C. Pradhan And B. Punji, Advances in the Iron-Catalyzed Direct Functionalizations of Heterocycles, Synlett., xx, xxxx - xxxx (2022), DOI:10.1055/a-1890-8503.
Someshwar B. Kale, Popat K. Jori And Utpal Das*, Rongalite as a Sulfone Source: Sulfonylation of para -Quinone Methides and Alkyl/allyl Halides, Chemistry-An Asian Journal., xx, xxxx - xxxx (2022), DOI:10.1002/asia.202200408.
Lisni P Sunny, Priya Srikanth, Anju Kunhiraman Sunitha, Niyoti Tembulkar And Jancy Nixon Abraham* , Tryptophan-Cardanol fluorescent nanoparticles inhibit alpha-synuclein aggregation and disrupt amyloid fibrils, Journal of Peptide Science., , (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.
Swapnali P. Kirdant, Asma T. Biradar Tamboli And Vrushali H. Jadhav*, Recent Developments in the Applications of Biomass Derived Sulfonated Carbonaceous Solid Acid Catalysts, Helvetica Chem Acta., , (2022), DOI:https://doi.org/10.1002/hlca.202200032.
Vrushali H. Jadhav and Sanjay P. Kamble, Conversion of agricultural crop waste into valuable chemicals, Elsevier Book Chapter., , (2022).
Asma T. Biradar Tamboli And Swapnali P. Kirdant and Vrushali H. Jadhav*, Metal-free approach towards efficient synthesis of FDCA using a p-toluene sulfonic acid (p-TSA)-derived heterogeneous solid acid catalyst and oxone over two steps from HMF, fructose and glucose, New Journal of Chemistry., 46, 10272 - 10279 (2022), DOI:DOI https://doi.org/10.1039/D2NJ01207C.
Kritika Gour And Sakya S. Sen*, Applications of Germylenes in Catalysis, Ed. Rebecca Melen, Encyclopedia of Inorganic and Bioinorganic Chemistry., , (2022), DOI:10.1002/9781119951438.eibc2832.
Invited Book Chapter
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., IN PRESS, (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.
Swati Dilwale, Meena Ghosh, Vidyanand Vijayakumar And Sreekumar Kurungot , Electrodeposited Layered Sodium Vanadyl Phosphate (NaxVOPO4nH2O) as Cathode Material for Aqueous Rechargeable Zinc Metal Batteries, ACS Energy & Fuels., Just Accepted Manuscript, (2022), DOI:10.1021/acs.energyfuels.2c00831.
C P Vinod And Vysakh Alengattil Bharathan, Process for the preparation of bimetallic core/shell nanoparticles and their catalytic applications, US Patent 11,305,344 B2., , (2022).
Soumi Mondal, Shreya Sarkar, Debabrata Bagchi, Tisita Das, Risov Das, Ashutosh Kumar Singh, Ponnappa Kechanda Prasanna, CP Vinod, Sudip Chakraborty And Sebastian C Peter*, Morphology Tuned Pt3Ge Accelerates Water Dissociation to Industrial Standard Hydrogen Production over a wide pH Range, Advanced Materials., , (2022), DOI:10.1002/adma.202202294.
Garima Tiwari, C P Vinod And Balaji R Jagirdar*, Controlled exchange bias behavior of manganese nanoparticles, Journal of Magnetism and Magnetic Materials., , 169504 (2022), DOI:10.1016/j.jmmm.2022.169504.
D Bagchi, S Sarkar, AK Singh, CP Vinod And SC Peter*, Potential- and Time-Dependent Dynamic Nature of an Oxide-Derived PdIn Nanocatalyst during Electrochemical CO2 Reduction, ACS Nano., 16 (4), 6185 - 6196 (2022), DOI:10.1021/acsnano.1c11664.
R. A. Jagtap, C. Pradhan, R. G. Gonnade And B. Punji, An Efficient Route to 3,3'-Biindolinylidene-diones by Iron-Catalyzed Dimerization of Isatins, Chem. Asian J., 17, xxxx - xxxx (2022), DOI:10.1002/asia.202200414.
S. K. Verma And B. Punji, Manganese-Catalyzed C(sp2)-H Alkylation of Indolines and Arenes
with Unactivated Alkyl Bromides, Chem. Asian J., 17, e202200103 (2022), DOI:10.1002/asia.202200103.
D. M. Sharma, C. Gouda, R. G. Gonnade And B. Punji, Room Temperature Z-selective Hydrogenation of Alkynes by Hemilabile and Non-innocent (NNN)Co(II) Catalyst, Catal. Sci. Technol., 12, 1843 - 1849 (2022), DOI:10.1039/D2CY00027J.
S. Sudhakaran, P. G. Shinde, E. K. Aratikatla, S. H. Kaulage, P. Rana, R. S. Parit, D. S. Kavale, B. Senthilkumar And B. Punji, Nickel-Catalyzed Asymmetric Hydrogenation for the Synthesis of Key Sitagliptin Intermediate, Chem. Asian J., 17, e202101208 (2022), DOI:10.1002/asia.202101208.
Meena Ghosh*, Sabine Szunerits, Ning Cao, Sreekumar Kurungot* And Rabah Boukherroub*, Single-Step Synthesis of Exfoliated Ti3C2Tx MXene through NaBF4/HCl Etching as Electrode Material for Asymmetric Supercapacitor, ChemistrySelect., e202201166, 1 - 8 (2022), DOI:10.1002/slct.202201166.
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., , (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., , (2022), DOI:https://doi.org/10.1002/cssc.202200504.
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).
R. Mei, R. C. Samanta, U. Dhawa, W. Ma And L. Ackermann, Electrochemical Cobalt-Catalyzed C–H Activations with Potential, in The Chemistry of Organocobalt Chemistry (Eds.: C. Gosmini, I. Marek), Wiley-VCH, Weinheim., , (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.
Anirban Sen, Rohit Kumar, Swechchha Pandey, K. Vipin Raj, Pawan Kumar, Kumar Vanka And Samir H. Chikkali*, Mechanistically Guided One Pot Synthesis of Phosphine-phosphite and Its Implication in Asymmetric Hydrogenation, Eur. J. Org. Chem., 2022, 1 - 9 (2022), DOI:10.1002/ejoc.202101447.
Rohit Kumar And Samir H. Chikkali*, Hydroformylation of olefins by metals other than rhodium, J. Organomet. Chem., 960, 1 - 16 (2022), DOI:https://doi.org/10.1016/j.jorganchem.2021.122231.
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.
Anjumun Rasool, Insha Anis, Mudit Dixit, Ashakiran Maibam, Afshana Hassan, Sailaja Krishnamurty And and Manzoor Ahmad Dar, Tantalum based single, double, and triple atom catalysts supported on g-C2N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation, Catal. Sci. Technol., 12, 310 - 319 (2022), DOI:10.1039/D1CY01292D.
Asma H. Maneri, Chandrodai Pratap Singh, Ravi Kumar, Ashakiran Maibam And and Sailaja Krishnamurty, Mapping the Finite-Temperature Behavior of Conformations to Their Potential Energy Barriers: Case Studies on Si6B and Si5B Clusters, ACS Omega., 7, 6167 - 6173 (2022), DOI:https://doi.org/10.1021/acsomega.1c06654.
Mitarani Sahoo, Pradeepta Babu, Chandrodai Pratap Singh, Sailaja Krishnamurty And Kulamani Parida, Facile fabrication of nano silver phosphate on B-doped g-C3N4: An excellent p-n heterojunction photocatalyst towards water oxidation and Cr (VI) reduction, Journal of Alloys and Compounds., 898, 162853 (2022), DOI:https://doi.org/10.1016/j.jallcom.2021.162853.
Suhag S. Patil, Gorakhnath R. Jachak, Gamidi Rama Krishna, Narshinha P. Argade And * D. Srinivasa Reddy*, Total Synthesis of 12,13-Dibenzyl-Banistenoside B and Analogs, Eur J Org Chem., 2022, e202200222 (2022), DOI:doi.org/10.1002/ejoc.202200222.
Rahul D. Shingare, John B. MacMillan And D. Srinivasa Reddy* , Antibiotic natural product hunanamycin A: Lead identification towards anti-Salmonella agents, Eur J Med Chem., 236, 114245 (2022), DOI:10.1016/j.ejmech.2022.114245.
Yash Mankad, Sagar S. Thorat, Pronay Das, Gamidi Rama Krishna, Ravindar Kontham And * D. Srinivasa Reddy* , Ready Access to Benzannulated [5,5]-Oxaspirolactones Using Au(III)-Catalyzed Cascade Cyclizations, J. Org. Chem., 87, 3025 - 3041 (2022), DOI:doi.org/10.1021/acs.joc.1c02843.
Kritee Mehdiratta, Shubham Singh, Sachin Sharma, Rashmi S. Bhosale, Rahul Choudhury, Dattatraya P. Masal, Alzu Manocha, Bhushan Dilip Dhamale, Naseem Khan, Vivekanand Asokachandran, Pooja Sharma, Melanie Ikeh, Amanda C. Brown, Tanya Parish, Anil K. Ojha, Joy Sarojini Michael, Mohammed Faruq, Guruprasad R. Medigeshi, Debasisa Mohanty, D. Srinivasa Reddy, Vivek T. Natarajan, Siddhesh S. Kamat And Rajesh S. Gokhale, Kupyaphores are zinc homeostatic metallophores required for colonization of Mycobacterium tuberculosis, PNAS., 119, e211029311 (2022), DOI:doi.org/10.1073/pnas.2110293119.
Nagaraju Shilpa, Ajmal Pandikassala, Perayil Krishnaraj, Priyanka S. Walko, R. Nandini Devi And Sreekumar Kurungot, Co–Ni Layered Double Hydroxide for the Electrocatalytic Oxidation of Organic Molecules: An Approach to Lowering the Overall Cell Voltage for the Water Splitting Process, ACS Appl. Mater. Interfaces., 14 (14), 16222 - 16232 (2022), DOI:10.1021/acsami.2c00982.
Geeta Kharabe , Narugopal Manna, Ayasha Nadeema, Santosh K Singh, Shweta Mehta, Aathira Nair, Kavita Joshi* And Sreekumar Kurungot* , Pseudo-Boehmite AlOOH supported NGr Composite-Based Air Electrode for Mechanically Rechargeable Zn-Air Battery Applications, Journal of Materials Chemistry A., Just Accepted Manuscript, (2022), DOI:10.1039/D2TA00546H.
Vidyanand Vijayakumar, Meena Ghosh, Roby Soni, Bihag Anothumakkool, Sreekumar Kurungot, Martin Winter And Jijeesh Ravi Nair, The role and the necessary features of electrolytes for
microsupercapacitors, Book Entitled "Microsupercapacitors" Published by Elsevier., Chapter 3, 47 - 103 (2022).
Woodhead Publishing Series in Electronic and Optical Materials "MICROSUPERCAPACITORS" Edited by KAZUFUMI KOBASHI & KAROLINA LASZCZYK, ISBN: 978-0-08-102888-9 (print), ISBN: 978-0-08-102889-6 (online).
Jyoti Shukla, Rajith Illathvalappil, Sharvan Kumar, Sonam Chorol, Ajmal Pandikassala, Sreekumar Kurungot And Pritam Mukhopadhyay, Synthesis of a Highly Electron-Deficient, Water-Stable, Large Ionic Box: Multielectron Accumulation and Proton Conductivity, Org. Lett., Just Accepted Manuscript, (2022), DOI:10.1021/acs.orglett.2c00993.
Titas Pramanik, Ashish Anand, Ajmal Pandikassala, Rajith Illathvalappil, Sreekumar Kurungot And Tayur N. Guru Row, Enhanced proton conductivity in amino acid based self-assembled non-porous hydrogen-bonded organic frameworks, Chemical Communications., Just Accepted Manuscript, (2022), DOI:10.1039/D2CC00948J.
Vijay Venugopalan, Jain Bhanprakash, Mahale Rajshree, Kumar Subramani And Krishnamoorthy Kothandam, Instabilities as the Origin of Large-Area Self-Assembled and Aligned Organic Semiconductor Nanocrystals, ACS Applied Electronic Materials., , (2022), DOI:10.1021/acsaelm.2c00061.
Mule, R.D.; Kumar, A.; Sancheti, P.S.; Senthilkumar, B.; Ku-mar, H.; Patil And N.T, BQ-AurIPr: A Redox-Active Anticancer Au(I) Complex that Induces Immunogenic Cell Death in Non-Small Cell Lung Cancer, ChemRxiv., , (2022), DOI:10.26434/chemrxiv-2022-m3xxx.
Sudhakaran, S.; Shinde, G.P.; Aratikatla, K.E.; Kaulage, H.S.; Rana, P.; Parit, R.S.; Kavale, S.D.; Senthilkumar, B.; Punji And B, Nickel-Catalyzed Asymmetric Hydrogenation for the Synthesis of a Key Intermediate of Sitagliptin, Chem Asian J., 17, e2021012 (2022), DOI:10.1002/asia.202101208.
Gauri Panditrao, Rupa Bhowmick, Chandrakala Meena And Ram Rup Sarkar*, Emerging Landscape of Molecular Interaction Networks: Opportunities, Challenges and Prospects, Journal of Biosciences., 47(24), (2022), DOI:10.1007/s12038-022-00253-y.
Mohit Sharma, Manoj Kumar Nandi And Sarika Maitra Bhattacharyya, Identifying structural signature of dynamical heterogeneity via the local softness parameter, Phys. Rev. E., 105, 044604 (2022), DOI:10.1103/PhysRevE.105.044604, arXiv: 2108.00627.
Samadhan H. Deshmukh, Srijan Chatterjee, Deborin Ghsoh And Sayan Bagchi, Ligand Dynamics TimeScales Identify the Surface–Ligand Interactions in Thiocyanate-Capped Cadmium Sulfide Nanocrystals, J. Phys. Chem. Lett., 13, 3059 - 3065 (2022), DOI:https://doi.org/10.1021/acs.jpclett.2c00493.
Rohit Kumar, Vishal Sharma, Shailja Jain, Himanshu Sharma, Kumar Vanka And Sakya S. Sen*, A Well-Defined Calcium Compound Catalyzes Trimerization of Arylisocyanates into 1,3,5-Triarylisocyanurates, ChemCatChem., , (2022), DOI:10.1002/cctc.202101788.
Part of a joint Special Collection on “Main
Gargi Kundu, V. S. Ajithkumar, K. Vipin Raj, Kumar Vanka, Srinu Tothadi And Sakya S. Sen* , Substitution at sp3 boron of a six-membered NHC-BH3: convenient access to a dihydroxyborenium cation, Chem. Commun., 58, 3783 - 3786 (2022).
Sandip K. Singh And Paresh L. Dhepe, Alpha-, Beta- and Gamma-Cellulose Quantification and Two-Stage Concentrated-Dilute Acid Lignin Recovery from Three Rice Husks: Lignin Characterization and Depolymerization, Waste and Biomass Valorization., , (2022), DOI:https://doi.org/10.1007/s12649-022-01704-1.
Risov Das, Kousik Das, Bitan Ray, C P Vinod And Sebastian C Peter*, Green Transformation of CO2 to Ethanol using Water and Sunlight by Cooperative Endeavour of Naturally Abundant Red Phosphorus and Bi2MoO6, Energy and Environmental Science., , (2022), DOI:doi.org/10.1039/D1EE02976B.
Debabrata Bagchi, Jithu Raj, Ashutosh Kumar Singh, Arjun Cherevotan, Soumyabrata Roy, Kaja Sai Manoj, CP Vinod And Sebastian C. Peter*, Structure-Tailored Surface Oxide on Cu-Ga Intermetallics Enhances CO2 Reduction Selectivity to Methanol at Ultra-Low Potential, Advanced Materials., , (2022), DOI:doi.org/10.1002/adma.202109426.
Venkata Swaroopa Datta Devulapalli, Rinku Kushwaha, Edwin Ovalle, Himan Dev Singh, Pragalbh Shekhar, Debanjan Chakraborty, C P Vinod, Ramanathan Vaidhyanathan* And Eric Borguet*, Synergistic Electronic Effects in AuCo Nanoparticles Stabilized in a Triazine-Based Covalent Organic Framework: A Catalyst for Methyl Orange and Methylene Blue Reduction, ACS Appl. Nano Mater., , (2022), DOI:10.1021/acsanm.1c04212.
Mishra P And Jha SK, The native state conformational heterogeneity in the energy landscape of protein folding, Biophys. Chem., 283, 106761 (2022).
Kallure G. S., Kumari A., Shinde B. A. And Giri A. P, Characterized constituents of insect herbivore oral secretions and their influence on the regulation of plant defenses. Phytochemistry, Phytochemistry., 193, 113008 (2022), DOI:https://doi.org/10.1016/j. phytochem.2021.113008.
Kallure G. S., Shinde B. A., Barvkar V. T., Kumari A. And Giri A. P, Dietary influence on modulation of Helicoverpa armigera oral secretion composition leading to differential regulation of tomato plant defense, Plant Science., 314, 111120 (2022), DOI:https://doi.org/10.1016/j.plantsci.2021.111120.
Mankad, Y.; Thorat, S. S.; Das, P.; Gamidi, R. K.; Kontham, R.; Reddy And D. S. , Ready Access to Benzannulated [5,5]-Oxaspirolactones Using Au(III)-Catalyzed Cascade Cyclizations, J. Org. Chem., 87, 3025 - 3041 (2022), DOI:https://doi.org/10.1021/acs.joc.1c02843.
Nitin B. Mhamane, Sibo Chetry, Ravi Ranjan, Thirumalaiswamy Raja And Chinnakonda S.Gopinath, Sustainable CO2 Reduction on In2O3 with Exclusive CO Selectivity: Catalysis and In Situ Valence Band Photoelectron Spectral Investigations, ACS Sustainable Chem. Eng., , (2022), DOI:10.1021/acssuschemeng.1c07897.
Praveen Kumar, Himanshu Bajpai, Chinnakonda S. Gopinath And Meitram Niraj Luwang, Sulfur Functionalization via Epoxide Ring Opening on a Reduced Graphene Oxide Surface to Form Metal (II) Organo-bis-[1,2]-oxathiin, Inorg. Chem., , (2022), DOI:10.1021/acs.inorgchem.1c02819.
Dattatraya P. Masal, Rahul Choudhury, Aman Singh And D. Srinivasa Reddy*, Ready Access to Densely Substituted Furans Using Tsuji?WackerType Cyclization, J. Org. Chem., 87, 556 - 558 (2022), DOI:doi.org/10.1021/acs.joc.1c02567.
Ajay Kumar, Dnyandeo Pawar, Dattatray J Late And Rajesh Kanawade, PVA-coated miniaturized flexible fiber optic sensor for acetone detection: a prospective study for non-invasive diabetes diagnosis, Journal of Materials Science: Materials in Electronics., 33, 2509 - 2517 (2022), DOI:https://doi.org/10.1007/s10854-021-07458-1.
Kumar Subramani; Krishnamoorthy Kothandam, Concurrent Polyvalent Interaction and Electrocatalysis to Improve Lithium-Sulfur Battery Performance, Batteries&Supercaps., 5, e202100229 (2022).
Kritika Gour, Milan Kumar Bisai And Sakya S. Sen*, Hypersilyl Substituent in Heavier Low-valent Group 14 Chemistry, Eur. J. Inorg. Chem., , (2022), DOI:10.1002/ejic.202200071.
Nakate, A. K., Thorat, S. S., Jain, S, Krishna G, Vanka K. And Kontham R, Silver-catalyzed [3+3]-annulation cascade of alkynyl alcohols and ?,?-unsaturated ketones for the regioselective assembly of chromanes, Org. Chem. Front., 9, 802 - 809 (2022), DOI:https://doi.org/10.1039/D1QO01643A.
Kataria P., Nomula R. And Kontham R, Studies directed toward the synthesis of hedycoropyrans: total synthesis of des-hydroxy (-)-hedycoropyran B (ent-rhoiptelol B), Org. Biomol. Chem., 20, 444 - 463 (2022), DOI:doi.org/10.1039/D1OB01972D.
Neha Tiwari, Manohar V Badiger, P R Rajamohanan And Sapna Ravindranathan, Investigation of domain structures in MPEG-b-PCL grafted poly(acrylic acid) by NMR diffusion studies (Just Accepted), Polymer International., , (2022), DOI:10.1002/pi.6380.
Patel Manoj Kumar, Khanchi Ankit, Chauhan Aarti, Anup Kumar, KrishnaAkkireddi Siva Rama, Anil Jangra, Kanawade Rajesh, Manivann Nadarajah And Mitchelle Geoffrey Robert, Real-time measurement of droplet size and its distribution of an air-induced air-assisted electrostatic nozzle, Journal of Electrostatics., 115, 103665 (2022).
Neha, H. K. Sardana, N. Dogra And R. Kanawade , Dynamic time warping based arrhythmia detection using photoplethysmography signals, Signal, Image and Video Processing., , (2022), DOI:https://doi.org/10.1007/s11760-022-02152-z.
Anupam Biswas, Rangarajan Bakthavatsalam, Deep K Das, Jisvin Sam, Bhupendra P Mali, Chinmoy Biswas, Narugopal Manna, Stuart A. J. Thomson, Sai Santosh Kumar Raavi, Sreekumar Kurungot, Rajesh G. Gonnade, Sudipta Dutta And Janardan Kundu , Synergistic Electronic Coupling/Cross-talk between the Isolated Metal Halide Units of Zero Dimensional Heterometallic (Sb, Mn) Halide Hybrid with Enhanced Emission, J. Mater. Chem. C., 10 (1), 360 - 370 (2022), DOI:10.1039/D1TC04704C.
Shibin Thundiyil, Ajmal Pandikassala, Sreekumar Kurungot And R. Nandini Devi, Tuning of oxygen reduction pathways through structural variation in transition metal-doped Ba2In2O5, ChemElectroChem., 9 (2), e202101163 (2022), DOI:10.1002/celc.202101163R1.
Deborin Ghosh, Sushil S. Sakpal, Srijan Chatterjee, Samadhan H. Deshmukh, Hyejin Kwon, Yung Sam Kim And Sayan Bagchi, Association?Dissociation Dynamics of Ionic Electrolytes in Low
Dielectric Medium, J. Phys. Chem. B., 126, 239 - 248 (2022), DOI:10.1021/acs.jpcb.1c08613.
Ketan Makwana, Amol Ichake, Vinayak Valodkar, G Padmanaban, Manohar Badiger And Prakash Wadgaonkara, Cardol: Cashew Nut Shell Liquid (CNSL) - Derived Starting Material for the Preparation of Partially Bio-Based Epoxy Resins
(Just Accepted), European Polymer Journal., , (2022), DOI:10.1016/j.eurpolymj.2022.111029.
Hariharakrishnan Chidambaram And Rashmi Das and Subashchandrabose Chinnathambi*, G-Protein coupled Purinergic P2Y12 receptor interacts and internalizes TauRD-mediated by membrane-associated actin cytoskeleton remodelling in microglia, Under Review., , (2022).
Rashmi Das and Subashchandrabose Chinnathambi*. , Microglia modulate the podosome rearrangements in lamella in response to external Tau aggregates, Under Review., , (2022).
Rashmi Das and Subashchandrabose Chinnathambi*. , Microglia degrade extracellular Tau oligomers deposit via Purinergic P2Y12-driven podosome formation, Under Review., , (2022).
Smita Eknath Desale and Subashchandrabose Chinnathambi*, Alpha-Linolenic acid-induced podosome formation and spontaneous higher-order assemblies in N9 microglia cell for chemotaxis, Cellular Signaling., , (2022), DOI:Revision.
Tazeen Qureshi and Subashchandrabose Chinnathambi*. , Histone Deacetylase-6 modulates Tau Function in Alzheimer’s Disease, Preparation., , (2022).
Abhishek A Balmik and Subashchandrabose Chinnathambi*, Inter-relationship of Histone Deacetylase-6 with cytoskeletal organization and remodeling, European Journal of Cell Biology., , (2022).
Tushar Dubey #, Shweta Sonawane#, M K Chaitanya Mannava And AshwiniKumar Nangia and Subashchandrabose Chinnathambi*, Curcumin-Pyrogallol and their cocrystal restore nuclear transport and reduce Tau phosphorylation in Alzheimer’s disease, Under Revision., , (2022).
Shweta K Sonawane And Tushar Dubey and Subashchandrabose Chinnathambi*. , Tau and Alzheimer’s disease, Royal Chemical Society, Drug Discovery., , (2022).
Rashmi Das&, Abhishek A Balmik& And Shweta K Sonawane and Subashchandrabose Chinnathambi*. , Soluble aggregation species of A? and Tau and their role in Alzheimer’s disease, Royal Chemical Society, Drug Discovery., , (2022).
Shweta Kishor Sonawane1, 2, Anshu Raina3, Amitabha Majumdar3 Subashchandrabose Chinnathambi 1, 2 And *, EGCG modulates nuclear formaldehyde-induced Tau phosphorylation in Neuronal cells, Under Review., , (2022).
Tushar Dubey 1, 5, H. V. Thulasiram6, 7, Subashchandrabose Chinnathambi 1, 7 And *, Bacopa monnieri modulate Tau phosphorylation and impaired nuclear transport, Under Revision., , (2022).
Tushar Dubey, Preeti Kushwaha, H. V. Thulasiram, Anshu Raina, Amitabha Majumdar And Subashchandrabose Chinnathambi*. , Tau aggregation and Tau toxicity modulated by Ayurvedic extract of Brahmi, Under Review., , (2022).
Shweta Kishor Sonawane and Subashchandrabose Chinnathambi*. , Dual modifications of Tau do not enhance aggregation, Under Review., , (2022).
Ujjwal Kumar Nandi, Palak Patel, Mohd Moid, Manoj Kumar Nandi, Shiladitya Sengupta, Smarajit Karmakar, Prabal K Maiti, Chandan Dasgupta And Sarika Maitra Bhattacharyya, Thermodynamics and its correlation with dynamics in a mean-field model and pinned systems: A comparative study using two different methods of entropy calculation, Journal of Chemical Physics (Special issue of "Slow Dynamics")., 156, 014503 (2022), DOI:10.1063/5.0065668, arXiv:2108.00617.
Risov Das, Shreya Sarkar, Ritesh Kumar, Seethiraju D. Ramarao, Arjun Cherevotan, Mohammed Jasil, C. P. Vinod, Abhishek Kumar Singh And Sebastian C. Peter*, Noble-Metal-Free Heterojunction Photocatalyst for Selective CO2 Reduction to Methane upon Induced Strain Relaxation, ACS Catalysis., , 687 - 697 (2022), DOI:10.1021/acscatal.1c04587.
Lipipuspa Sahoo, Reeya Garg, Komalpreet Kaur, C. P. Vinod And Ujjal K. Gautam*, Ultrathin Twisty PdNi Alloy Nanowires as Highly Active ORR Electrocatalysts Exhibiting Morphology-Induced Durability over 200 K Cycles, Nano Letters., , (2022), DOI:10.1021/acs.nanolett.1c03704.
Ramanathan Vaidhyanathan*, Himan Dev Singh, Shyamapada Nandi, Debanjan Chakraborty, Kirandeep Singh And C. P. Vinod, Coordination flexibility aided CO2-specific gating in an Iron Isonicotinate MOF, Chemistry An Asian Journal., , (2022), DOI:10.1002/asia.202101305.
S. Chikkamath, J. Manjanna, N. Momin, B.G. Hegde, G.P. Nayaka, Aishwarya S. Kar And B.S. Tomar, Na-montmorillonite to Fe(II)-Mt using ferrous citrate/ascorbate obtained by dissolving iron powder, Applied Clay Science., 217, 106396 (2022), DOI:https://doi.org/10.1016/j.clay.2021.106396 [I.F. 5.4].
Vrushali H. Jadhav*, Glucaric Acid: Applications & Synthesis, Research & Review Journal of Chemistry., 10, 1 - 3 (2021).
Rajib Mandal, Nagaraju Barsu, Bholanath Garai, Abir Das And Dmitry Perekalin and Basker Sundararaj, Room Temperature C-H Bond Alkynylation by Merging Cobalt and
Photo-redox catalysis, Chem. Commun., 57, 12167 - 12170 (2021), DOI:DOI https://doi.org/10.1039/D1CC05263B.
Santosh P. Ghuge, Anil K. Saroha. Degradation of azo dye in ozonation by noble metal supported mesoporous catalyst. International Journal of Environment and Waste Management, Accepted. Impact Factor : 0.9, , (2021).
R. C. Samanta And L. Ackermann* , Evolution of Earth-Abundant 3d-Metallaelectro-Catalyzed C–H Activation: From Chelation-Assistance to C–H Functionalization without Directing Groups, Chem. Rec., 21, 2430 - 2441 (2021), DOI:10.1002/tcr.202100096.
K. Korvorapun, R. C. Samanta, T. Rogge And L. Ackermann* , Remote C–H Functionalizations by Ruthenium Catalysis, Synthesis., 53, 2911 - 2946 (2021), DOI:10.1055/a-1485-5156.
T. H. Meyer, † R. C. Samanta, † A. Del Vecchio And L. Ackermann* , Mangana(III/IV)electro-Catalyzed C(sp3)–H Azidation, Chem. Sci., 12, 2890 - 2897 (2021), DOI:10.1039/d0sc05924b.
K. Korvorapun, R. C. Samanta, T. Rogge And L. Ackermann, Ruthenium-Catalyzed Remote C–H Functionalizations, in Remote C–H bond Functionalizations (Eds.: D. Maiti, S. Guin), Wiley-VCH, Weinheim., , (2021).
Himan Dev Singh, Shyamapada Nandi, Debanjan Chakraborty, Kirandeep Singh, Chathakudath P. Vinod And Ramanathan Vaidhyanathan, Coordination Flexibility Aided CO2-specific Gating in an Iron Isonicotinate MOF, Chemistry-An Asian Journal., 17, e202101305 (2021), DOI:10.1002/asia.202101305.
Supriya Hanmant Gaikwad and Shatabdi Porel Mukhejee*, 2D MoO2/N-Doped-Carbon Nanosheets as SERS Tweezer: Non-Noble Metal Reusable Substrate for Selective Organic Dye Detection, ACS Applied Nano Materials (Full paper)., 4, 11611 - 11624 (2021), DOI:https://doi.org/10.1021/acsanm.1c02151.
The design and synthesis of a highly sensitive and
exceptionally selective surface-enhanced Raman scattering (SERS)
substrate with an excellent reusable property are of significant
interest because of its vast prospective application in actual and
complicated detection environments. Here, a simple synthesis
strategy was presented to fabricate crystalline two-dimensional
(2D) MoO2/N-doped-carbon nanosheets with the plasmonic
property. The morphology, crystal phase, and surface property of
MoO2 nanomaterials (NMs) were specifically controlled under
suitable reaction conditions. In addition, the plasmonic MoO2/N-doped-carbon NM exhibited a SERS maximum enhancement
factor up to 1.38 × 104 with a detection limit as low as 1.0 × 10?6 M. More importantly, the as-synthesized nanocomposite shows
high selectivity as a “SERS Tweezer” toward methylene blue (MB) in binary and ternary mixed interfering analyte solutions,
preserving detection sensitivity toward MB for three cycles via an “elect-and-eliminate” approach. This strategy will be helpful to
design other plasmonic semiconductor NMs for successful tangible applications of selective SERS sensing for trace impurity
detections in real and complex environments.
Prachi Kour, Mallu Chenna Reddy, * Shiv Pal, Siraj Sidhik, Tisita Das, Padmini Pandey, Shatabdi Porel Mukherjee, * Sudip Chakraborty, * Aditya D. Mohite And * and Satishchandra Ogale*, An Organic-Inorganic Perovskitoid with Zwitterion Cysteamine Linker and Its Crystal-Crystal Transformation to Ruddlesden-Popper Phase, Angew. Chem., 60, 18750 - 18760 (2021), DOI:10.1002/anie.202105918.
We demonstrate synthesis of a new low-D hybrid
perovskitoid (a perovskite-like hybrid halide structure, yellow crystals, P21/n space group) using zwitterion cysteamine (2-aminoethanethiol) linker, and its remarkable molecular diffusion-controlled crystal-to-crystal transformation to Ruddlesden-Popper phase (Red crystals, Pnma space group). Our stable intermediate perovskitoid distinctly differs from all previous reports by way of a unique staggered arrangement of holes in the puckered 2D configuration with a facesharing connection between the corrugated-1D double chains. The PL intensity for the yellow phase is 5 orders higher as compared to the red phase and the corresponding average lifetime is also fairly long (143 ns). First principles DFT calculations conform very well with the experimental band gap data. We demonstrate applicability of the
new perovskitoid yellow phase as an excellent active layer in a selfpowered photodetector and for selective detection of Ni2+ via On-Off-On photoluminescence (PL) based on its composite with few layer black phosphorous.
Prachi Kour and Shatabdi Porel Mukherjee* , CsPbBr3/Cs4PbBr6 Perovskite@COF Nanocomposites for Visible-Light-Driven Photocatalytic Application in Water, Journal of Materials Chemistry A (JMC A)., 9, 6819 - 6826 (2021), DOI:https://doi.org/10.1039/D1TA00201E.
IF: 11.301 (2019); For the first time, we have synthesized all-inorganic CsPbBr3/Cs4PbBr6
perovskite@COF nanocomposites under atmospheric conditions and
tuned the crystal structures of the perovskite as well. The nanocomposite
is reasonably stable and maintains its crystalline properties
even when dipped into water for 60 minutes. The perovskite@COF
nanocomposite shows efficient visible-light-driven photocatalytic
performance to degrade Methyl orange (10 mL; 20–100 ppm). The
rate of photodegradation was about 0.245 min1 with high catalytic
activity and recyclability for three to six cycles.
Anand S.Burange And Chinnakonda S. Gopinath, Catalytic applications of hydrotalcite and related materials in multi-component reactions: Concepts, challenges and future scope, Sustainable Chemistry and Pharmacy., , (2021), DOI:10.1016/j.scp.2021.100458.
Nagendra Kulal, Rajappan Vetrivela, Chinnakonda S.Gopinath, Rahul K.Ravindran, Vinod N.Rao, Manjunath Shetty, R. Shrikanth, Dinesh Rangappa And Ganapati V. Shanbhaga, Green route for carbonylation of amines by CO2 using Sn-Ni-O bifunctional catalyst and theoretical study for finding best suited active sites, Chemical Engineering Journal., , (2021), DOI:https://doi.org/10.1016/j.cej.2021.129439.
Bijoy Tudu, Naresh Nalajala, Kasala P. Reddy, Pranjal Saikia And Chinnakonda S. Gopinath, Rationally Designed, Efficient, and Earth-Abundant Ni–Fe Cocatalysts for Solar Hydrogen Generation, ACS Sustainable Chem. Eng., , (2021), DOI:10.1021/acssuschemeng.1c05158.
Naresh Nalajala, Kranti N. salgaonkar, Inderjeet Chauhan, Shiva Prasad Mekala And Chinnakonda S. Gopinath, Aqueous Methanol to Formaldehyde and Hydrogen on Pd/TiO2 by Photocatalysis in Direct Sunlight: Structure Dependent Activity of Nano-Pd and Atomic Pt-Coated Counterparts, ACS Appl. Energy Mater., , (2021), DOI:h10.1021/acsaem.1c03080.
AkshayS.Kulkarni, RemyaRamesh, SafalWalia, ShahebazI.Sayyad, GaneshB.Gathalkar, SeetharamsingBalamkundu, ManaliJoshi, AvalokiteswarSen And *andD.SrinivasaReddy*, Identification of a Novel Series of Potent Organosilicon Mosquito Repellents, ACSOmega., 6, 31236 - 31243 (2021), DOI:doi.org/10.1021/acsomega.1c04961.
Thorat S. S., Gamidi R. And and Kontham R, Stereoselective Total Synthesis of (±)-Pleurospiroketals A and B, J. Org. Chem., 86, 13572 - 13582 (2021), DOI:10.1021/acs.joc.1c01634.
Apurva Patrike, Karthika Suresh, Malik Wahid, Vikash Chaturvedi And Manjusha V. Shelke*, Ice-colloidal templated carbon host for highly efficient, dendrite free Li metal anode, Carbon., 179, 256 - 265 (2021).
Asiya M. Tamboli, Mohaseen S. Tamboli, C. S. Praveen, Pravin Kumari Dwivedi, Indrapal Karbhal, Suresh W. Gosavi, Manjusha V. Shelke And Bharat B. Kale*, Architecture of NaFe(MoO4)2 as a novel anode material for rechargeable lithium and sodium ion batteries, Applied Surface Science., 559, 149903 (2021).
Vivek Antad, Parvez A. Shaikh, Abhijit Biswas, Shatruhan Singh Rajput, Shrinivas Deo, Manjusha V. Shelke, Shivprasad Patil And Satishchandra Ogale, Resistive Switching in HfO2–x/La0.67Sr0.33MnO3 Heterostructures: An Intriguing Case of Low H-Field Susceptibility of an E-Field Controlled Active Interface, ACS Appl. Mater. Interface., 13, 54133 - 54142 (2021).
Asiya M. Tamboli, Mohaseen S. Tamboli, Pravin Kumari Dwivedi, C. S. Praveen, Indrapal Karbhal, Manjusha V. Shelke, Bomyung Kim, Chinho Park* And Bharat B. Kale*, Engineering microstructure of LiFe(MoO4)2 as an advanced anode material for rechargeable lithium-ion battery, J Mater Sci: Mater Electron., 32, 24273 - 24284 (2021).
Rupali S. Mehare, Vikash Chaturvedi And Manjusha V. Shelke*, Synthesis and structural/electrochemical evaluation of N, S co-doped activated porous carbon spheres as efficient electrode material for supercapacitors, Electrochemical Science Advances., 1, e2000021 (2021).
Bhaiyyasaheb Anurath Wavhal, a, c, ‡ Meena Ghosh, b, c, ‡ Sandeep Sharma And a Sreekumar Kurungot*b and Asha SK* , High-Voltage Non-Aqueous Hybrid Supercapacitor Based on N2200 Polymer Supported Over Multiwalled Carbon Nanotube, Nanoscale., 13, 12314 - 12326 (2021), DOI:10.1039/D1NR01422F.
Meena Ghosh, Vidyanand Vijayakumar, Maria Kurian, Swati Dilwale And Sreekumar Kurungot , Naphthalene Dianhydride Organic Anode for ‘Rocking-Chair’ Zinc-Proton Hybrid Battery, Dalton Transactions., 50 (12), 4237 - 4243 (2021), DOI:10.1039/D0DT04404K.
Narugopal Manna, Santosh K. Singh, Geeta Pandurang Kharabe, Arun Torris And Sreekumar Kurungot , Zinc-Air Batteries Catalyzed Using Co3O4 Nanorod-Supported
N?Doped Entangled Graphene for Oxygen Reduction Reaction, ACS Applied Energy Materials., 4 (5), 4570 - 4580 (2021), DOI:10.1021/acsaem.1c00210.
Vidyanand Vijayakumar*, Arun Torris, Maria Kurian, Megha Mathew, Meena Ghosh, Ajay Khairnar, Manohar Badiger And Sreekumar Kurungot, A Sulfonated Polyvinyl Alcohol Ionomer Membrane Favoring Smooth Electrodeposition of Zinc for Aqueous Rechargeable Zinc Metal Batteries, Sustainable Energy & Fuels., 5 (21), 5557 - 5564 (2021).
Pranav K. Gangadharan, Ajmal Pandikassala And Sreekumar Kurungot, Toward pH Independent Oxygen Reduction Reaction by Polydopamine Derived 3D Interconnected Iron Carbide Embedded Graphitic Carbon, ACS Appl. Mater. Interfaces., 13 (7), 8147 - 8158 (2021), DOI:10.1021/acsami.0c18036.
Vidyanand Vijayakumar, Meena Ghosh, Paresh Kumar Samantaray, Sreekumar Kurungot, Martin Winter And Jijeesh Ravi Nair, 2D Nanomaterial-based Polymer Composite Electrolytes for Lithium-based Batteries, RSC Inorganic Materials Series., Book Chapter (Chapter 5), 204 - 274 (2021), DOI:10.1039/9781839162596-00204.
The Book Chapter written for the RSC Inorganic Materials Series. The link to the chapter is: https://pubs.rsc.org/en/content/chapter/9781839162596-00204/978-1-83916-259-6
Copyright year: 2021, Print ISBN: 978-1-78801-843-2, PDF eISBN: 978-1-83916-259-6, ePub eISBN 978-1-83916-260-2
Vidyanand Vijayakumar, Bihag Anothumakkool, Sreekumar Kurungot, Martin Winter And Jijeesh Ravi Nair, In Situ Polymerization Process: An Essential Design Tool for Lithium
Polymer Batteries (REVIEW), Energy & Environmental Science., 14, 2708 - 2788 (2021), DOI:10.1039/D0EE03527K.
Recently, the in situ polymerization process is widely employed as a robust
fabrication tool for surpassing the intricacies related to the integration of PE in LPBs. Hence, in this review, we focus on the
in situ polymerization processes that employ various polymerization methods (e.g., free-radical polymerization, ionic
polymerization, electropolymerization, condensation polymerization, etc.), functional monomers and oligomers (e.g.,
acrylate, methacrylate, allyl and vinyl ethers, epoxides, etc.), and PE integration strategies for the fabrication of lithium (ion
and metal) polymer batteries (LIPBs and LMPBs). Additionally, this review also evaluates the approaches that have been
developed until now to implement the in situ processing of LPBs from large-sized pouch cells to flexible-/printable-batteries
and even microbatteries.
Sachin Kumar, Roby Soni And Sreekumar Kurungot , PdP/WO3 Multi-functional Catalyst with High Activity and Stability for Direct Liquid Fuel Cells (DLFCs), Sustainable Energy & Fuels., 5 (18), 4758 - 4770 (2021), DOI:10.1039/D1SE00584G.
Debashree Roy, Ranguwar Rajendra, Pranav K. Gangadharan, Ajmal Pandikassala, Sreekumar Kurungot And Nirmalya Ballav, Seed-Mediated Growth of Pt on High-Index Faceted Au Nanocrystals: The Ag Lining and Implications for Electrocatalysis, ACS Appl. Nano. Mater., 4 (9), 9155 - 9166 (2021), DOI:10.1021/acsanm.1c01714.
Bhaiyyasaheb Anurath Wavhal, Meena Ghosh, Sandeep Sharma, Sreekumar Kurungot And S. K. Asha , High-Voltage Non-Aqueous Hybrid Supercapacitor Based on N2200 Polymer Supported Over Multiwalled Carbon Nanotube, Nanoscale., 13, 12314 - 12326 (2021), DOI:10.1039/D1NR01422F.
Gourav Singla, Siddheshwar N Bhange, Mani Mahajan And Sreekumar Kurungot , Facile Synthesis of CNT Interconnected PVP-ZIF-8 Derived Hierarchical Porous Zn/N Co-doped Carbon Frameworks for Oxygen Reduction, Nanoscale., 13 (12), 6248 - 6258 (2021), DOI:10.1039/D0NR09156A.
Pranav K. Gangadharan, Vidyanand Vijayakumar, Shijil A. Nediyirakkal, Roshni Tresa Fernandez, Adhrika V. Siddharthan And Sreekumar Kurungot, In situ preparation of ionomer as a tool for triple-phase boundary enhancement in 3D graphene supported Pt catalyst, Advanced Sustainable Systems., 5(1), 2000125 (2021), DOI:10.1002/adsu.202000125.
Liuqing Pang, Yuanyuan Miao, Siddheshwar N. Bhange, Alexandre Barras, Ahmed Addad, Pascal Roussel, Mohammed A. Amin, Sreekumar Kurungot, Sabine Szunerits And Rabah Boukherroub, Enhanced electrocatalytic activity of PtRu/nitrogen and sulphur co-doped crumbled graphene in acid and alkaline media, Journal of Colloid and Interface Science., 590, 154 - 163 (2021), DOI:10.1016/j.jcis.2021.01.049.
A Das, Systematic Search for a Predictor for the Clinical Observables of Alzheimer’s Disease, The Journal of Physical Chemistry B., 125, 12177 - 12186 (2021), DOI:https://doi.org/10.1021/acs.jpcb.1c06725.
Shunottara M Jogdand, Prachiti R Bedadur, Arun Torris, Ravi Agrawal, Ulhas K Kharul And R Nandini Devi, Addressing challenges in sealing of scalable multifiber module for O2 enrichment using LSCF membranes, Int J Appl Ceram Technol., , (2021), DOI:https://doi.org/10.1111/ijac.13967.
Shunottara M Jogdand, Prachiti R Bedadur, Arun Torris, Ulhas K Kharul, V Satyam Naidu And R Nandini Devi, Tuning the selectivity of CO2 hydrogenation using ceramic hollow fiber catalytic modules, React. Chem. Eng., 6, 1655 - 1665 (2021), DOI:https://doi.org/10.1039/D1RE00076D.
Anurag Chahande, Disha Lathigara, Asmita Prabhune And R.Nandini Devi, Red fluorescent ultra-small gold nanoclusters functionalized with signal molecules to probe specificity in quorum sensing receptors in gram-negative bacteria, Archives of Microbiology., 203, 4293 - 4301 (2021), DOI:doi.org/10.1007/s00203-021-02338-y.
Arun Torris, Sanoop Nair, Raji Mol K P, Poulomi Sengupta And Manohar Badiger, Mechanical and microstructural studies in a polysaccharide-acrylate double network hydrogel, Journal of the Mechanical Behavior of Biomedical Materials., 124, 104839 (2021), DOI:10.1016/j.jmbbm.2021.104839.
Vidyanand Vijayakumar, Arun Torris, Maria Kurian, Megha Mathew, Meena Ghosh, Ajay Khairnar, Manohar Badiger And Sreekumar Kurungot, Sulfonated Polyvinyl Alcohol Ionomer Membrane Favoring Smooth Electrodeposition of Zinc for Aqueous Rechargeable Zinc Metal Batteries, Sustainable Energy & Fuels., 5 (21), 5557 - 5564 (2021), DOI:10.1039/D1SE00865J.
18. Pramod G. Nagaraju, P Sindhu, Tushar Dubey, Subashchandrabose Chinnathambi, Pooja J Rao And Poornima Priyadarshini C G*. , Influence of protein, polysaccharide and Maillard conjugate on the stability, in vitro release, anti-oxidant property and cell viability of eugenol-olive oil nanoemulsions, International Journal of Biological Macromolecules., , (2021).
17. Subashchandrabose Chinnathambi* and Nalini Vijay Gorantla. , Implications of Valosin-containing protein in promoting autophagy to prevent Tau aggregation in Alzheimer’s disease, Neuroscience., , (2021).
Sonawane SK And Uversky VN and Subashchandrabose Chinnathambi*. , Baicalein inhibits heparin-induced Tau aggregation by initializing Tau oligomer formation in vitro, Cell Communication & Signaling., , (2021).
Rashmi Das and Subashchandrabose Chinnathambi*. , Microglial remodeling of actin network by Tau oligomers, via G protein- coupled Purinergic receptor, P2Y12R-driven chemotaxis, Traffic., Feb 2021, (2021), DOI:https://doi.org/10.1111/tra.12784.
Smita Eknath Desale And Subashchandrabose Chinnathambi*. , ?-Linolenic acid induces clearance of Tau seeds via Actin-remodeling in Microglia, Biomolecular Medicine., (2021) 2:4, (2021), DOI:https://doi.org/10.1186/s43556-021-00028-1.
Smita Eknath Desale And Subashchandrabose Chinnathambi*, Alpha-Linoleanic acid modulates phagocytosis of extracellular Tau and induces microglial migration. Dec;15(1):84-100. doi: 10.1080/19336918.2021.1898727, Cell Adhesion & Migration., , (2021), DOI:Revision.
Patni D And Jha SK, Protonation-deprotonation switch controls the amyloid-like misfolding of nucleic acid binding domains of TDP-43, J. Phys. Chem. B., 125, 30, 8383 - 8394 (2021).
Mishra P, Patni D And Jha SK, A pH-dependent protein stability switch coupled to the perturbed pKa of a single ionizable residue, Biophys. Chem., 274, 106591 (2021).
G.Santhosh, G.P.Nayaka And AS Bhatt, Ultrahigh capacitance of NiCo2O4/CeO2mixed metal oxide material for supercapacitor applications, Journal of Alloys and Compounds., , 163312 (2021), DOI:https://doi.org/10.1016/j.jallcom.2021.163312 [I.F. 5.3].
G.Santhosh And G.P.Nayaka, Cobalt recovery from spent Li-ion batteries using lactic acid as dissolution agent, Cleaner Engineering and Technology., 3, 100122 (2021), DOI:https://doi.org/10.1016/j.clet.2021.100122.
Mrunal V.Kangralkar, J.Manjanna, Naeemakhtar Momin, K.S.Rane, G.P.Nayaka And Vishnu A.Kangrlkar, Photocatalytic degradation of hexavalent chromium and different staining dyes by ZnO in aqueous medium under UV light, Environmental Nanotechnology, Monitoring & Management., 16, 100508 (2021), DOI:https://doi.org/10.1016/j.enmm.2021.100508.
Ankit Singh, Sarika Maitra Bhattacharyya And Yashwant Singh, Emergence of cooperatively reorganizing cluster and super- Arrhenius dynamics of fragile supercooled liquids, Physical Review E., 103, 032611 (2021), DOI:https://link.aps.org/doi/10.1103/PhysRevE.103.032611,arXiv:2011.09185v1.
Wagh A. A, Ghalawat M. And Fernandes M, Replacement of Loop Residues in TBA by an Abasic Ethylene Glycol Spacer: Effect on Stability, Structure and Function, ChemistrySelect., 6, 10648 - 10650 (2021), DOI:https://doi.org/10.1002/slct.202102269.
Singh A K And Nithyanandhan J, Amphiphilic Indoline Based Unsymmetrical Squaraine Dyes for Dye-Sensitized Solar Cells: Modulating the Dye-TiO2/Electrolyte Interface for Non-Aqueous and Aqueous Electrolytes, ACS Appl. Energy Mater., 4, 13932 - 13942 (2021), DOI:10.1021/acsaem.1c02733.
S. Ghosh, K. B. Cotta, A. A. Hande, M. Fernandes And S. Mehra, , Microbial Pathogenesis., 151, 104737 (2021).
Shunottara M. Jogdand, Prachiti R. Bedadur, Arun Torris, Ulhas K. Kharul And V. Satyam Naidu* and R. Nandini Devi*, Tuning the selectivity of CO 2 hydrogenation using
ceramic hollow fiber catalytic modules, Reaction Chemistry & Engineering., 6, 1655 - 1665 (2021), DOI:10.1039/d1re00076d.
G. Santhosh And G. P. Nayaka, Nanoparticles in Construction Industry and Their Toxicity, Springer., Book Chapter, 133 - 146 (2021), DOI:https://doi.org/10.1007/978-3-030-76073-1_8.
Neha, H.K. Sardana, R. Kanawade And S. Tewari, Arrhythmia detection and classification using ECG and PPG techniques: a review, Physical and Engineering Sciences in Medicine., 44, 1027 - 1048 (2021).
Anirban Sen* And Samir H. Chikkali*, C1-symmetric Diphosphorus Ligands in Metal-catalyzed Asymmetric Hydrogenation to Prepare Chiral Compounds, Org. Biomol. Chem., 19, 9095 - 9137 (2021), DOI:10.1039/D1OB01207J.
Vijay S. Koshti, Amol C. Chandanshive, Nilesh R. Mote And Samir H. Chikkali*, Ni-catalyzed highly enantioselective synthesis of sulfur protected P-stereogenic supramolecular phosphine, J. Chem. Sci., 133, 119 (2021), DOI:10.1007/s12039-021-01978-3.
Manoj K Singh , Rijith Jayarajan , Swati Varshney , Sindhuri Upadrasta , Archana Singh , Rajni Yadav , Vinod Scaria , Shantanu Sengupta , Dhanasekaran Shanmugam , Shalimar , Sridhar Sivasubbu , Sheetal Gandotra And Chetana Sachidanandan , Chronic systemic exposure to IL6 leads to deregulation of glycolysis and fat accumulation in the zebrafish liver, Biochim Biophys Acta Mol Cell Biol Lipids ., , (2021), DOI:10.1016/j.bbalip.2021.158905.
Salwa Naushin, Viren Sardana, Rajat Ujjainiya, Nitin Bhatheja, Rintu Kutum, Akash Kumar Bhaskar, Shalini Pradhan, Satyartha Prakash, Raju Khan, Birendra Singh Rawat, Karthik Bharadwaj Tallapaka, Mahesh Anumalla, Giriraj Ratan Chandak, Amit Lahiri, Susanta Kar, Shrikant Ramesh Mulay, Madhav Nilakanth Mugale, Mrigank Srivastava, Shaziya Khan, Anjali Srivastava, Bhawana Tomar, Murugan Veerapandian, Ganesh Venkatachalam, Selvamani Raja Vijayakumar, Ajay Agarwal, Dinesh Gupta, Prakash M Halami, Muthukumar Serva Peddha, Gopinath M Sundaram, Ravindra P Veeranna, Anirban Pal, Vinay Kumar Agarwal, Anil Ku Maurya, Ranvijay Kumar Singh, Ashok Kumar Raman, Suresh Kumar Anandasadagopan, Parimala Karuppanan, Subramanian Venkatesan, Harish Kumar Sardana, Anamika Kothari, Rishabh Jain, Anupama Thakur, Devendra Singh Parihar, Anas Saifi, Jasleen Kaur, Virendra Kumar, Avinash Mishra, Iranna Gogeri, Geethavani Rayasam, Praveen Singh, Rahul Chakraborty, Gaura Chaturvedi, Pinreddy Karunakar, Rohit Yadav, Sunanda Singhmar, Dayanidhi Singh, Sharmistha Sarkar, Purbasha Bhattacharya, Sundaram Acharya, Vandana Singh, Shweta Verma, Drishti Soni, Surabhi Seth, Sakshi Vashisht, Sarita Thakran, Firdaus Fatima, Akash Pratap Singh, Akanksha Sharma, Babita Sharma, Manikandan Subramanian, Yogendra S Padwad, Vipin Hallan, Vikram Patial, Damanpreet Singh, Narendra Vijay Tripude, Partha Chakrabarti, Sujay Krishna Maity, Dipyaman Ganguly, Jit Sarkar, Sistla Ramakrishna, Balthu Narender Kumar, Kiran A Kumar, Sumit G Gandhi, Piyush Singh Jamwal, Rekha Chouhan, Vijay Lakshmi Jamwal, Nitika Kapoor, Debashish Ghosh, Ghanshyam Thakkar, Umakanta Subudhi, Pradip Sen, Saumya Ray Chaudhury, Rashmi Kumar, Pawan Gupta, Amit Tuli, Deepak Sharma, Rajesh P Ringe, Amarnarayan D, Mahesh Kulkarni, Dhansekaran Shanmugam, Mahesh S Dharne, Sayed G Dastager, Rakesh Joshi, Amita P Patil, Sachin N Mahajan, Abujunaid Habib Khan, Vasudev Wagh, Rakesh Kumar Yadav, Ajinkya Khilari, Mayuri Bhadange, Arvindkumar H Chaurasiya, Shabda E Kulsange, Krishna Khairnar, Shilpa Paranjape, Jatin Kalita, Narahari G Sastry, Tridip Phukan, Prasenjit Manna, Wahengbam Romi, Pankaj Bharali, Dibyajyoti Ozah, Ravi Kumar Sahu, Elapavalooru VSSK Babu, Rajeev Sukumaran, Aiswarya R Nair, Prajeesh Kooloth Valappil, Anoop Puthiyamadam, Adarsh Velayudhanpillai, Kalpana Chodankar, Samir Damare, Yennapu Madhavi, Ved Varun Aggarwal, Sumit Dahiya, Anurag Agrawal, Debasis Dash Is a corresponding author And Shantanu Sengupta , Insights from a Pan India Sero-Epidemiological survey (Phenome-India Cohort) for SARS-CoV2, eLife., , (2021), DOI:Apr 20, 2021.
S.M. Reddy Koteswara Rao V* And Girisham S, Diversity and Variability in Mycotoxigenic Fusaria.In: Sampat Nehra, (eds) Plant Pathogen, Pathogenesis and Management, Agrobios Research: An Imprint of Agrobios (India), Jodhpur., , 57 - 92 (2021).
Vidhya K Shinde And Koteswara Rao Vamkudoth*, Maltooligosaccharide forming amylases and their applications in food and pharma industry, Journal of Food Science and Technology., 58, (2021), DOI:https://doi.org/10.1007/s13197-021-05262-7.
V. Koteswara Rao*, Vaibhavi C. Dhuri, N. Vishwambar And T. Bhagyashree, Characterization and Detection of Mycotoxins from Fruits and Vegetables, CRC Press, Taylor & Francis Group., , 155 - 168 (2021), DOI:eBook ISBN: 9781003045502.
Vishwambar Navale, Koteswara Rao V *, Shanthipriya A And and Vaibhavi Dhuri, Aspergillus Derived Mycotoxins in Food and the Environment: Prevalence, Detection, and Toxicity, Toxicology Reports., 8, 1008 - 1030 (2021), DOI:https://doi.org/10.1016/j.toxrep.2021.04.013.
Akshay S. Kulkarni, Remya Ramesh, Safal Walia, Shahebaz I. Sayyad, Ganesh B. Gathalkar, Seetharamsing Balamkundu, Manali Joshi, Avalokiteswar Sen And and D. Srinivasa Reddy, Identification of a Novel Series of Potent Organosilicon Mosquito Repellents, ACS OMEGA., 6(46), 31236 - 31243 (2021), DOI:https://doi.org/10.1021/acsomega.1c04961.
Santosh Kumar Meena and Chandrakala Meena, The implication of adsorption preferences of ions and surfactants on shape control of gold nanoparticles: a microscopic, atomistic perspective, Nanoscale., 13, 19549 - 19560 (2021), DOI:https://doi.org/10.1039/D1NR05244F.
Santosh Kumar Meena, Frederic Lerouge, Patrice Baldeck, Marco Garavelli, Stephane Parola And Marialore Sulpizi and Ivan Rivalta , On the Origin of Controlled Anisotropic Growth of Monodisperse Gold Nanobipyramids, Nanoscale., 13, 15292 - 15300 (2021), DOI:https://doi.org/10.1039/D1NR01768C.
Singh A K, Veetil A N And Nithyanandhan J, D-A-D Based Complementary Unsymmetrical Squaraine Dyes for Co-Sensitized Solar Cells: Enhanced Photocurrent Generation and Suppressed Charge Recombination Processes by Controlled Aggregation, ACS Appl. Energy Mater., 4, 3182 - 3193 (2021), DOI:10.1021/acsaem.0c02966.
Saikat Bhaumik, Sudip K Saha And Arup K Rath, A Perspective on Perovskite Solar Cells, New Research Directions in Solar Energy Technologies., , 55 - 151 (2021), DOI:https://doi.org/10.1007/978-981-16-0594-9_4.
Debranjan Mandal, Neha V Dambhare And and Arup K. Rath*, Reduction of Hydroxyl Traps and Improved Coupling for Efficient and Stable Quantum Dot Solar Cells, ACS Applied Materials & Interfaces., 13, 46549 - 46557 (2021), DOI:https://doi.org/10.1021/acsami.1c11214.
Ashish Sharma, Neha V Dambhare, Jayanta Bera, Satyajit Sahu And Arup K. Rath*, Crack-Free Conjugated PbS Quantum Dot-Hole Transport Layers for Solar Cells, ACS Applied Nano Materials., 4, 4016 - 4025 (2021), DOI:https://doi.org/10.1021/acsanm.1c00373.
Sanjukta Pahar, Vishal Sharma, Srinu Tothadi And Sakya S. Sen*, Pyridylpyrrolido ligand in Ge(II) and Sn(II) chemistry: Synthesis, reactivity and catalytic application, Dalton Trans., 50, 16678 - 16684 (2021).
Dalton Transactions web collection themed around the topic of tin chemistry.
S. B. Ankade, P. P. Samal, V. Soni, R. G. Gonnade, S. Krishnamurty And B. Punji, Ni(II)-Catalyzed Intramolecular C–H/C–H Oxidative Coupling: An Efficient Route to Functionalized Cycloindolones and Indenoindolones, ACS Catal., 11, 12384 - 12393 (2021), DOI:10.1021/acscatal.1c03314.
Highlighted in "Synfacts, 2021, 17, 1357" by Prof. Mark Lautens
Gauri Panditrao, Piyali Ganguli And Ram Rup Sarkar*, Delineating infection strategies of Leishmania donovani secretory proteins in Human through Host-Pathogen protein Interactome prediction, Pathogens and Disease., 79(8):ftab051, (2021), DOI:10.1093/femspd/ftab051.
Aboli Girme*, Ganesh Saste, Sandeep Pawar, Chetana Ghule, Amit Mirgal, Saurabh Patel, Anshuly Tiwari, Sautik Ghoshal, Sandip B. Bharate, Sonali S. Bharate, D. Srinivasa Reddy, Ram A. Vishwakarma And and Lal Hingorani, Quantitative Determination and Characterization of a Kashmir Saffron (Crocus sativus L.)-Based Botanical Supplement Using Single-Laboratory Validation Study by HPLC-PDA with LC–MS/MS and HPTLC Investigations, ACS Omega., 6, 23460 - 23474 (2021), DOI:doi.org/10.1021/acsomega.1c03470.
Rama Krishna Gamidi, Monica Dandawate, Srinu Tothadi, Rahul Choudhury, Ashwini K. Nangia And D. Srinivasa Reddy, Separation of a diastereomeric diol pair using the mechanical properties of crystals, CrystEngComm., 23, 7056 - 7060 (2021), DOI:doi.org/10.1039/D1CE01055G.
Sandhya Saini, Pragnya Samal, Sailaja Krishnamurty, Anjan Ray And Suman lata Jain, An innovative light assisted production of acetic acid from CO2 and methanol: a first photocatalytic approach using reusable cobalt (II) molecular hybrid at atmospheric pressure, Green Chemistry., , (2021), DOI:https://doi.org/10.1039/D1GC02728J.
Tufeil Sartaj Khan, Dheerendra Singh, Pragnya Parmita Samal And Sailaja Krishnamurty and Paresh Dhepe, Mechanistic Investigations on the Catalytic Transfer Hydrogenation of Lignin-Derived Monomers over Ru Catalysts: Theoretical and Kinetic Studies, ACS Sustainable Chemistry & Engineering., 42, 14040 - 14050 (2021), DOI:https://doi.org/10.1021/acssuschemeng.1c02942.
Shibin Thundiyil, Sreekumar Kurungot And R Nandini Devi, Synergistic effect of B site co-doping with Co and Ce in bifunctional oxygen electrocatalysis by oxygen deficient brownmilleriteBa2In2O5, Catalysis Today., 375, 494 - 500 (2021), DOI:10.1016/j.cattod.2020.05.046.
Sushil S. Sakpal, Samadhan H. Deshmukh, Srijan Chatterjee, Deborin Ghosh And Sayan Bagchi, Transition of a Deep Eutectic Solution to Aqueous Solution: A Dynamical Perspective of the Dissolved Solute, J. Phys. Chem. Lett., 12, 8784 - 8789 (2021), DOI:https://doi.org/10.1021/acs.jpclett.1c02118.
Bhagavatula L. V. Prasad, Prathap C. Sivasankaran, Pitamber Patel, Pushpa V. Malekar, K. V. Maya And Chepuri V. Ramana, Synthesis of anisotropic rod-like gold nanostructures in organic media, J. Chem. Sci., 133, - - - (2021), DOI:org/10.1007/s12039-021-01952-z.
Sibadatta Senapati, Shyamsundar Das, Ruchi Dixit, Kumar Vanka And Chepuri V. Ramana*, Synthesis of four diastereomers of notoryne and their 13C NMR chemical shifts analysis, J. Chem. Sci., 133, - - - (2021), DOI:org/10.1007/s12039-021-01929-y.
Pawan S. Dhote, Kishor Pund And Chepuri V. Ramana*, Intermolecular Interception of ?-Oxo Gold Carbenes of Nitroalkyne Cycloisomerization with 1,2-Benzo[d]isoxazole: Synthesis of Functionalized Quinazoline 1-Oxides, J. Org. Chem., 86, 10874 - 10882 (2021), DOI:org/10.1021/acs.joc.1c01221.
Pawan S. Dhote, Swapnil V. Halnor And Chepuri V. Ramana*, Gold?Catalysed Nitroalkyne Cycloisomerization–Synthetic Utility, Chem. Rec., -, - - - (2021), DOI:org/10.1002/tcr.202100111.
Sibadatta Senapati, Nivedya A. Unmesh, Manoj Shet, Iram Ahmad, Nandu Ajikumar And Chepuri V. Ramana*, Unified Approach for the Total Synthesis of Bis-THF C15 Acetogenins: A Chloroenyne from Laurencia majuscula, Laurendecumenyne B and Laurefurenynes A/B, Synthesis., 53, 2903 - 2910 (2021), DOI:10.1055/a-1500-1407.
Pawan S. Dhote And Chepuri V. Ramana*, Interrupting the [Au]-Catalyzed Nitroalkyne Cycloisomerization: Trapping the Putative ?-Oxo Gold Carbene with Benzo[c]isoxazole, Org. Lett., 23, 2632 - 2637 (2021), DOI:org/10.1021/acs.orglett.1c00539.
Pawan S. Dhote, Pitamber Patel, Kumar Vanka And Chepuri V. Ramana*, Total synthesis of the pseudoindoxyl class of natural products, Org. Biomol. Chem., 19, 7970 - 7994 (2021), DOI:org/10.1039/D1OB01285A.
Vipin K. Raj, Pawan S. Dhote, Kumar Vanka And Chepuri V. Ramana*, Gold-Catalyzed Complementary Nitroalkyne Internal Redox Process: A DFT Study, Front. Chem., 9, 689780 (2021), DOI:org/10.3389/fchem.2021.689780.
Ganesh V. More, Pushpa V. Malekar, Rupali G. Kalshetti, Mahesh H. Shinde And Chepuri V. Ramana*, Ru-Catalyzed Asymmetric Transfer Hydrogenation of ?-Acyl Butyrolactone via Dynamic Kinetic Resolution: Asymmetric Synthesis of bis-THF Alcohol Intermediate of Darunavir, Tetrahedron Lett., 66, 152831 - 152835 (2021), DOI:org/10.1016/j.tetlet.2021.152831.
Sibadatta Senapati And Chepuri V. Ramana*, A concise/catalytic approach for the construction of the C14–C28 fragment of eribulin, Org. Biomol. Chem., 19, 4542 - 4550 (2021), DOI:org/10.1039/D1OB00661D.
Milan Kumar Bisai, Tamal Das, Kumar Vanka, Rajesh G. Gonnade And Sakya S. Sen*, Unsymmetrical sp2-sp3 Disilenes, Angew. Chem. Int. Ed., 60, 20706 - 20710 (2021).
Selected as HOT Paper
Rohit Kumar, Milan Kumar Bisai, Shailja Jain, Kumar Vanka* And Sakya S. Sen*, Deoxygenative hydroboration of primary and secondary amides:
A catalyst- free and solvent-free approach, Chem. Commun., 57, 10596 - 10599 (2021).
Pragnya Parmita Samal, Poonam And Sailaja Krishnamurty, Substrate augmented catalytic activity towards NRR: A case study of Li doped Al clusters on defective graphene, Applied Surface Science., 566, 150586 (2021), DOI:https://doi.org/10.1016/j.apsusc.2021.150586.
Shidheshwar B Ankade, Pragnya Parmita Samal, Vineeta Soni, Rajesh B Gonnade, Sailaja Krishnamurty And Benudhar Punji, Ni (II)-Catalyzed Intramolecular C–H/C–H Oxidative Coupling: An Efficient Route to Functionalized Cycloindolones and Indenoindolones, ACS Catalysis., 11, 12384 - 12393 (2021), DOI:https://doi.org/10.1021/acscatal.1c03314.
Thillai Govindaraja Senthamaraikannan, Kaliaperumal Selvaraj And Sailaja Krishnamurty, Role of chemical structure of support in enhancing the catalytic activity of a Single atom catalyst towards NRR. A Computational Study, Frontiers in chemistry., 693, (2021).
Chandrodai Pratap Singh, Pragnya Parmita Samal And Sailaja Kriahnamurty, Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study, Theoretical Chemistry Accounts., 140, 132 (2021), DOI:https://doi.org/10.1007/s00214-021-02829-7.
Sheena Agarwal and Kavita Joshi, Looking Beyond Adsorption Energies to Understand Interactions at Surface Using Machine Learning, Chemrxiv., , (2021), 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
Kambale D.A. Borade B.R. and Kontham R, Bismuth(III)-catalyzed bis-cyclization of propargylic diol-esters: a unified approach for the synthesis of [5,5]- and [6,5]-oxaspirolactones, Org. Biomol. Chem., 19, 6618 - 6622 (2021), DOI:10.1039/D1OB00974E.
Richa Chaudhary and Paresh L. Dhepe, Upgrading lignin-derived monomers over basic supported metal catalysts, Fuel., 306, 121588 - 121588 (2021), DOI:https://doi.org/10.1016/j.fuel.2021.121588.
Anup P. Tathod And P.L. Dhepe, Elucidating the effect of a solid base on the hydrogenation of C5 and C6 sugars over Pt-Sn bimetallic catalyst at room temperature, Carbohydrate Research., 505, 108341 (2021), DOI:https://doi.org/10.1016/j.carres.2021.108341.
Neha Ghosh and Paresh L. Dhepe, HPLC method development for chitin and chitosan valorization chemistry, Carbohydrate Polymer Technologies and Applications., Volume 2, 25 December 2021, 100139, (2021).
Khan, Tufeil; Singh, Dheerendra; Samal, Pragnya; Krishnamurty, Sailaja; Dhepe And Paresh, Mechanistic investigations on catalytic transfer hydrogenation of lignin-derived monomers over Ru catalyst: Theoretical and kinetic studies, ACS Sustainable Chemistry & Engineering., , (2021).
Meema Bhati, Jignesh Dhumal And Kavita Joshi, Lowering the C-H Bond Activation Barrier of Methane Using SAC@Cu(111): A Periodic DFT Investigations, chemrxiv., , (2021), DOI:10.33774/chemrxiv-2021-zfrcn.
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., , (2021).
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.
Sachin Kochrekar, Ajit Kalekar, Shweta Mehta, Pia Damlin, Mikko Salomäki, Sari Granroth, Niko Meltola, Kavita Joshi And Carita Kvarnström, Copolymers of bipyridinium and metal (Zn & Ni) porphyrin derivatives; theoretical insights and electrochemical activity towards CO2, RSC Advances., 11, 19844 - 19855 (2021).
This study reports the electropolymerization of novel keto functionalized octaethyl metal porphyrins (Zn2+ and Ni2+) in the presence of 4,4?-bipyridine (4,4?-bpy) as a bridging nucleophile. The polymer films were characterized by electrochemical, spectroscopic (UV-Vis, XPS, FT-IR and Raman spectroscopy) and imaging (AFM and SEM) techniques. The absorption and electronic spectra confirm the presence of both porphyrin and 4,4?-bipyridine units in the film. The surface morphology reveals homogeneous film deposition with average roughness values of approx. 8 nm. The theoretical studies performed offered insights into the interplay of different metal centres (Zn2+ and Ni2+) and the keto functionality of the porphyrin unit in the formation of copolymer films. The electrochemical interaction of polymer films with CO2 suggests a reversible trap and release of CO2 with low energy barriers for both the polymers.
Rohit Modee, Sheena Agarwal, Ashwini Verma, Kavita Joshi And U. Deva Priyakumar , DART: Deep Learning Enabled Topological Interaction Model for Energy Prediction of Metal Clusters and its Application in Identifying Unique Low Energy Isomers, Phys. Chem. Chem. Phys., , (2021), DOI:DOI https://doi.org/10.1039/D1CP02956H.
Recently, Machine Learning (ML) has proven to yield fast and accurate predictions of chemical properties to accelerate the discovery of novel molecules and materials. The majority of the work is on organic molecules, and much more work needs to be done for inorganic molecules, especially clusters. In the present work, we introduce a simple Topological Atomic Descriptor called TAD, which encodes chemical environment information of each atom in the cluster. TAD is a simple and interpretable descriptor where each value represents the atom count in three shells. We also introduce the DART, Deep Learning Enabled Topological Interaction model, which uses TAD as a feature vector to predict energies of metal clusters, in our case Gallium clusters with size ranging from 31 to 70 atoms. DART model is designed based on the principle that energy is a function of atomic interactions and allows us to model these complex atomic interactions to predict the energy. We further introduce a new dataset called GNC_31-70, which comprises structures and DFT optimized energies of Gallium clusters with sizes ranging from 31 to 70 atoms. We show how DART can be used to accelerate the identification of ground-state structures without geometry optimization. Albeit using topological descriptor, DART achieves MAE of 3.59 kcal/mol (0.15 eV) on testset. We also show that our model can distinguish core and surface atoms in the Ga-70 cluster, which the model has never encountered earlier. Finally, we demonstrate the transferability of DART model by predicting energies for about 6k unseen configurations picked up from Molecular Dynamics (MD) data for three cluster sizes (46, 57, and 60) within seconds. The DART model was able to reduce the load on DFT optimizations while identifying unique low energy structures from MD data.
Farsa Ram, Bipul Biswas, ArunTorris, Guruswamy Kumaraswamy And Kadhiravan Shanmuganathan, Elastic piezoelectric aerogels from isotropic and directionally ice-templated cellulose nanocrystals: comparison of structure and energy harvesting, Cellulose., 28, 6323 - 6337 (2021), DOI:https://doi.org/10.1007/s10570-021-03896-6.
Ashakiran Maibam, Debalina Chakraborty, Krati Joshi And Sailaja Krishnamurty, Exploring edge functionalised blue phosphorene nanoribbons as novel photocatalysts for water splitting, New Journal of Chemistry., 45, 3570-3580 (2021).
Paresh R. Athawale, Vishal Zade, Gamidi Rama Krishna And D. Srinivasa Reddy*, Tuning of ?-Silyl Carbocation Reactivity into Enone Transposition: Application to the Synthesis of Peribysin D, E-Volkendousin, and E-Guggulsterone, Org. Lett., 23, 6642 - 6647 (2021), DOI:10.1021/acs.orglett.1c02173.
M. Vijaykumar And B. Punji, Pd(II)-Catalyzed Chemoselective Acetoxylation of C(sp2)-H and C(sp3)-H Bonds in Tertiary Amides, J. Org. Chem., 86, 8172 - 8181 (2021), DOI:10.1021/acs.joc.1c00629.
T. Rogge, N. Kaplaneris, N. Chatani, J. Kim, S. Chang, B. Punji, L. L. Schafer, D. G. Musaev, J. Wencel-Delord, C. A. Roberts, R. Sarpong, Z. E. Wilson, M. A. Brimble, M. J. Johansson And L. Ackermann, C-H Activation, Nature Rev. Meth. Primers., 1, 43 (2021), DOI:10.1038/s43586-021-00041-2.