Chemical Engineering

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Journal
• Insights into the surface catalysis of CeO2 supported Pdn clusters (n = 3, 4) for the oxidative addition of bromobenzene Prasad Reddy K.S.S.V., Deshpande P.A. By Applied Surface Science 614 - (2023)
• Computational analysis of the effect of Gly100Ala mutation on the thermostability of SazCA Kumar S., Biswas S., Deshpande P.A. By Journal of Biomolecular Structure and Dynamics - (2023)
• Unravelling and Quantifying the Biophysical Biochemical Descriptors Governing Protein Thermostability by Machine Learning Kumar S., Duggineni V.K., Singhania V., Misra S.P., Deshpande P.A. By Advanced Theory and Simulations 6 - (2023)
• Oxidation of aldehydes to carboxylic acids over geopolymer supported CuO Upadhyay J., Misra S.P., Irusta S., Sharma S., Deshpande P.A. By Molecular Catalysis 536 - (2023)
• Machine learning-assisted DFT reveals key descriptors governing the vacancy formation energy in Pd-substituted multicomponent ceria Pentyala P., Singhania V., Duggineni V.K., Deshpande P.A. By Molecular Catalysis 522 - (2022)
• A DFT analysis unravelling hydrogen sorption pathways in Laves phase Cu2Cd Dey S., Kumari S., Deshpande P.A. By Applied Surface Science 605 - (2022)
• Insights into the substitutional chemistry of La1 xSrxCo1 yMyO3 (M = Pd, Ru, Rh, and Pt) probed by in situ DRIFTS and DFT analysis of CO oxidation Yadav P.K., Kumari S., Naveena U., Deshpande P.A., Sharma S. By Applied Catalysis A: General 643 - (2022)
• DFT reveals the support effects in Pd nanoclusters over defect-ridden graphene for the oxidative addition of bromobenzene Prasad Reddy K.S.S.V., Deshpande P.A. By Molecular Catalysis 521 - (2022)
• DFT + U analysis of the stability of Pdn/CeO2 (n=3,4) Reddy K.S.S.V.P., Deshpande P.A. By Applied Surface Science 589 - (2022)
• Probing the surface active sites of Ce1-xNixO2- for catalytic reduction of NO Rameshan R., Pentyala P., Singh S.A., Deshpande P.A., Roy S. By Journal of Environmental Chemical Engineering 10 - (2022)
• Nanocoral CuCo2S4 thiospinels: Oxygen evolution reaction via redox interaction of metal ions Sethulakshmi N., Nellaiappan S., Pentyala P., Sharma M., Irusta S., Deshpande P.A., Sharma S. By Electrochimica Acta 370 - (2021)
• Computational analysis of feasibility of methane displacement by carbon dioxide during enhanced gas recovery from calcite-rich shale Pentyala P., Mohapatra P.B., Deshpande P.A. By Chemical Engineering Science 239 - (2021)
• Structural and thermodynamic analysis of factors governing the stability and thermal folding/unfolding of SazCA Kumar S., Deshpande P.A. By PLoS ONE 16 - (2021)
• Hydrogen storage properties of hexagonal C14 Laves phase Cu2Cd: A DFT study Roy N., Kumari S., Harshit, Jana P.P., Deshpande P.A. By Journal of Solid State Chemistry 304 - (2021)
• Synthesis, Crystal Structure, Electronic Structure, and Catalytic Properties of Ni3GaSb Roy N., Kumari S., Sikdar R., Sharma A., Harshit, Ghanta S., Sharma S., Deshpande P.A., Jana P.P. By European Journal of Inorganic Chemistry - (2021)
• Mechanistic insights into biomimetic CO2 hydration activity of titania nanoclusters Verma M., Deshpande P.A. By International Journal of Chemical Kinetics 53 265-273 (2021)
• OH and O mediated interaction of CO2 with Ni(1 1 0) surface, and its implications on biomimetic CO2 hydration Kumari S., Deshpande P.A. By Chemical Engineering Science 246 - (2021)
• Density Functional Theory Study of the Immobilization and Hindered Surface Migration of Pd3and Pd4Nanoclusters over Defect-Ridden Graphene: Implications for Heterogeneous Catalysis Reddy K.S., Deshpande P.A. By ACS Applied Nano Materials 4 9068-9079 (2021)
• OH and O mediated interaction of CO2 with Ni(110) surface, and its implications on biomimetic CO2 hydration Kumari S., Deshpande P. A. By Chemical Engineering Science - (2021)
• Biomimetic Catalysis of CO2Hydration: A Materials Perspective Verma M., Bhaduri G.A., Phani Kumar V.S., Deshpande P.A. By Industrial and Engineering Chemistry Research 60 4777-4793 (2021)
• Biomimetic CO2hydration activity of boronic acids Verma M., Sai Phani Kumar V., Kumar S., Deshpande P.A. By Physical Chemistry Chemical Physics 23 9561-9570 (2021)
• Insights into Pathway Selectivity during Anodic Formic Acid Oxidation over La1-xSrx CoO3 Pentyala P., Deshpande P.A. By Industrial and Engineering Chemistry Research - (2021)
• Molecular dynamics simulations identify the regions of compromised thermostability in SazCA Kumar S., Seth D., Deshpande P.A. By Proteins: Structure, Function and Bioinformatics 89 375-388 (2021)
• Torsion induced topological deformations in C60 Padole M.C., Kotkar S.B., Deshpande P.A. By Materials Today Communications 27 - (2021)
• On interaction of arginine, cysteine and guanine with a nano-TiO2 cluster Sai Phani Kumar V., Verma M., Deshpande P.A. By Computational Biology and Chemistry 86 - (2020)
• On the ligand-free palladium cluster catalysed Suzuki-Miyaura reaction Prasad Reddy K.S.S.V., Deshpande P.A. By Physical Chemistry Chemical Physics 22 25021-25031 (2020)
• On the stability of hydroxyl groups on substituted titania Sai Phani Kumar V., Deshpande P.A. By Physical Chemistry Chemical Physics 22 1250-1257 (2020)
• CO oxidation over Ce1-xPdxO2-delta takes place via vacancy hopping Pentyala P., Deshpande P. A. By Industrial and Engineering Chemistry Research - (2019)
• CO Oxidation over Ce1-xPdxO2-δ Takes Place via Vacancy Hopping Pentyala P., Deshpande P.A. By Industrial and Engineering Chemistry Research 58 7964-7972 (2019)
• La0.80Sr0.20CoO3 as a noble-metal-free catalyst for the direct oxidation of formic acid under zero applied potential Bisht A., Pentyala P., Deshpande P.A., Sharma S. By Electrochemistry Communications 99 1-4 (2019)
• La0.80Sr0.20CoO3 as a Noble Metal-Free Catalyst for the Direct Oxidation of Formic Acid under zero Applied Potential Bisht A., Pentyala P. , Deshpande P. A., Sharma S. By Electrochemistry Communications - (2019)
• Structural and electronic properties of chemically modified fullerenes Padole M.C., Deshpande P.A. By Molecular Simulation 45 623-635 (2019)
• Structural and Electronic Properties of Chemically Modified Fullerenes Padole M. C., Deshpande P. A. By Molecular Simulation - (2019)
• Synergistic effect of metal-nonmetal substitution on oxygen activation in Pd/C- and Pd/N-substituted TiO 2 Sai Phani Kumar V., Deshpande P.A. By Computational Materials Science 162 349-358 (2019)
• Synergistic Effect of Metal-Nonmetal Substitution on Oxygen Activation in Pd/C- and Pd/N-substituted TiO2 Phani Kumar V., Deshpande P. A. By Computational Materials Science - (2019)
• Dry reforming activity due to ionic Ru in La1.99Ru0.01O3: Role of specific carbonates Gangwar B. P., Pentyala P. , Tiwari K. , Biswas K. , Sharma S. , Deshpande P. A. By Physical Chemistry Chemical Physics - (2019)
• Dry reforming activity due to ionic Ru in La1.99Ru0.01O3: The role of specific carbonates Gangwar B.P., Pentyala P., Tiwari K., Biswas K., Sharma S., Deshpande P.A. By Physical Chemistry Chemical Physics 21 16726-16736 (2019)
• DFT reveals concentration-dependent cathodic/anodic behaviour of lithiated titania Phani Kumar V., Deshpande P. A. By Materials Research Express - (2018)
• DFT reveals concentration-dependent cathodic/anodic behaviour of lithiated titania Kumar V.S.P., Deshpande P.A. By Materials Research Express 5 - (2018)
• Computational insights into crystal plane dependence of thermal and photoresponse of pure and palladium-substituted titania Phani Kumar V. S., Deshpande P. A. By Computational Materials Science - (2018)
• Computational insights into crystal plane dependence of thermal and photoresponse of pure and palladium-substituted titania Sai Phani Kumar V., Deshpande P.A. By Computational Materials Science 143 528-541 (2018)
• QM/MM analysis of effect of divalent metal ions on OPRT action Deshpande P. A., Subrahmanyeswara Rao N. N. By Computational Biology and Chemistry - (2018)
• QM/MM analysis of effect of divalent metal ions on OPRT action Subrahmanyeswara Rao N.N., Deshpande P.A. By Computational Biology and Chemistry 74 80-85 (2018)
• QM/MM reveals the sequence of substrate binding during OPRT action Subrahmanyeswara Rao N.N., Deshpande P.A. By Computational Biology and Chemistry 74 31-38 (2018)
• QM/MM reveals the sequence of substrate binding during OPRT action Subrahmanyeswara Rao N. N., Deshpande P. A. By Computational Biology and Chemistry - (2018)
• Computational Insights into Biomimetic CO2 Hydration Activities of (Poly)borate Ions Verma M., Deshpande P. A. By Journal of Physical Chemistry C - (2017)
• Computational Insights into Crystal Plane Dependence of Thermal Activity of Anion (C and N)- Substituted Titania Phani Kumar V., Arya R. , Deshpande P. A. By Physical Chemisty Chemical Physics - (2017)
• Suzuki-Miyaura coupling reactions using novel metal oxide supported ionic palladium catalysts Lichtenegger G. J., Maier M. , Hackl M. , Khinast J. G., Gossler W. , Griesser T. , Phani Kumar V. S., Gruber-woelfler H. , Deshpande P. A. By Journal of Molecular Catalysis A: Chemical - (2017)
• Halobenzene activation by heterofullerenes: Computational investigation of oxidative addition activity Padole M. C., Deshpande P. A. By Journal of Physical Organic Chemistry - (2017)
• Highly Active Tungsten Oxide Nanoplate Electrocatalyst for Hydrogen Evolution Reaction in Acidic and Near Neutral Electrolytes Nayak A. K., Verma M. , Sohn Y. , Deshpande P. A., Pradhan D. By ACS Omega - (2017)
• Enhancing performance of single-chambered microbial fuel cell using manganese/palladium and zirconium/palladium composite cathode catalysts Ghangrekar M. M., Deshpande P. A., Jadhav D. A. By Bioresource Technology - (2017)
• Mechanistic insights into biomimetic carbonic anhydrase action catalyzed by doped carbon nanotube and graphene Verma M., Deshpande P. A. By Physical Chemistry Chemical Physics - (2017)
• Mechanistic insights into biomimetic carbonic anhydrase action catalyzed by doped carbon nanotube and graphene Verma M., Deshpande P. A. By Physical Chemistry Chemical Physics - (2017)
• Mechanistic insights into C-C cross coupling activities of Pd/Ni-doped heterofullerenes Padole M. C., Deshpande P. A. By Journal of Physical Organic Chemistry - (2017)
• Adsorption of C2 gases over CeO2-based catalysts: Synergism of cationic sites and anionic vacancies Padole M., Gangwar B. P., Pandey A. , Singhal A. , Sharma S. , Deshpande P. A. By Physical Chemistry Chemical Physics - (2017)
• On origin and evolution of carbonic anhydrase isozymes: A phylogenetic analysis from whole-enzyme to active site Banerjee S and Deshpande PA By Comp. Biol. Chem. - (2016)
• Tailoring surface adsorption and reactivity of fullerene- based compounds: A theoretical probe into C2-gas-fullerene surface interactions Padole M. C., Deshpande P. A. By Journal of Physical Chemistry C - (2016)
• Computational design of new heterofullerene-based biomimetic carbonic anhydrase analogues Verma M., Deshpande P. A. By ChemPhysChem - (2016)
• Computational insights into the activity of transition metals for biomimetic CO2 hydration Verma M, Sravan Kumar KB and Deshpande PA By J. Phys. Chem. C - (2016)
• Computational investigation of Cu7 as a model biomimetic CO2 capture catalyst Deshpande PA By Chem. Eng. Sci. - (2016)
• Acid-base interactions in halobenzene-Ceria systems: Insights into oxidative addition from theory Padole M. C., Deshpande P. A. By Journal of Physical Chemistry C - (2016)
• Nonlinear-to-linear elastic transition in C60 fullerene Deshpande PA By Comp. Mater. Sci. - (2016)
• A mechanistic model for uridine 5-monophosphate nucleotide synthesis Rao NNS and Deshpande PA By Chem. Eng. Sci. - (2015)
• On identification of labile oxygen in ceria-based solid solutions: Which oxygen leaves the lattice? Sravan Kumar KB and Deshpande PA By J. Phys. Chem. C - (2015)
• An organism-independent unified model for activity of orotate phosphoribosyltransferases for orotidine monophosphate synthesis Rao NNS and Deshpande PA By Chem. Eng. Sci. - (2015)

Principal Investigator

• Investigation of Suzuki- Miyaura reaction catalyzed by ionic Pd immobilized in inorganic oxide matrix
• In silico mechanistic investigations of de novo synthesis of mycobacterium tuberculosis DNA.
• Analysis of doped oxide catalysts for pharmaceutical reactions
• Experimental and theoretical investigations of polymerization-grade ethylene synthesis
• In silico structural and functional investigations of isozymes of carbonic anhydrase family
• Development of Nanoporous Geopolymeric Catalysts for Industrially Relevant Liquid-Phase Reactions

Co-Principal Investigator

• Particle Engineering by Model Based Control of Ultrasound Assisted Crystallization Processes for Organic Chemicals & Pharmaceuticals