kumar Mishra And Arijit Mukherjee, Template-Assisted Visible Light-Induced [2 + 2] Photodimerization in a Pseudopolymorphic Binary Solid: Topotactic Transformation vs Photoinduced Crystal Melting, Crystal Growth & Design., 24, 5193 - 5199 (2024), DOI:https://doi.org/10.1021/acs.cgd.4c00426.
• Jadhav A P, Singh A K, Pandya R, Vanka K, Krishnamoorthy K And Nithyanandhan J, Far-red Active Unsymmetrical Squaraine Dyes Containing N-Arylated Indoline Donors for Dye Sensitized Solar Cells, Photochem Photobiol., 100, 1116 - 1126 (2024), DOI:10.1111/php.13907.
• Singh A, Singh A K, Dixit R, Vanka K, Krishnamoorthy K And Nithyanandhan J, Visible, Far-red and NIR Active Unsymmetrical Squaraine Dyes based on Extended Conjugation within the Polymethine Framework for Dye-sensitized Solar Cells, ACS Appl. Energy Mater., 7, 1461 - 1475 (2024), DOI:10.1021/acsaem.3c02610.
• Akhil Pathania And and Sayan Bagchi*, Slowdown of Solvent Structural Dynamics in Aqueous DMF Solutions, Chemical Physics Impact., , 100711 (2024), DOI:https://doi.org/10.1016/j.chphi.2024.100711.
• B P Shivamurthy, G Santhosh And G P Nayaka, Role of Nanomaterials in Lithium-Ion Batteries, Apple Academic Press., 1 st Edition, 113 - 140 (2024), DOI:https://doi.org/10.1201/9781032684420. (Book Chapter).
• G Santhosh And GP Nayaka, Metal Oxide Nanoparticles and Their Importance in Energy Devices, Apple Academic Press., 1 st Edition, (2024), DOI:https://doi.org/10.1201/9781032684420. (Book Chapter).
• Vijayakrishnan Jeyavani, † Deepali Kondhekar, † Meema Bhati, Sahil Dev, Kavita Joshi, * R. Nandini Devi And * and Shatabdi Porel Mukherjee*, Remarkable SO2 and H2S Resistant Ability on CO Oxidation by Unique Pd/WO3 3D Hollow Sphere Nanocatalyst: Correlating Structure-Activity Relationships on SO2 Exposure (Front Cover for ACS Applied Energy Materials; https://pubs.acs.org/toc/aaemcq/7/4), ACS Applied Energy Materials (Full Paper)., 7, 1476 - 1487 (2024), DOI:https://doi.org/10.1021/acsaem.3c02664.
  IF: 6.4; The Cover Art associated with the manuscript has been selected as the Front Cover for ACS Applied Energy Materials. https://pubs.acs.org/toc/aaemcq/7/4 We report a simple inorganic route for synthesizing a Pd/WO3 3D hollow sphere nanocatalyst, where Pd nanoparticles are encapsulated and well distributed on porous tungsten oxide nanospheres. The synthesis protocol has advantages, as it requires no surfactant or stabilizing agent, Pd loading is easily tuned, and the as-synthesized nanomaterials can be directly used as catalysts for the CO oxidation reaction. The synthesized nanocatalyst exhibited 100% CO to CO2 conversion efficiency at 260 °C. In addition, the nanocatalyst demonstrated remarkable SO2 (3 ppm) tolerance during the CO oxidation reaction for prolonged SO2 sulfation of 1–21 h at 260–400 °C. This represents the longest SO2 exposure time reported to date based on a single metal Pd/support-based nanocatalyst. No decrement in CO conversion efficiency was observed even after SO2 (3 ppm) treatment for 21 h for the first time based on a single metal Pd-based nanocatalyst. Moreover, the synthesized nanocatalyst shows H2S (4 ppm), even in situ H2S tolerance during the CO oxidation reaction at 260 °C for 1–3 h and exhibited less sensitivity to prolonged and stringent sulfur exposure, with the highest H2S concentration and maximum 100% CO to CO2 conversion efficiency obtained after H2S treatment for the first time based on a Pd-based nanocatalyst to the best of our knowledge. The composition and structure of the R-Pd/WO3 nanocatalyst were not much influenced, even after the prolonged SO2 and H2S exposure during the CO oxidation reaction, as verified from spent catalyst analysis. Finally, our DFT-based model provides insights into understanding the observed sulfur resistance on Pd/WO3 by analyzing the underlying electronic structure. Therefore, our strategic synthesis methodology will open up many opportunities to select Pd/metal oxide-based nanomaterials for designing highly efficient, stable, and SO2/H2S-resistant nanocomposite catalyst.
• Prachi Kour, Pragati Sahu, Neha Dambhare, Arup Kumar Rath And Shatabdi Porel Mukherjee*, Lead-Free Low-Dimensional Tetraalkylammonium Manganese- and Copper-based Hybrid Organic-Inorganic Perovskites for Visual Fluorometric Pb2+ Ion Detection, ACS Applied Optical Materials (Full paper)., , (2024), DOI:https://doi.org/10.1021/acsaom.4c00182.
  For the first time, we have synthesized lead (Pb)-free manganese (Mn)- and copper (Cu)-based hybrid organic?inorganic perovskite (HOIP) compounds, compound 1, (TEA)2MnBr4, compound 2, (TBA)2MnBr4, compound 3, (TEA)2CuBr4, and compound 4, (TBA)CuBr2 (where TEA is tetraethylammonium and TBA is tetrabutylammonium), under ambient conditions via mechanochemical synthesis methodology using a Kakuhunter-made planetary mixer. The compounds are characterized as 2D except for (TBA)CuBr2, which has crystallized in the 0D lattice. The synthesized compounds are phase pure and show a stable solid-state emission at room temperature. The Mn-based perovskite compound 1 showed excellent environmental photostability for over a month and reasonable stability under a relative humidity of 70-80%. The nanoparticle (NP) dispersions of compounds 1 and 2 were used further for fluorescence titration studies using various heavy metal cations, including transition metals and lanthanides (e.g., Y3+, Nb3+, Co2+, Ni2+, Ag+, Zn2+, Cd2+, Pb2+, Gd3+, and Dy3+), where they showed good fluorescence switching by the Pb2+ ion. Compound 1 demonstrated excellent fluorescence switching performance with Pb2+ titration with a Pb2+ detection limit of 2.43 × 10-8 M and hence can be used to fabricate a Pb2+ calorimetric sensor. A preliminary visual thin film-based sensor using NPs of compound 1 was fabricated to test the change in emission from blue to green in correlation with the results obtained in the NP solution during Pb2+ ion sensing. A fascinating in situ ion-exchange-based mechanism for the sensitivity of NPs of compound 1 is confirmed. This study reveals the ability of Pb-free Mn-based HOIPs to detect an oxidizing metal cation, Pb2+, efficiently and quantitatively
• Vijayakrishnan Jeyavani, Shanmugasundaram Manoj And and Shatabdi Porel Mukherjee*, Effect of Transition Metals (Mn, Co, Ni, and Zn) in Size-Controlled Metal Ferrite Nanocrystals on the Electrocatalytic Oxygen Evolution Reaction, ACS Applied Nano Materials., 7, 17776 - 17785 (2024), DOI:https://doi.org/10.1021/acsanm.4c03007.
  IF: 5.3 Metal ferrite (MFO) M2+Fe2O4 (M2+ = Mn, Co, Ni, and Zn) nanocrystals (NCs) with a controlled size of ~4 nm were synthesized using stearic acid as the capping agent via a facile solvothermal method. The as-synthesized MnFe2O4 (MnFO), CoFe2O4 (CoFO), NiFe2O4 (NiFO), and ZnFe2O4 (ZnFO) NCs were characterized by XRD, FT-IR, Raman, XPS, TGA, TEM, and HRTEM analyses. The electrocatalytic oxygen evolution reaction (OER) is significant for future renewable energy to produce pure hydrogen (H2) fuels through H2O splitting. However, because of the complex proton-coupled multielectron transfer process, it is kinetically quite challenging. Fe-containing transition metal-based electrocatalysts are well studied since it has been observed that Fe has a significant role in enhancing OER activity. It is wellknown that the size and shape of the Fe/ferrite-based nanoelectrocatalyst play a vital role in electrocatalysis reactions. However, it is also critical to understand the effect of other earth-abundant and cost-effective transition metal ions (e.g., Mn, Co, Ni, and Zn) combined with Fe/ferrite NC-based OER electrocatalytic reactions while keeping the size of NCs constant and compare their electrocatalytic properties toward the development of advanced nanoelectrocatalysts, which is rarely studied to the best of the authors knowledge. Therefore, herein, the electrocatalytic properties for OER were examined by using the as-synthesized MnFO, CoFO, NiFO, and ZnFO NCs to understand the effect of metal ions (Mn, Co, Ni, and Zn) on the Fe-based nanoelectrocatalysts by keeping the size of the nanoelectrocatalysts constant at ~4 nm. Additionally, the influence of different substrates, e.g., carbon paper (CP) and nickel foam (NF), on the electrocatalytic activity of MFO (MnFO, CoFO, NiFO, and ZnFO) NCs was also compared. Interestingly, as an OER nanoelectrocatalyst, the CoFO NCs on the CP substrate show better electrochemical OER activity than other MFO NCs, with a Tafel slope value of 49.4 mV dec-1, an ECSA of 112 cm2, and a long-term stability of 24 h, which is comparatively higher than the other as-synthesized MFO NCs. On the other hand, MnFO NCs on the NF substrate show better electrochemical OER activity than the other as-synthesized MFO NCs. Therefore, this work highlights the effect of the substrate and the influence of transition metals, e.g., Mn, Co, Ni, and Zn, on size-controlled Fe-based nanoelectrocatalysts toward developing advanced OER electrocatalysts.
• Maria Kurian, Suresha P. Ranganath, Vidyanand Vijayakumar, Sneha Sivadasan, Rachna Maria Kurian, Manohar V. Badiger And Sreekumar Kurungot, F-Doped Nickel Cobalt Oxide-Carbon Composite Electrocatalysts Paired with Mechanically Robust Anion-Conducting Chitosan Membranes for Flexible and Rechargeable Zinc–Air Batteries, ACS Appl. Energy Mater., Just Accepted Manuscript, (2024), DOI:10.1021/acsaem.4c01261.
• Srijan Chatterjee, Samadhan H. Deshmukh, Tubai Chowdhury And and Sayan Bagchi*, Viscosity effects on the dynamics of diols and diol-based deep eutectic solvents, Photochemistry and Photobiology., 100, 946 - 955 (2024), DOI:https://doi.org/10.1111/php.13950.
• Sushil Sakpal, Suranjana Chakrabarty, Kambham Devendra Reddy, Samadhan H. Deshmukh, Rajib Biswas*, Sayan Bagchi* And and Anup Ghosh*, Perturbation of Fermi Resonance on Hydrogen-Bonded > C?O: 2D IR Studies of Small Ester Probes, The Journal of Physical Chemistry B., 128, 4440 - 4447 (2024), DOI:https://doi.org/10.1021/acs.jpcb.3c06698.
• Samadhan H. Deshmukh, Sushma Yadav, Tubai Chowdhury, Akhil Pathania, Sameer Sapra* And and Sayan Bagchi*, Probing surface interactions in CdSe quantum dots with thiocyanate ligands, Nanoscale., , (2024), DOI:https://doi.org/10.1039/D4NR01507J.
• Aryan Anurath Wavhal, ? Swati Dilwale, ? Priyanka Pandinhare Puthiyaveetil, ? Navnath R. Kakde, Medha Prakash, Sreekumar Kurungot And * and Asha S. K.*, High-Voltage Symmetric Supercapacitor Electrodes Via In Situ Synthesized Multiwalled Carbon Nanotube-Doped Perylenebisimide-Based Donor?Acceptor Conjugate Polymer P(PDI2OD-T2), J. Phys. Chem. C., Just Accepted Manuscript, (2024), DOI:10.1021/acs.jpcc.4c02345.
• Kundan Wasnik, Apurva Patrike And Manjusha V. Shelke*, Unveiling a Promising Active Host Material for Sodium Metal Anodes through V2AlC MAX Derivation, ACS Applied Energy Materials., , (2024), DOI:https://pubs.acs.org/doi/10.1021/acsaem.4c01059.
• Naeemakhtar Momin, J. Manjanna, Satoru Kobayashi, S.T. Aruna, S. Senthil Kumar, Tokeer Ahmad, G.P. Nayaka, Mubeen B, Sandip Sabale Mrunal V. Kangralkari And Rangappa S. Keri, Reconstituting the microstructural properties and ionic conductivity of copper - doped yttria-stabilized zirconia via mechanochemical synthesis for intermediate-temperature solid oxide fuel cell applications, Ceramics International., , (2024), DOI:https://doi.org/10.1016/j.ceramint.2024.06.326 (IF:. 5.1).
• Abdul Khayum Mohammed, Ajmal Pandikassala, Pilar Pena Sánchez, Safa Abdullah Gaber, Stefano Canossa, Maria Kurian, Gigi Xavier, Yao He, Felipe Gándara, Sreekumar Kurungot And Dinesh Shetty, Iron salicylaldehydate conjugated metal–organic framework for quasi solid-state supercapacitor, Chemical Engineering Journal., Just Accepted Manuscript, (2024), DOI:10.1016/j.cej.2024.153589.
• Neethu T.M. Balakrishnan, Amrutha Melepurakkal, Akhila Das, Mohammed Kenz K.T, Mohanapriya Subramaniam, Manjusha Shelke*, Abhilash Pullanchiyodan* And Prasanth Raghavan*, Safety enhanced novel polymer electrolytes for lithium-ion battery: Anomalous output performance with long term cycling stability by doping and polymer blending, Materials Today Chemistry., , (2024), DOI:https://doi.org/10.1016/j.mtchem.2024.102121.
• Gobinda Das, Dhanraj B Shinde*, Amrutha Melepurakkal, Manjusha V Shelke, Bikash Garai, Philippe Bazin, Abdelhafid Aitblal, Farah Benyettou, Thirumurugan Prakasam, Rasha Abdul Halim, Fayrouz Abou Ibrahim, Sudhir Kumar Sharma, Sabu Varghese, James Weston, Ramesh Jagannathan, Matthew Addicoat, Felipe Gándara, Mark A. Olson, Mohamad El-Roz And Ali Trabolsi*, Synergistic Humidity-Responsive Mechanical Motion and Proton Conductivity in a Cationic Covalent Organic Framework, Chem., , (2024), DOI:https://doi.org/10.1016/j.chempr.2024.04.018.
• Rajat Mishra, Mounika Anne, Sayan Das, Tarunikaa Chavva, Manjusha V. Shelke And Vilas G. Pol, Glory of Fire Retardants in Li-Ion Batteries: Could They Be Intrinsically Safer?, Advanced Sustainable Systems., , 2400273 (2024), DOI:https://doi.org/10.1002/adsu.202400273.
• Poonam Yadav, Anoushka K. Das, Arun Torris, Kundan Wasnik, H. V. S. R. Murthy Koppisetti, Vilas G. Pol, Vilas Shelke And Manjusha Shelke*, Wide temperature enhanced sodium storage in tailored, sustainable sodiophilic biphasic N-doped carbon, Materials Today Chemistry., 37, 101978 (2024), DOI:https://doi.org/10.1016/j.mtchem.2024.101978.
• Bogalera Papaiah Shivamurthy, Marulasiddappa Thripuranthaka, Manjusha V. Shelke And Girish Praveen Nayaka*, Influence of the Crystal Plane Orientation in Enhancing the Electrochemical Performance of a Trication-Substituted Cathode for Li-Ion Batteries, Energy Fuels., 38, 4653 - 4665 (2024).
• Sristi Majumdar, Devipriya Gogoi, Purna K. Boruah, Ashutosh Thakur, Priyakhee Sarmah, Parishmita Gogoi, Sanjib Sarkar, Priyakshi Pachani, Prasenjit Manna, Ratul Saikia, Vikash Chaturvedi, Manjusha V. Shelke And Manash R. Das, Hexagonal Boron Nitride Quantum Dots Embedded on Layer-by-Layer Films for Peroxidase-Assisted Colorimetric Detection of ??Galactosidase Producing Pathogens, ACS Applied Materials & Intefaces., 16, 26870 - 26885 (2024), DOI:https://doi.org/10.1021/acsami.4c01565.
• Doke AA And Jha SK, Electrostatics choreograph the aggregation dynamics of full-length TDP-43 via a monomeric amyloid precursor, Biochemistry., , (2024), DOI:10.1021/acs.biochem.4c00060.
• Ajay Kumar, Gangadhar Hattale, Sarika Hinge, Gauri Kulkarni, Dattatray J. Late And Rajesh Kanawade , Normal and diabetic foot sole skin mimicking tissue phantom fulfillment for spectroscopic-based DFU diagnostics perspective, AIP Advances., 14, 065014 (2024), DOI:https://doi.org/10.1063/5.0206988.
• Siwei Jiang, Jiaxu Cheng, G.P. Nayaka, Peng Dong, Yingjie Zhang, Yubo Xing, Xiaolei Zhang, Ning Du And Zhongren Zhou , Efficient electrochemical synthesis of Cu3Si/Si hybrids as negative electrode material for lithium-ion battery, Journal of Alloys and Compounds., 998, 174996 (2024), DOI:https://doi.org/10.1016/j.jallcom.2024.174996, (IF: 6.2).
• Shatabdi Porel Mukherjee, Prachi Kour, Arup Kumar Rath And Neha Dambhare, "HYBRID ORGANIC-INORGANIC PEROVSKITE COMPOUNDS FOR METAL ION SENSING APPLICATIONS AND PROCESS OF PREPARATION THEREOF", Indian Patent Application (filed as Provisional) Application number: 202411012563, dated 21-02-2024., , (2024).
• Kavita Thakkar And Kavita Joshi, Exploring the Catalytic Potential of Mg-Cu Alloys for Enhanced Activity toward CO$_2$ Hydrogenation, Molecular Catalysis., 556, 113839 (2024), DOI:https://doi.org/10.1016/j.mcat.2024.113839.
  CO$_2$, a well-known greenhouse gas, is a potential raw material that can produce various chemicals. Dissociation of CO$_2$ to CO or hydrogenation to formate (HCOO$^*$) or carboxyl (COOH$^*$) intermediate is crucial in determining the reaction pathway for CO$_2$ conversion. In this work, we demonstrate that alloys of Mg-Cu exhibit greater activity toward activation and hydrogenation of CO$_2$ than transition metal alloys reported so far. Two different compositions of Mg-Cu, namely Mg$_2$Cu and MgCu$_2$, have been studied using periodic Density Functional Theory (DFT). Our investigations reveal that CO$_2$ chemisorbs on both intermetallic alloys. Coadsorption of CO$_2$ with H$_2$O leads to the spontaneous formation of COOH$^*$ over Mg$_2$Cu(224), whereas a negligible barrier (0.04 eV) is observed for MgCu$_2$(311). HCOO$^*$ formation has a barrier of 0.34 eV and 0.42 eV on Mg$_2$Cu(224) and MgCu$_2$(311), respectively. Dissociation of CO$_2$ to CO is kinetically unfavourable on both compositions of Mg-Cu. We provide a rationale for the observed activity by analyzing the electronic structure. Notably, the spontaneous hydrogenation of CO$_2$ makes earth-abundant metals suitable candidates for alloying that await experimental verification.
• K Thakkar, A Bajpai, S Kumar And K Joshi, Boosting hydrogen production at room temperature by synergizing theory and experimentation, ChemRxiv., , (2024), DOI:https://doi.org/10.26434/chemrxiv-2024-hlhr5.
  Methane is a major constituent of natural gas and is widely used in hydrogen production. However, its high symmetry poses a challenge, as breaking the strong C-H bond requires substantial energy input. Hence, there is a pressing need to develop efficient catalysts for methane conversion. By synergizing theory and experimentation, the search for a better catalyst can be accelerated, potentially boosting methane conversion processes. In the present work, theoretical findings prompted the experiments, which revealed the spontaneous dissociation of CH4 on selected facets of ?-Ga2O3. Additionally, the activation barrier for ethane formation was merely 0.1 eV. NTP-assisted conversion of methane in the presence of ?-Ga2O3 confirmed these findings. The formation rate of hydrogen and ethane rises to 366 µmolg?1h?1 and 86.62 µmolg?1h?1, respectively, in the presence of ?-Ga2O3, in contrast to 281.4 µmolg?1h?1 and 66 µmolg?1h?1 without catalysts. For the CH4-H2O reaction in the presence of ?-Ga2O3, there is an increase of 74.42% in the CO formation rate compared to the reaction without the catalyst. An electronic structure analysis revealed that electrophilic oxygen species on the ?-Ga2O3 (-202) surface play a vital role in the decomposition of methane, facilitating C-H bond cleavage.
• Ajay Kumar, Gangadhar Hattale, Dnyandeo Pawar And Rajesh Kanawade, Fabrication and evaluation of a spatially resolved fiber-optic probe for diffuse reflectance measurement for noninvasive diabetic foot ulcer diagnosis perspective, Optical Engineering., 63, 044103 (2024), DOI:https://doi.org/10.1117/1.OE.63.4.044103.
• Lavanya Korampattu, Sidharth Barik, Ajmal Pandikassala, Rajashri R. Urkude, Sreekumar Kurungot* And and Paresh L. Dhepe*, The Role of Nitrogen Doping in Modulating Ruthenium Nanocatalysts for Enhanced Electrochemical Hydrogen Evolution Reaction in Alkaline Medium, Chem. Mater., Just Accepted Manuscript, (2024), DOI:10.1021/acs.chemmater.3c03169.
• Sachin Kumar, Athira Yoyakki And Sreekumar Kurungot, Surface-Anchored PtNi Alloy Network over SiO2 (PtNi/SiO2): A Versatile Carbon-Free Cathode for Proton Exchange Membrane Fuel Cells (PEMFCs), ACS Appl. Eng. Mater., Just Accepted Manuscript, (2024), DOI:10.1021/acsaenm.4c00091.
  Our new paper published in ACS Applied Engineering Materials. In this study, we created an electrocatalyst for the electrochemical oxygen reduction reaction using PtNi/SiO2 alloy as a feasible carbon-free catalyst for proton exchange membrane fuel cells (PEMFCs). One significant problem reducing the fuel cells' lifespan is carbon corrosion. The present catalyst turns out to be electrochemically more active as a potential carbon-free substitute for PEMFC applications because of the electronic level modulations brought about by lattice compression.
• Ashwini Verma And Kavita Joshi, PCTpro: A Machine learning model for rapid prediction of Pressure-Composition-Temperature (PCT) isotherms, ChemRxiv., , (2024), DOI:https://doi.org/10.26434/chemrxiv-2024-g33f9.
• G P Kharabe, S Barik, S Kumar, A Nair, R Illath- valappil, A Yoyakki, K Joshi, C. P. Vinod And S Kurungot, Aluminum, Nitrogen-Dual-Doped Reduced Graphene Oxide Coexisting with Cobalt Encapsulated Graphitic Carbon Nanotube as an Activity Modulated Electrocatalyst for Oxygen Electrochemistry Applications, Small., , (2024), DOI:Just accepted.
• Aathira Nair And Kavita Joshi, What leads to direct epoxidation? An exhaustive DFT investigation of electrophilic oxygen-mediated epoxidation of ethylene on Ag(100), Computational Materials Science., 239, 112959 (2024), DOI:https://doi.org/10.1016/j.commatsci.2024.112959.
  Extensive research has contributed to a better understanding of the commercially important epoxidation reaction. Selectivity, a crucial aspect of this reaction, has received significant attention in both experimental and theoretical investigations. However, a consensus regarding the role of electrophilic oxygen in epoxidation is yet to be reached. The present study is a theoretical examination of the prerequisites necessary for direct epoxidation to occur on the Ag(100) surface, at varied monolayer concentrations. Additionally, the study investigates the characteristics of various oxygen species interacting with ethylene to promote the direct epoxidation pathway. Based on the effective charges and projected density of states (pDOS) analysis, three oxygen variants were identified on the Ag(100) surface: atomic oxygen, dissociatively adsorbed molecular oxygen, and O . The investigation reveals that all oxygen species, despite their physical and electronic differences, are electrophilic and undergo direct epoxidation. This work provides insights into the complex nature of epoxidation reaction and discusses electronic factors influencing the selective oxidation route on different Agsingle bondO complexes.
• Vaishna Priya K, Geeta Pandurang Kharabe, Sidharth Barik, A. Peer Mohamed, Sreekumar Kurungot And Unnikrishnan Nair Saraswathy Hareesh, Co-Incorporated N-Doped Micro–Meso Porous Carbon as an Electrocatalyst for Oxygen Reduction Reaction and Zn–Air Battery, Energy & Fuels., Just Accepted Manuscript, (2024), DOI:10.1021/acs.energyfuels.4c00059.
• Ajmal Pandikassala, Maria Kurian, Pranav K. Gangadharan, Arun Torris And Sreekumar Kurungot, Advanced Three-Dimensional Network of N-Doped Graphitic Carbon with FeNi Alloy Embedding for High-Performance Rechargeable Zn-Air Batteries, Advanced Sustainable Systems., Just Accepted Manuscript, (2024), DOI:10.1002/adsu.202400012.
• Munshi Sahid Hossain, Meena Ghosh, Amit Mondal, Ajmal Pandikassala, Monochura Saha, C. Malla Reddy, Sreekumar Kurungot And Subhajit Bandyopadhyay , Water-chain mediated proton conductivity in mechanically flexible redox-active organic single crystals, Journal of Materials Chemistry A., 12, 5866 - 5874 (2024), DOI:10.1039/D3TA05797F.
• Bandhana Devi And Sreekumar Kurungot , Conductive Metal-Organic Frameworks for Zinc-Air Battery Application: Design Principles, Recent Trends and Prospects, J. Mater. Chem. A., 12, 2605 - 2619 (2024), DOI:10.1039/D3TA03753C.
  In this review, we presented an overview of the conductivity mechanism and the conductivity measurement techniques followed by the working principles of a ZAB and its requirements. Finally, the applications of the cMOFs for ZAB and their challenges along with future directions have been elucidated. We hope the review will be valuable for further expansion of the cMOF research in the area of ZAB
• Gargi Mukherjee , Ankur Verma, Arjun Hari Madhu, Bhagavatula L. V. Prasad* And and Subash Cherumannil Karumuthil*, Polymer Nanocomposites with UiO-Derived Zirconia Fillers for Energy Generation and Pressure-Sensing Devices: The Role of Crystal Structure and Surface Characteristics, ACS Applied Nano materials., , (2024), DOI:https://pubs.acs.org/doi/full/10.1021/acsanm.3c04730.
• Rajashri B. Jundale , Bhagavatula L. V. Prasad, R. Nandini Devi And and Amol A. Kulkarni*, Continuous Flow Synthesis of Mesoporous Silica Particles with Tunable Size and Structure, ACS Industrial and engineering Chemistry Research., , (2024), DOI:https://pubs.acs.org/doi/full/10.1021/acs.iecr.3c03304.
• Athira Chandran M a, c , Subash Cherumannil Karumuthil a , Ashutosh K. Singh a, c, **, Bhagavatula L.V. Prasad a, b, c And *, Electrodeposited CoeMneSn multicomponent alloy as an efficient electrocatalyst for hydrogen evolution reaction, International Journal Of Hydrogen Energy., , (2024), DOI:https://doi.org/10.1016/j.ijhydene.2023.07.064.
• Kavita Thakkar And Kavita Joshi, Single-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO dissociation, Journal of Molecular Graphics and Modelling., 126, 108656 (2024), DOI:https://doi.org/10.1016/j.jmgm.2023.108656.
  CO2, a byproduct from various industrial reactions, must not be released into the atmosphere and should be managed through capture, conversion, and utilization. The first step in converting CO2 into valuable products is to break the C–O bond. This work focuses on designing Single Atom Catalysts (SACs) by doping Cu(211) surface with 13 different s, p, and d block elements with an aim to minimize the activation barrier for C–O bond cleavage. Our work demonstrates that SACs of Mg/Al/Pt@Cu(211) favour CO2 chemisorption compared to Cu(211) where CO2 physisorbs. The barrier for CO2 dissociation is lowest for Mg@Cu(211) and it increases in the order Mg@Cu(211), Al@Cu(211), Pt@Cu(211), Zn@Cu(211) Ga@Cu(211) Cu@Cu(211) Pd@Cu(211). These findings suggest that doping Cu(211) with earth-abundant metals like Mg can potentially be a viable catalyst for CO2 conversion, providing a promising solution to reduce carbon footprint and mitigate climate change.
• Jeyavani Vijayakrishnan ; Deepali Kondhekar ; Meema Bhati ; Sahil Dev; Kavita Joshi; R. Nandini Devi; Shatabdi Porel Mukherjee, Remarkable SO2 and H2S Resistant Ability on CO Oxidation by Unique Pd/WO3 3D Hollow Sphere Nanocatalyst: Correlating Structure-Activity Relationships on SO2 Exposure, ACS Applied Energy Materials., 7, 1476 - 1487 (2024), DOI:https://doi.org/10.1021/acsaem.3c02664.
  We report a simple inorganic route for synthesizing a Pd/WO3 3D hollow sphere nanocatalyst, where Pd nanoparticles are encapsulated and well distributed on porous tungsten oxide nanospheres. The synthesis protocol has advantages, as it requires no surfactant or stabilizing agent, Pd loading is easily tuned, and the as-synthesized nanomaterials can be directly used as catalysts for the CO oxidation reaction. The synthesized nanocatalyst exhibited 100% CO to CO2 conversion efficiency at 260 °C. In addition, the nanocatalyst demonstrated remarkable SO2 (3 ppm) tolerance during the CO oxidation reaction for prolonged SO2 sulfation of 1–21 h at 260–400 °C. This represents the longest SO2 exposure time reported to date based on a single metal Pd/support-based nanocatalyst. No decrement in CO conversion efficiency was observed even after SO2 (3 ppm) treatment for 21 h for the first time based on a single metal Pd-based nanocatalyst. Moreover, the synthesized nanocatalyst shows H2S (4 ppm), even in situ H2S tolerance during the CO oxidation reaction at 260 °C for 1–3 h and exhibited less sensitivity to prolonged and stringent sulfur exposure, with the highest H2S concentration and maximum 100% CO to CO2 conversion efficiency obtained after H2S treatment for the first time based on a Pd-based nanocatalyst to the best of our knowledge. The composition and structure of the R-Pd/WO3 nanocatalyst were not much influenced, even after the prolonged SO2 and H2S exposure during the CO oxidation reaction, as verified from spent catalyst analysis. Finally, our DFT-based model provides insights into understanding the observed sulfur resistance on Pd/WO3 by analyzing the underlying electronic structure. Therefore, our strategic synthesis methodology will open up many opportunities to select Pd/metal oxide-based nanomaterials for designing highly efficient, stable, and SO2/H2S-resistant nanocomposite catalyst.
• Bogalera Papaiah Shivamurthy, Marulasiddappa Thripuranthaka, Manjusha V Shelke And Girish Praveen Nayaka*, Influence of the Crystal Plane Orientation in Enhancing the Electrochemical Performance of a Trication-Substituted Cathode for Li-Ion Batteries, Energy & Fuels., , (2024), DOI:https://pubs.acs.org/action/showCitFormats?doi=10.1021/acs.energyfuels.3c03794&ref=pdf.
• Jadhav A P, Singh A K, Maibam A, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Aniline and Indoline Donors Based Far-Red Active Unsymmetrical Squaraine Dyes for Dye Sensitized Solar Cells, ChemPhotoChem., 8, e202300160 (2024), DOI:10.1002/cptc.202300160.
• V. Tammara, R. Angrover, D. Sirur And A. Das, Flagellar motor protein-targeted search for the druggable site of Helicobacter pylori, Physical Chemistry Chemical Physics., , (2024), DOI:10.1039/D3CP05024F.
• Tubai Chowdhury, Sucheta Ghosh, Akhil Pathania, Shivshankar Kore, Akhil B Mon, Srijan Chatterjee, Samadhan H. Deshmukh And and Sayan Bagchi*, Impact of water addition on fluctuation dynamics in viscous solvents with varied heterogeneity: A 2D IR spectroscopic study, Chemical Physics Impact., 7, 100332 (2023), DOI:https://doi.org/10.1016/j.chphi.2023.100332.
• Sayan Bagchi*, Paul Cremer*, Lauren Webb* And and Neal Woodbury*, Tribute to Steven G. Boxer, The Journal of Physical Chemistry B., 127, 8709 - 8710 (2023), DOI:https://doi.org/10.1021/acs.jpcb.3c06224.
• Tubai Chowdhury, Srijan Chatterjee, Samadhan H. Deshmukh And and Sayan Bagchi*, A Systematic Study on the Role of Hydrogen Bond Donors in Dictating the Dynamics of Choline-Based Deep Eutectic Solvents, The Journal of Physical Chemistry B., 127, 7299 - 7308 (2023), DOI:https://doi.org/10.1021/acs.jpcb.3c02191.
• Akhila Das, Amrutha Melepurakkal, Pranav Sreeram, K.T. Gireesh, Neethu T.M. Balakrishnan, M.J. Jabeen Fatima, Abhilash Pullanchiyodan*, Jou-Hyeon Ahn*, Manjusha V. Shelke* And Prasanth Raghavan*, Exceptional cyclability of thermally stable PVdF-co-HFP/SiO2 nanocomposite polymer electrolytes for sodium ion batteries, Journal of Energy Storage., 73, Part C, 109026 (2023), DOI:https://doi.org/10.1016/j.est.2023.109026.
• Amrutha Melepurakkal, Vikash Chaturvedi, Ojas Bangal, Ajeet Babu Parasumanna, Moqtik Bawase, Ujjwale Karle And Manjusha V Shelke*, A Feasibility Study of Utilizing Directly Recycled LiFePO4 Cathodes for Second Life Usage in Stationary Applications, IEEE International Transportation Electrification Conference (ITEC-India)., , 1 - 8 (2023), DOI:10.1109/ITEC-India59098.2023.10471442.
• Narugopal Manna, Mayank Singh And Sreekumar Kurungot, Microporous 3D-Structured Hierarchically Entangled Geographer-Supported Pt3Co Alloy Catalyst for PEMFC Application with Process-Friendly Features, ACS Applied Materials & Interfaces., 15 (23), 28023 - 28035 (2023), DOI:10.1021/acsami.3c03372.
• Sidharth Barik, Geeta Pandurang Kharabe, Rajith Illathvalappil, Chandrodai Pratap Singh, Fayis Kanheerampockil, Priyanka S. Walko, Suresh K. Bhat, R. Nandini Devi, C. P Vinod, Sailaja Krishnamurty And Sreekumar Kurungot, Active Site Engineering and Theoretical Aspects of “Superhydrophilic” Nanostructure Array Enabling Efficient Overall Water Electrolysis, SMALL., 19 (50), 2304143 (2023), DOI:10.1002/smll.202304143.
  The rational design of noble metal-free electrocatalysts holds great promise for cost-effective green hydrogen generation through water electrolysis. In this context, here, we demonstrate the development of a superhydrophilic bifunctional electrocatalyst, that facilitates both oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) in alkaline conditions. This has been achieved through the in-situ growth of hierarchical NiMoO4 @CoMoO4.xH2O nanostructure on nickel foam (NF) via. a two-step hydrothermal synthesis method. NiMoO4@CoMoO4.xH2O/NF facilitates OER and HER at the overpotentials of 180 and 220 mV, respectively, at the current density of 10 mA cm-2 .
• Sachin Kumar, Athira Yoyakki, Ajmal Pandikassala, Roby Soni And Sreekumar Kurungot, Pt-Anchored-Zirconium Phosphate Nanoplates as High-Durable Carbon-Free Oxygen Reduction Reaction Electrocatalyst for PEM Fuel Cell Applications, Advanced Sustainable Systems., 7 (2), 2200330 (2023), DOI:10.1002/adsu.202200330.
• Abdul Khayum Mohammed, Pilar Pena Sánchez, Ajmal Pandikassala, Safa Gaber, Ayesha A. AlKhoori, Tina Skorjanc, Kyriaki Polychronopoulou, Sreekumar Kurungot, Felipe Gándara And Dinesh Shetty , Salicylaldehydate Coordinated Two-Dimensional-Conjugated Metal-Organic Frameworks, Chem. Commun., 59, 2608 - 2611 (2023), DOI:10.1039/D2CC06283F.
• Vidyanand Vijayakumar, Meena Ghosh, Kiran Asokan, Santhosh Babu Sukumaran, Sreekumar Kurungot, Jonas Mindemark, Daniel Brandell, Martin Winter And Jijeesh Ravi Nair, 2D Layered Nanomaterials as Fillers in Polymer Composite Electrolytes for Lithium Batteries, Advanced Energy Materials., 13 (15), 2203326 (2023), DOI:10.1002/aenm.202203326.
• T. M. Bhagyasree, P. P. Priyanka, Viksit Kumar, Kiran Asokan, Sreekumar Kurungot And Santhosh Babu Sukumaran , Donor-Acceptor Based Two-Dimensional Polymer as Supercapacitor Electrode with Long Cycling Stability, New Journal of Chemistry., 47, 18049 - 18054 (2023), DOI:10.1039/D3NJ02510A.
• Swati Dilwale, Athira Babu, Priyanka Pandinhare Puthiyaveetil, Maria Kurian, Meena Ghosh And Sreekumar Kurungot , A Binder-Free and Flexible VOPO4/CNT Film as Cathode for Aqueous Rechargeable Zn-Metal Battery, Advanced Sustainable Systems., 7 (9), 2300141 (2023), DOI:10.1002/adsu.202300141.
• Sushil Kumar, Jiahui Hu, Ajmal Pandikassala, Sreekumar Kurungot, Matthew A. Addicoat And Gyorgy Szekely, Unlocking the potential of proton conductivity in guanidinium-based ionic covalent organic nanosheets (iCONs) through pore interior functionalization, Applied Materials Today., 33, 101866 (2023), DOI:10.1016/j.apmt.2023.101866.
• Maria Kurian, Vidyanand Vijaykumar, Narugopal Manna, Fayis Kanheerampockil, Suresh K. Bhat And Sreekumar Kurungot , Electrode|Electrolyte Interface Enhancement in Quasi-Solid-State Zinc-Air Batteries through Anion Conducting Polymer Electrolyte Interlayer by in-situ Polymerization, Journal of Materials Chemistry A., 11, 14776 - 14787 (2023), DOI:10.1039/D3TA02320F.
• Abdul Khayum Mohammed, Jesus Raya, Ajmal Pandikassala, Matthew A. Addicoat, Safa Gaber, Mohamed Aslam, Liaqat Ali, Sreekumar Kurungot And Dinesh Shetty, Chemically Gradient Hydrogen-Bonded Organic Framework Crystal Film, Angewandte Chemie., 62 (29), e202304313 (2023), DOI:10.1002/anie.202304313.
• Geeta Pandurang Kharabe, Rajith Illathvalappil, Sidharth Barik, Fayis Kanheerampockil, Priyanka S. Walko, Suresh K. Bhat, R. Nandini Devi And Sreekumar Kurungot, Cobalt-Manganese Modified Theophrastite Phase of Nickel Hydroxide Nanoflower Arrays on Nickel Foam as self-standing Bi-functional Electrode for Overall Water Electrolysis, Sustainable Energy & Fuels., 7, 2428 - 2440 (2023), DOI:10.1039/D3SE00233K.
• Kaustav Bhattacharjee, Salil S. Vaidya, Tushar Pathak And Jayesh R. Shimpi and Bhagavatula L. V. Prasad, Topological phases in nanoparticle monolayers: can crystalline, hexatic, and isotropic-fluid phases coexist in the same monolayer?, RSC Journal Of Soft Mater., , (2023), DOI:https://doi.org/10.1039/D3SM00290J.
• Jayesh R. Shimpi, Rinto Thomas, Santosh Kumar Meena* And and Bhagavatula L. V. Prasad*, Influence of van der Waals Interactions between the Alkyl Chains of Surface Ligands on the Size and Size Distribution of Nanocrystals Prepared by the Digestive Ripening Process, ACS Langmuir., , (2023), DOI:https://pubs.acs.org/doi/full/10.1021/acs.langmuir.3c02316.
• Abhinav Bajpai, Shweta Mehta, Kavita Joshi And Sushant Kumar, Hydrogen from catalytic non-thermal plasma-assisted steam methane reforming reaction, International Journal of Hydrogen Energy., 48, 24328 - 24341 (2023), DOI:https://doi.org/10.1016/j.ijhydene.2023.03.281.
  Steam methane reforming reaction was carried out in a dielectric barrier plasma reactor. A systematic study is conducted to understand the influence of input power, flow rate, and water for the conversion, yield, and selectivity of the reaction over strategically designed catalysts. In particular, the production rate and selectivity of the products (H2, CO and C2 hydrocarbons) are monitored. CeO2 was used as packing material, mixed with oxides of manganese or copper and their combination. The optimum Cu/CeO2 catalyst illustrated the production rate of 248.7 ?molg?1h?1 and 11.25 ?molg?1h?1 for H2, and CO, respectively at specific energy input of 19.8 JL-1. DFT calculations exhibit apparent change in electronic structure of the CeO2 after inclusion of oxides of manganese and copper that enhance interaction with methane. Based on these findings, a plausible mechanism is elucidated which can help to design catalyst for other applications in non-thermal plasma atmosphere.
• Rohit Modee, Ashwini Verma, Kavita Joshi And U Deva Priyakumar, MeGen - generation of gallium metal clusters using reinforcement learning, Machine Learning: Science and Technology., 4, 025032-1 - 025032-9 (2023), DOI:10.1088/2632-2153/acdc03.
  The generation of low-energy 3D structures of metal clusters depends on the efficiency of the search algorithm and the accuracy of inter-atomic interaction description. In this work, we formulate the search algorithm as a reinforcement learning (RL) problem. Concisely, we propose a novel actor-critic architecture that generates low-lying isomers of metal clusters at a fraction of computational cost than conventional methods. Our RL-based search algorithm uses a previously developed DART model as a reward function to describe the inter-atomic interactions to validate predicted structures. Using the DART model as a reward function incentivizes the RL model to generate low-energy structures and helps generate valid structures. We demonstrate the advantages of our approach over conventional methods for scanning local minima on potential energy surface. Our approach not only generates isomer of gallium clusters at a minimal computational cost but also predicts isomer families that were not discovered through previous density-functional theory (DFT)-based approaches.
• Shweta Mehta And Kavita Joshi, Electronic fingerprints for diverse interactions of methanol with various Zn-based systems, Surface Science., 736, 122350 (2023), DOI:https://doi.org/10.1016/j.susc.2023.122350.
  We have investigated various Zn-based catalysts for their interaction with methanol (MeOH). MeOH is one of the most critical molecules being studied extensively, and Zn-based catalysts are widely used in many industrially relevant reactions involving MeOH. We note that the same element (Zn and O, in the present study) exhibits different catalytic activity in different environments. The changing environment is captured in the underlying electronic structure of the catalysts. In the present work, we compared the electronic structure of Zn-based systems, i.e., ZnAl2O4 and ZnO along with oxygen preadsorbed Zn (O-Zn) and metallic Zn. We demonstrate the one-to-one correlation between the pDOS of the bare facet and the outcome of that facet’s interaction (i.e. either adsorption or dissociation of MeOH) with MeOH. These findings would pave the way towards the in-silico design of catalysts.
• Manish Kumar Mishra, * Pinki Mahur, Praveena Manimunda And Kamini Mishra, Recent Advances in Nanomechanical Measurements and Their Application for Pharmaceutical Crystals (Invited Review Article), Mol. Pharm., 20, 4848 - 4867 (2023).
• Ethan A. Hiti, Manish Kumar Mishra, Volodymyr Smetana, Anja-Verena Mudring And Robin D. Rogers, Isolation of anhydrous tetrabutylphosphonium lanthanide hexa- and penta-nitrates from ionic liquids, Polyhedron., 232, 116277 (2023).
• Deshmukh S, Maibam A, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Visible Light Active Unsymmetrical Squaraine Dyes with Pyridyl Anchoring Group for Dye-Sensitized Solar Cells, Langmuir., 40, 251 - 263 (2023), DOI:10.1021/acs.langmuir.3c02474.
• Manoj Krishnat Patil, † Supriya Hanmant Gaikwad, † Arun Arunima Balachandran Kirali, Banu Marimuthu* And and Shatabdi Porel Mukherjee* (†Authors contributed equally), Ligand-Free One-Pot Synthesis of Ru/W18O49 Self-Assembled Hierarchical Coral-Like Nanostructures for Selective Conversion of Glucose into Glycols, ACS Applied Nano Materials., 6, 22635 - 22642 (2023), DOI:https://doi.org/10.1021/acsanm.3c04200.
  IF: 6.14; In this study, we report a simple inorganic route for the synthesis of Ru/W18O49 self-assembled coral-like nanostructures, with the following advantages: It is one step and requires no surfactant or stabilizing agent; Ru loading is easily tuned, and the as-synthesized nanomaterials can be used as a catalyst without any further processing. The preliminary investigations of the catalytic performance of these as-synthesized Ru/W18O49 nanomaterials appear quite promising for converting glucose to glycols. The total glycol selectivity of 82.6% with 100% conversion of glucose was obtained over 0.03 wt % Ru loading on tungsten nanostructures, which turns out to be the lowest Ru loading% on support reported to date to achieve the highest total glycol selectivity among the previously reported catalyst based on Ru-nano/composite materials. Additionally, preliminary results show that the concentration of Ru on W18O49 significantly affects the selectivity of the glycol production. Thus, our methodology will open up a wide range of opportunities regarding the choice of metals, stoichiometric/nonstoichiometric WOx (x=1–3) as support, and the viability of further catalytic manipulations. A probable catalytic mechanism for this catalytic process is also proposed.
• 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 and Proteomics., 1871, 140866 (2023), DOI:https://doi.org/10.1016/j.bbapap.2022.140866.
• V. Tammara And A. Das, The Molecular Mechanism of PSM-Alpha3 Aggregation: A New View, The Journal of Physical Chemistry B., 127, 8317 - 8330 (2023), DOI:https://doi.org/10.1021/acs.jpcb.3c03806.
• K. Song, R. Park, A. Das, D. E. Makarov And E. Vouga, Non-Markov models of single-molecule dynamics from information-theoretical analysis of trajectories, The Journal of Chemical Physics., 159, 064104 (2023), DOI:https://doi.org/10.1063/5.0158930.
• M. Pillai, A. Das And S. K. Jha, Electrostatic Modulation of Intramolecular and Intermolecular Interactions during the Formation of an Amyloid-like Assembly, Biochemistry., 62, 1890 - 1905 (2023), DOI:https://doi.org/10.1021/acs.biochem.3c00014.
• S. Kore, S. H. Deshmukh, S. S. Sakpal, S. Chatterjee, A. Das And S. Bagchi, Elucidation of pH-Induced Protein Structural Changes: A Combined 2D IR and Computational Approach, Biochemistry., 62, 451 - 461 (2023), DOI:https://doi.org/10.1021/acs.biochem.2c00626.
• B P Shivamurthy, S P. Kirdant, S Katakam, P Rawat, V H. Jadhav* And G P Nayaka*, Performance scrutiny of spent lithium-ion batteries cathode material as a catalyst for oxidation of benzyl alcohol, Next Sustainability., , (2023), DOI:https://doi.org/10.1016/j.nxsust.2023.100017.
• Shatabdi Porel Mukherjee, Pattayil Alias Joy And Vijayakrishnan Jeyavani, POLYMERIC FLAMMABLE COMPOSITIONS, Patent office IN, Application number 201911029469, Complete filling date 07-22-2020, Patent Granted number : 420323, Granted date: 02-02-2023., , (2023).
  The present invention discloses a flammable compositions and a process for preparation thereof. The flammable compositions is used as firecrackers that sparkle and provide colour display, yet are less polluting.
• SHATABDI POREL MUKHERJEE;JEYAVANI VIJAYAKRISHNAN, NANOSTRUCTURE MATERIAL FOR ADSORPTION OF ORGANIC DYES AND THE PROCESS FOR PREPARATION THEREOF, Patent office IN, Patent number #(Complete application filed), Application number 202311006894 dated 02-02-2023., , (2023).
• SHATABDI POREL MUKHERJEE;SUPRIYA HANMANT GAIKWAD, NANOCOMPOSITES FOR SELECTIVE ADSORPTION/DETECTION OF CATIONIC DYES AND METHODS OF SYNTHESIS THEREOF, Patent office IN, Patent number #(complete application filed), Application number 202311028954 dated 04-20-2023., , (2023).
• SUKUMARAN SANTHOSH BABU;SHATABDI POREL MUKHERJEE;KIRAN ASOKAN ; MANOJ KRISHNAT PATIL;NANDAKUMAR THENMANI ;LALIT KUMAR MAURYA, A PROCESS FOR SYNTHESIS OF POROUS CRYSTALLINE COVALENT ORGANIC FRAMEWORK FOR CH4 STORAGE, Patent office IN, Patent number #(Complete application filed), Application number 202211060663 dated 10-18-2023., , (2023).
• SHATABDI POREL MUKHERJEE;RADHAMONYAMMMA NANDINI DEVI;JEYAVANI VIJAYAKRISHNAN; DEEPALI SURESH KONDHEKAR, PALLADIUM TUNGSTEN OXIDE NANOCATALYST FOR CO OXIDATION AND ITS METHOD OF PREPARATION THEREOF, Patent office IN, Patent number #(Provisional application filed), Application number 202311017234 dated 03-14-2023., , (2023).
• G P Nayaka And B P Shivamurthy , Cobalt Free LiMn2-x-y-zNiXFeYAlZO4 Spinel as Cathode Material for Li-ion Batteries, International Patent Publication No:. WO2023095155A1., , (2023).
• G Santhosh And GP Nayaka, Ceramic Films for High-Performance Supercapacitors, John Wiley & Sons., , 53 - 72 (2023), DOI:https://doi.org/10.1002/9781394167166.ch3 (Book Chapter).
• G. Santhosh And G. P. Nayaka, Polymer-Based Hybrid Composites for Tissue Engineering Applications, Taylor & Francis., , 281 - 306 (2023), DOI:https://doi.org/10.1201/9781003408512 (Book Chapter).
• Nawghare I S, Singh A K, Maibam A, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Steric and Electronic Effect in Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells, J. Phys. Chem. C., 127, 22473 - 22488 (2023), DOI:10.1021/acs.jpcc.3c05222.
• Kranti N Salgaonkar, Himanshu Bajpai, Nitin B Mhamane, Naresh Nalajala, Inderjeet Chauhan, Kavita Thakkar, Kavita Joshi And Chinnakonda S Gopinath, A baby step in assembling and integrating the components of an artificial photosynthesis device with forced heterojunctions towards improved efficiency, Journal of Materials Chemistry A., 11, 15168 - 15182 (2023), DOI:10.1039/D3TA01850D.
  How to achieve unassisted, economical, scalable, and sustainable artificial photosynthesis for liquid fuels/products with improved solar-to-fuel efficiency (STFE) to address a carbon-neutral economy remains a big question. To a large degree, the extent of charge separation at heterojunction interfaces and charge utilization determine the STFE. Towards this, BiVO3 is assembled from ionic-precursors into TiO2 pores, and integrated structurally and electronically with TiO2 on calcination as BiVO4 quantum dots (BVQDs). BVQDs in TiO2 (BVT) pores lead to an all-inorganic system with a sub-quadrillion number of heterojunctions in a 1 cm2 device (contains ?25 ?g of BiVO4 (?2.5 wt%) in the nanopores of ?975 ?g of TiO2 (?97.5 wt%)) and facilitate artificial photosynthesis. We demonstrate 31–38% STFE with a photon to chemical conversion turn over frequency (ToFP2C) of 2.73 s?1 with a 1 cm2 wireless BiVO4–TiO2 artificial leaf (BVT-AL) device for HCHO and CH3OH. The sequential nature of CO2 reduction to HCHO and then to CH3OH is evident from the reaction results. 13CO2 isotopic labeling experiments confirm that the input CO2 is the source for product formation. A large increase in the photocurrent density and incident photon-to-current efficiency (IPCE) of BVT, over 100% for the BiVO4 photoanode in visible light, demonstrates and supports efficient visible light absorption, charge separation and migration to the redox sites. A device has been demonstrated to show sustainable activity in direct sunlight, and addresses scalability from 1 to 9 cm2. Assuming no change (50% decrease) in the STFE, a 6.74 m2 device is expected to convert 1 (0.5) kg h?1 CO2 into C1-oxygenates in sunlight. DFT calculations carried out with anatase TiO2 (101) and BiVO4 (121) interfaces support many of the experimental findings, including electron flow from the latter to the former, and interaction of the oxygen of TiO2 with BiVO4 and vice versa at the interface towards forced heterojunctions.
• Pooja Deshpande and Bhagavatula L. V. Prasad*, Alloying with Mn Enhances the Activity and Durability of the CoPt Catalyst toward the Methanol Oxidation Reaction, ACS appliad materials and interfaces., , (2023), DOI:https://doi.org/10.1021/acsami.3c01140.
• Jayesh R. Shimpi, Rinto Thomas, Santosh Kumar Meena And * and Bhagavatula L. V. Prasad*, Influence of van der Waals Interactions between the Alkyl Chains of Surface Ligands on the Size and Size Distribution of Nanocrystals Prepared by the Digestive Ripening Process, ACS Langmuir., , (2023), DOI:https://doi.org/10.1021/acs.langmuir.3c02316.
• Bhattacharjee, Kaustav & Prasad, B L. V.. Surface functionalization of inorganic nanoparticles with ligands: a necessary step for their utility. Chemical Society reviews : , 2023, , (2023).
• Pillai M And Das A And Jha SK, Electrostatic modulation of intramolecular and intermolecular interactions during the formation of an amyloid-like assembly, Biochemistry., 62, 1890 - 1905 (2023), DOI:10.1021/acs.biochem.3c00014.
• Meenakshi D. Pawar, M. Thripuranthaka, Apurva Patrike, Ashvini B. Deshmukh, Vikash Chaturvedi, Arun Krishnan, Rajkiran Shivade And Manjusha V. Shelke*, Ti3C2Tx–Nb2Mo3O14 Composite as Novel Anode to Realize High Power Density Combined with High Stability in a Hybrid Lithium-Ion Capacitor, Energy Technology., , (2023), DOI:https://doi.org/10.1002/ente.202300298.
• B. V. Bhaskara Rao*, Pravin K Dwivedi, Durga Prasad Pabba, Radhamanohar Aepuru, Umesh T Nakate, Rodrigo Espinoza-González* And Manjusha V. Shelke*, Evaluation of Fe3O4 Incorporated Functionalized Carbon Nanotube Self-Standing Buckypaper as Electrodes for Solid-State Symmetric Supercapacitor, Journal of Energy Storage., accepted, (2023).
• Baruah Diksha, Thakur Ashutosh, Roy Esha, Roy Kallol, Basak Sumanjita, Neog Dipankar, Bora Himangsu, Konwar Rituraj, Chaturvedi Vikash, Shelke Manjusha And Das Manash, Atomically Dispersed Manganese on Graphene Nanosheets as Biocompatible Nanozyme for Glutathione Detection in Liver Tissue Lysate using Microfluidic Paper Based Analytical Devices, ACS Applied Materials & Interfaces., accepted, (2023).
• Nawghare I S, Singh A K, Maibam A, Deshmukh S S, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, Halogen Functionalized D-A-D Type Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells, Materials Advances., 4, 3270 - 3284 (2023), DOI:DOI: 10.1039/D3MA00277B.
• Sagar Jagtap, Ajay Kumar, Bhoopesh Mahale, Jyotsana Dixit, Ashok E. Kalange, Rajesh Kanawade And Shashikala Gangal & Pandit Vidyasagar , Response of cardiac pulse parameters in humans at various inclinations via 360° rotating platform for simulated microgravity perspective, npj Microgravity., 9, 54 (2023), DOI:https://doi.org/10.1038/s41526-023-00301-3.
• Neha, H. K. Sardana, N. Dahiya, N. Dogra, R. Kanawade And Y. P. Sharma & S. Kumar , Automated myocardial infarction and angina detection using second derivative of photoplethysmography, Physical and Engineering Sciences in Medicine., , 1 - 11 (2023), DOI:https://doi.org/10.1007/s13246-023-01293-w.
• Singh A, Singh A K, Dixit R, Vanka K, Krishnamoorthy K And Nithyanandhan J, Visible-Light Active Unsymmetrical Squaraine Dyes with 1 V of Open-Circuit Voltage For Dye-sensitized Solar Cell, ChemPhotoChem., 7, e202200328 (2023), DOI:10.1002/cptc.202200328.
• 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., 7, e202200171 (2023), DOI:10.1002/cptc.202200171.
• Jadhav A P, Singh A K, Maibam A, Krishnamurty S, Krishnamoorthy K And Nithyanandhan J, D-A-D Based Unsymmetrical Thiosquaraine Dye for the Dye-Sensitized Solar Cells, Photochem. Photobiol., 99, 529 - 537 (2023), DOI:10.1111/php.13769.
• Apurva Patrike, Indrapal Karbhal, Kundan Wasnik, Arun Torris, Ashakiran Maibam, Sailaja Krishnamurty And Manjusha V. Shelke*, High Rate, High Temperature, Dendrite Free Plating/Stripping of Li in 3-Dimensional Honeycomb Boron Carbon Nitride to Realize an Ultrastable Lithium Metal Anode, Journal of energy storage., 68, 107547 (2023).
• Poonam Yadav, Apurva Patrike, Kundan Wasnik, Vilas Shelke And Manjusha Shelke*, Strategies and practical approaches for stable and high energy density Sodium-ion battery: a step closer to commercialization, Materials Today Sustainability., 22, 100385 (2023), DOI:https://doi.org/10.1016/j.mtsust.2023.100385.
• Patni D And Jha SK, Thermodynamic modulation of folding and aggregation energy landscape by DNA binding of functional domains of TDP-43, BBA - Proteins and Proteomics., 1871, 140916 (2023), DOI:10.1016/j.bbapap.2023.140916.
• Love Dashairya, Vikash Chaturvedi, Abhishek Kumar, Tandra Rani Mohanta, Manjusha Shelke And Partha Saha , A benign strategy toward mesoporous carbon coated Sb nanoparticles: A high-performance Li-ion/Na-ion batteries anode, Solid State Ionics., 396, 116243 (2023).
• Neha, H.K. Sardana, R. Kanawade And N. Dogra , Photoplethysmograph based arrhythmia detection using morphological features, Biomedical Signal Processing and Control., 81, 104422 (2023), DOI:https://doi.org/10.1016/j.bspc.2022.104422.
• Shivshankar Kore, Rudhi Ranjan Sahoo, Binit Santra, Archishman Sarkar, Tubai Chowdhury, Samadhan H. Deshmukh, Sulagna Hazarika, Srijan Chatterjee* And Sayan Bagchi*, Solvation structure and dynamics of a small ion in an organic electrolyte, J. Photochem. Photobiol. A., 440, 114666 (2023), DOI:https://doi.org/10.1016/j.jphotochem.2023.114666.
• Srijan Chatterjee, Tubai Chowdhury And Sayan Bagchi*, Does variation in composition affect dynamics when approaching the eutectic composition?, J. Chem. Phys., 158, 114203 (2023), DOI:https://doi.org/10.1063/5.0139153.
• Doke AA And Jha SK, Shapeshifter TDP-43: Molecular mechanism of structural polymorphism, aggregation, phase separation and their modulators, Biophys. Chem., 295, 106972 (2023).
• Pillai M And Jha SK, Multi-step molecular mechanism of amyloid-like aggregation of nucleic acid-binding domain of TDP-43, Proteins: Struct. Funct. Genet., 91, 649 - 664 (2023), DOI:10.1002/prot.26455.
• Bhavana R Shivankar, Chandrodai Pratap Singh And Sailaja Krishnamurty, Chemically modified graphene sheets as potential sensors for organophosphate compounds (pesticide): A DFT study, Applied Surface Science., 619, 156745 (2023), DOI:https://doi.org/10.1016/j.apsusc.2023.156745.
• Pragnya Paramita Samal, Chandrodai Pratap Singh And Sailaja Krishnamurty, Expounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations, Applied Surface Science., 614, 156066 (2023), DOI:https://doi.org/10.1016/j.apsusc.2022.156066.
• Ashakiran Maibam, Sailaja Krishnamurty And Ravichandar Babarao, Electrocatalytic nitrogen reduction on defective graphene modulated from single atom catalyst to aluminium clusters, Applied Surface Science., , 157024 (2023), DOI:https://doi.org/10.1016/j.apsusc.2023.157024.
• Aarti Shukla, Gautam Sharma And Sailaja Krishnamurty, Functionalized Mo2BX2 (X= H, OH, O) MBenes as a promising sensor, capturer and storage material for environmentally toxic gases: A case study of 1T and 2H phase, Applied Surface Science., , 156299 (2023), DOI:https://doi.org/10.1016/j.apsusc.2022.156299.
• Vikash Chaturvedi, Meenakshi Pawar, M. Thripuranthaka, Rajkiran Shivade And Manjusha V. Shelke*, Novel Carbon encapsulated NiCo2S4 nanoparticles with enhanced surface mediated charge storage for superior ultracapacitor electrodes, Chemistry An Asian Journal., , e202300121 (2023), DOI:https://doi.org/10.1002/asia.202300121.
  Invited article for Wiley "CSIR Labs Special Collection" This article also appears in wiley's Hot Topic: Surfaces and Interfaces
• Apurva Patrike, Kundan Wasnik And Manjusha Shelke*, Few layer graphene lithiophilic and sodiophilic diffusion layer on porous stainless steel as lithium and sodium metal anode, Chemistry An Asian Journal., , e202300068 (2023), DOI:https://doi.org/10.1002/asia.202300068.
  Invited article for Wiley "CSIR Labs Special Collection"
• 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., 10, 2201560 (2023).
  This article features in "Hot Topic: Batteries and Supercapacitors" https://chemistry-europe.onlinelibrary.wiley.com/doi/toc/10.1002/(ISSN)2566-6223.hottopic-batteries
• Poonam Yadav, Vilas Shelke, Apurva Patrike And Manjusha Shelke*, Sodium Based Batteries: Development, Commercialization Journey and New Emerging Chemistries, Oxford Open Materials Science., 3, itac019 (2023).
  Invited Review Article
• B P Shivamurthy, G P Nayaka* And G Santhosh, Performance Analysis of Regenerated rGO Electrodes from Spent Li-ion Battery Anodes for Secondary Energy Device Applications, Energy and fuels., , (2023), DOI:https://doi.org/10.1021/acs.energyfuels.2c03888 (I. F. 4.6).
• Shivshankar Kore, Samadhan H. Deshmukh, Sushil S Sakpal, Srijan Chatterjee, Atanu Das* And Sayan Bagchi*, Elucidation of pH-Induced Protein Structural Changes: A Combined 2D IR and Computational Approach, Biochemistry., 62, 451 - 461 (2023), DOI:https://doi.org/10.1021/acs.biochem.2c00626.
• 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:https://doi.org/10.1016/j.jcis.2022.09.097.
  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.
• 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., 14, 15928 - 15941 (2022), DOI:10.1039/D2NR04170G.
• Manish Kumar Mishra, Volodymyr Smetana, Ethan Hiti, Hannah, Wineinger, Fengrui Qu, Anja-Verena Mudring And Robin D. Rogers, CO2 capture from ambient air via crystallization with tetraalkylammonium hydroxides, Dalton Trans., 51, 17724 - 17732 (2022).
• Ragaverthini Chinnasamy, Bhushan Munjal, Raj Suryanarayanan, Abdul Malik P. Peedikakkal, Manish Kumar Mishra* And and Soumyajit Ghosh*, Pressure and Temperature Induced Dual Responsive Molecular Crystals: Effect of Polymorphism, Cryst. Growth Des., 22, 615 - 624 (2022).
• Pratik P. Upadhyaya, Manish Kumar Mishra, Upadrasta Ramamurty And and Andrew. D. Bond, Mechanical anisotropy and tabletability of famotidine polymorphs, CrystEngComm., 24, 1795 - 1802 (2022).
• V. Tammara And A Das, Governing dynamics and preferential binding of the AXH domain influence the aggregation pathway of Ataxin-1, Proteins: Structure, Function, and Bioinformatics., 1, 1 - 15 (2022), DOI:https://doi.org/10.1002/prot.26436.
• H Bhagavatula, A Sarkar, B Santra And A Das, Scan-Find-Scan-Model: Discrete Site-Targeted Suppressor Design Strategy for Amyloid-beta, ACS Chemical Neuroscience., 13, 2191 - 2208 (2022), DOI:https://doi.org/10.1021/acschemneuro.2c00272.
• Thirumalaiswamy Raja, Shatabdi Porel Mukherjee, Marimuthu Prabhu And Yogita Manikroa Shikre, A SINGLE STEP OXIDATION OF ALKANE OR ALKENE, Patent office US, Patent Granted number 11479523, Granted date 2022/10/25., Application number 16/491713, complete filing date 09-06-2021, (2022).
  The present invention disclosed a single step process for the conversion of cyclohexane to adipic acid by using manganese oxide, tungsten oxide or Mn—WOx nano structure having improved yield and selectivity.
• SHATABDI POREL MUKHERJEE;PRACHI PRASAD KOUR, CsPBr3/Cs4PbBr6 PEROVSKITE: COF NANOCOMPOSITES FOR VISIBLE-LIGHT-DRIVEN PHOTOCATALYTIC APPLICATIONS, Patent office IN, Patent number #(Complete application filed), Application number 202211009056 dated 02-18-2022., , (2022).
• Jayesh R Shimpi & Bhagavatula L.V. Prasad. Ligands as “Matchmakers”: Alloying from a Physical Mixture of Metal Nanoparticle Dispersions by Digestive Ripening. Langmuir : , 2022, , (2022).
• 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.
• 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:https://doi.org/10.1039/D2SD00126H.
• 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., 10 (12), 2200840 (2022), DOI:10.1002/ente.202200840.
• 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., 36, 18, 11245 - 11260 (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., 51, 13573 - 13590 (2022), DOI:10.1039/D2DT01981G.
• 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., 5, 7, 8756 - 8768 (2022), DOI:10.1021/acsaem.2c01266.
• 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., 36, 12, 6520 - 6531 (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., 7(19), e202201166 (2022), DOI:10.1002/slct.202201166.
• 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., 10, 10014 - 10025 (2022), DOI:10.1039/D2TA00546H.
• 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., 24, 3038 - 3042 (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., 58, 5972 - 5975 (2022), DOI:10.1039/D2CC00948J.
• 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.
• Nikhil S. Samudre, Chandrodai Pratap Singh And Sailaja Krishnamurty, Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations, Molecular Simulation., , 1 - 6 (2022), DOI:https://doi.org/10.1080/08927022.2022.2153151.
• Ashakiran Maibam, Babarao Ravichande And Sailaja Krishnamurty, Doped 2D VX2 (X= S, Se, Te) monolayers as electrocatalysts for ammonia production: A DFT based study, Applied Surface Science., 602, 154401 - 154405 (2022), DOI:https://doi.org/10.1016/j.apsusc.2022.154401.
• Chandrodai Pratap Singh And Sailaja Krishnamurty, Synergetic storage of ammonia over Al quantum dots embedded graphene sheets: A first principles perspective, International Journal of Hydrogen Energy., 47, 36873 - 36885 (2022), DOI:https://doi.org/10.1016/j.ijhydene.2022.08.268.
• 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., 6, 3806 - 3817 (2022).
• 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).
• 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., 5, 15345 - 15355 (2022).
• 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., 37, 3865 - 388 (2022).
• Prasanth Raghavan, Jou-Hyeon Ahn And Manjusha Shelke , The role of 2D material families in energy harvesting: An editorial overview, Journal of Materials Research., 37, 3857 - 3864 (2022).
  Editorial
• 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 (full paper)., 61, 18119 - 18134 (2022), 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, Advance Article., 9, 4508 - 4523 (2022), DOI:https://doi.org/10.1039/D2EN00668E.
  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, VIP., 17, e202201012 - e202201012 (2022), DOI:https://doi.org/10.1002/asia.202201012.
  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.
• 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, 14808 - 14818 (2022), DOI:10.1021/acs.langmuir.2c02469.
• 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).
  Invited Review
• Tapas Haldar, Srijan Chatterjee, Md Nirshad Alam, Pradip Maity And Sayan Bagchi, Blue Fluorescence of Cyano-tryptophan Predicts Local Electrostatics and Hydrogen Bonding in Biomolecules, J. Phys. Chem. B., 126, 10732 - 10740 (2022), DOI:https://doi.org/10.1021/acs.jpcb.2c05848.
• Acharya N And Jha SK, Dry molten globule-like intermediates in protein folding, function and disease, J. Phys. Chem. B., 126, 8614 - 8622 (2022).
• Dinesh Patil, M.B.Sridhara, J.Manjanna, G.P.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., 48, 35848 - 35859 (2022), DOI:https://doi.org/10.1016/j.ceramint.2022.08.103. [I. F. 5.5].
• Srijan Chatterjee, Samadhan Deshmukh And Sayan Bagchi, Does Viscosity Drive the Dynamics in an Alcohol-Based Deep Eutectic Solvent?, J. Phys. Chem. B., 126, 8331 - 8337 (2022), DOI:https://doi.org/10.1021/acs.jpcb.2c06521.
• Avdhoot Datar, Harshad Paithankar, Pranab Deb, Jeetender Chugh, Sayan Bagchi, Arnab Mukherjee And Anirban Hazra, Water-Controlled Keto–Enol Tautomerization of a Prebiotic Nucleobase, J. Phys. Chem. B., 126, 5735 - 5743 (2022), DOI:https://doi.org/10.1021/acs.jpcb.2c02507.
• Suranjana Chakrabarty, Samadhan Deshmukh, Anajn Barman, Sayan Bagchi And Anup Ghosh, On–Off Infrared Absorption of the SO Vibrational Probe of Dimethyl Sulfoxide, J. Phys. Chem. B., 126, 4501 - 4508 (2022), DOI:https://doi.org/10.1021/acs.jpcb.1c10558.
• 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:https://doi.org/10.1021/acsomega.1c06856.
• 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:https://doi.org/10.1021/acsaem.2c02667. [I. F. 6.9].
• 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).
• 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).
• 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:https://doi.org/10.1039/D2TA00546H.
  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:https://doi.org/10.1021/acsomega.1c06856.
  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:https://doi.org/10.1016/j.apsusc.2022.154150.
  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:https://doi.org/10.1039/D1NJ04525C.
  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:https://doi.org/10.1016/j.susc.2021.121954.
  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:https://doi.org/10.21741/9781644902035-5, (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:https://doi.org/10.1007/s12034-022-02756-8.
  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)
• 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).
• 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.
• 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:https://doi.org/10.1016/j.colsurfa.2022.129138.
• 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:https://doi.org/10.3389/fchem.2022.908165.