Publications of the research group

2024

- Exploring the intrinsic catalytic reactivity of various transition-metal ions substituted in CeO2 for cyclohexane oxidation: A correlation between catalytic activities and electronic states of dopants by S. Dandapat, P. Pentyala, L.R.P. Ganamani, P. Bera, S. Sen, A. Bhaskaran, S. Roy, P. Likhar, T. Mandal, P.A. Deshpande, T. Baidya, Journal of Physical Chemistry C.

- Strategies for rational design and applications of transition metal clusters by Swayam P. Misra, Alok Ranjan, Raghav Shrimali and Parag A. Deshpande, Chemical Physics Reviews.

- Density functional theory analysis of the stability of H2O and CO2-derived surface species over low-index Ni facets by Saroj Kumari and Parag A. Deshpande, Applied Surface Science.

2023

- Crystal face effecs in Ni-catalysed biomimetic carbon dioxide hydration by Saroj Kumari and Parag A. Deshpande, Journal of Physical Chemistry C.

- Development and assessment of computational models detailing the influence of extra-framework cations on the local structure, stability and structure-property relationships in geopolymers by Swayam P. Misra and Parag A. Deshpande, Advanced Theory and Simulations.

- Systematic synthesis of pathways for hydrogenation and hydrogenolysis of acetylene over catalytic surfaces by M.C. Padole, S.P. Misra, V.S. Phani Kumar and Parag A. Deshpande, Computer Aided Chemical Engineering.

- Computational analysis of the effect of Gly100Ala mutation on the thermostability of SazCA by S. Kumar, S. Biswas and Parag A. Deshpande, Journal of Biomolecular Structure and Dynamics.

- Oxidation of Aldehydes to Carboxylic Acids over Geopolymer Supported CuO by J. Upadhayay, Swayam P. Misra, S. Irusta, S. Sharma and Parag A. Deshpande, Molecular Catalysis.

- Unravelling and quantifying the biophysical-biochemical descriptors governing protein thermostability by machine learning by S. Kumar, Vinay K. Duggineni, V. Singhania, Swayam P. Misra and Parag A. Deshpande, Advanced Theory and Simulations.

- Enzyme-substrate interactions in orotate-mimetic OPRT inhibitor complexes: A QM/MM analysis by S. Kumar, N.N.S. Rao, K.S.S.V. Prasad Reddy, Manjusha C. Padole and Parag A. Deshpande, Physical Chemistry Chemical Physics.

- Insights into the surface catalysis of CeO2 supported Pdn clusters (n = 3, 4) for the oxidative addition of bromobenzene by K.S.S.V. Prasad Reddy and Parag A. Deshpande, Applied Surface Science.

2022

- DFT + U analysis of the stability of Pdn/CeO2 (n = 3, 4) by K. S. S. V. Prasad Reddy, Parag A. Deshpande, Applied Surface Science.

- A DFT analysis unravelling hydrogen sorption pathways in Laves phase Cu2Cd by Snigdha Dey, Saroj Kumari, Parag A. Deshpande, Applied Surface Science.

- DFT reveals the support effects in Pd nanoclusters over defect-ridden graphene for the oxidative addition of bromobenzene by Molecular Catalysis.

- Machine learning-assisted DFT reveals key descriptors governing the vacancy formation energy in Pd-substituted multicomponent ceria by Phanikumar Pentyala, Vibhuti Singhania, Vinay K. Duggineni, Parag A. Deshpande, Molecular Catalysis.

- Insights into the pathway selectivity during anodic formic acid oxidation over La1−xSrxCoO3 by Phanikumar Pentyala, Parag A. Deshpande, Industrial and Engineering Chemistry Research.

- Efficient proton shuttle makes SazCA an excellent CO2 hydration enzyme by Shashi Kumar, Parag A. Deshpande, Journal of Biomolecular Structure and Dynamics.

- 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 by Pradeep K. Yadav; Saroj Kumari; Uppari Naveena; Parag A. Deshpande; Sudhanshu Sharma, Applied Catalysis A: General.

- Probing the surface active sites of Ce1−xNixO2-δ for catalytic reduction of NO by Reeshma Rameshan, Phanikumar Pentyala, Satyapaul A. Singh, Parag A. Deshpande, Sounak Roy, Journal of Environmental Chemical Engineering.

2021

- Hydrogen storage properties of hexagonal C14 Laves phase Cu2Cd: A DFT study by N. Roy, S. Kumari, Harshit, P. P. Jana, Parag A. Deshpande, Journal of Solid State Chemistry.

- Density functional theory study of the immobilisation and hindered surface migration of Pd3 and Pd4 nanoclusters over defect-ridden graphene: Implications for heterogeneous catalysis by K. S. S. V. Prasad Reddy, Parag A. Deshpande, ACS Applied Nano Materials.

- OH and O mediated interaction of CO2 with Ni(110) surface, and its implications on biomimetic CO2 hydration by S. Kumari, Parag A. Deshpande, Chemical Engineering Science.

- Structural and thermodynamic analysis of factors governing the stability and thermal folding/unfolding of SazCA by Shashi Kumar, Parag A. Deshpande, PLOS ONE.

- Computational analysis of feasibility of methane displacement by carbon dioxide during enhanced gas recovery from calcite-rich shale by Phanikumar Pentyala, Pinak Bhusan Mohapatra, Parag A. Deshpande, Chemical Engineering Science.

- Biomimetic CO2 hydration activity of boronic acids by Manju Verma, V. S. Phani Kumar, Shashi Kumar, Parag A. Deshpande, Physical Chemistry Chemical Physics.

- Biomimetic catalysis of CO2 hydration: A materials perspective by Manju Verma, Gaurav A. Bhaduri, V. S. Phani Kumar, Parag A. Deshpande, Industrial and Engineering Chemistry Research.

- Torsion Induced Topological Deformations in C60 by Manjusha C. Padole, Shivraj B. Kotkar, Parag A. Deshpande, Materials Today Communications.

- Nanocoral CuCo2S4 thiospinels: Oxygen evolution reaction via redox interaction of metal ions by N. Sethulakshmi, S. Nellaiappan, Phanikumar Pentyala, Manu Sharma, Silvia Irusta, Parag A.Deshpande, Sudhanshu Sharma, Electrochimica Acta.

- Synthesis, Crystal Structure, Electronic Structure and Catalytic Properties of Ni3GaSb by N. Roy. Saroj Kumari, R. Sikdar, A. Sharma, Harshit, S. Ghanta, S. Sharma, Parag A. Deshpande, Partha P. Jana, European Journal of Inorganic Chemistry.

- Molecular dynamics simulations identify the regions of compromized thermostability in SazCA by Shashi Kumar, Deepak Seth, Parag A. Deshpande, PROTEINS.

- Mechanistic insights into biomimetic CO2 hydration activity of titania nanoclusters by Manju Verma, Parag A. Deshpande, International Journal of Chemical Kinetics.

2019-20

- On ligand-free palladium cluster catalysed Suzuki-Miyaura reaction, K.S.S.V. Prasad Reddy, Parag A. Deshpande, Physical Chemistry Chemical Physics, 2020, 22, 25021-25031.

- On interaction of arginine, cysteine and guanine with a nano-TiO2 cluster by V. Sai Phani Kumar, Manju Verma, Parag A. Deshpande Computational Biology and Chemistry, 2020, 86, 107236.

- On Stability of hydroxyl groups on substituted titania by V. Sai Phani Kumar, Parag A. Deshpande Physical Chemistry Chemical Physics, 2020, 22, 1250-1257.

- Dry reforming activity due to ionic Ru in La1.99Ru0.01O3: Role of specific carbonates by Bhanu P. Gangwar, Phanikumar Pentyala, Khushbo Tiwari, Krishanu Biswas, Sudhanshu Sharma, Parag A. Deshpande Physical Chemistry Chemical Physics, 2019, 21, 16726-16736.

- CO oxidation over Ce1-xPdxO2-delta takes place via vacancy hopping by P. Phanikumar, Parag A. Deshpande Industrial and Engineering Chemistry Research, 2019, 58, 7964-7972.

- Synergistic effect of metal-nonmetal substitution on oxygen activation in Pd/C- and Pd/N-substituted TiO2 by V. Sai Phani Kumar, Parag A. Deshpande Computational Materials Science, 2019, 162, 349-358.

- Structural and electronic properties of chemically modified fullerenes by M. C. Padole, P. A. Deshpande Molecular Simulation, 2019, 45, 623-635.

- La0.80Sr0.20CoO3 as a noble metal-free catalyst for the direct oxidation of formic acid under zero applied potential by A. Bisht, P. Phanikumar, Parag A. Deshpande, S. Sharma, Electrochemistry Communications, 2019, 99, 1-4.

2017-18

- DFT reveals concentration-dependent cathodic/anodic behaviour of lithiated titania by V. Sai Phani Kumar, Parag A. Deshpande, Materials Research Express, 2018, 5, 096301.

- QM/MM analysis of effect of divalent metal ions on OPRT action by N.N. Subrahmanyeswara Rao, P. A. Deshpande, Computational Biology and Chemistry, 2018, 74, 80-85.

- QM/MM reveals the sequence of substrate binding during OPRT action by N.N. Subrahmanyeswara Rao, P. A. Deshpande, Computational Biology and Chemistry, 2018, 74, 31-38.

- Computational insights into crystal plane dependence of thermal and photoresponse of pure and palladium-substituted titania by V. S. Phani Kumar, Parag A. Deshpande, Computational Materials Science, 2018, 143, 528-541.

- Computational insights into crystal plane dependence of thermal activity of anion (C and N)- substituted titania by Sai Phani Kumar, V., Rahul Arya, Parag. A. Deshpande, Physical Chemistry Chemical Physics, 2017, 19, 31452-31460.

- Highly active tungsten oxide nanoplate electrocatalysts for the hydrogen reaction in acidic and near neutral electrolytes by A. K. Nayak, M. Verma, Y. Sohn, P. A. Deshpande, D. Pradhan, ACS Omega, 2017, 2, 7039-7047.

- Computational insights into biomimetic CO2 hydration activities of (poly)borate ions by M. Verma, P. A. Deshpande, Journal of Physical Chemistry C, 2017, 121, 17197-17206.

- Adsorption of C2 gases over CeO2-based catalysts: Synergism of cationic sites and anionic vacancies by M. C. Padole, B. P. Gangwar, A. Pandey, A. Singhal, S. Sharma, P. A. Deshpande, Physical Chemistry Chemical Physics, 2017, 19, 14148-14159.

- Enhancing performance of single-chambered microbial fuel cell using manganese/palladium and zirconium/palladium composite cathode catalysts by D. A. Jadhav, P. A. Deshpande, M. M. Ghangrekar, Bioresource Technology, 2017, 238, 568-574.

- Mechanistic insights into C-C cross coupling activities of Pd/Ni-doped heterofullerenes by M. C. Padole, P. A. Deshpande, Journal of Physical Organic Chemistry, 2017, e3696.

- Mechanistic insights into biomimetic carbonic anhydrase action catalyzed by doped carbon nanotube and graphene by M. Verma, P. A. Deshpande, Physical Chemistry Chemical Physics, 2017, 19, 8757-8767.

- Halobenzene activation by heterofullerenes: Computational investigation of oxidative addition activity by M. C. Padole, P. A. Deshpande, Journal of Physical Organic Chemistry, 2017, 30, e3628.

- Suzuki-Miyaura coupling reactions using novel metal oxide supported ionic palladium catalysts by G. J. Lichtenegger, M. Maier, M. Hackl, J. Khinast, W. Gossler, T. Griesser, V. S. Phani Kumar, H. W. Woelfler, P. A. Deshpande, Journal of Molecular Catalysis A: Chemical, 2017, 426, 39-51.

2015-16

- Acid−base interactions in halobenzene−ceria systems: Insights into oxidative addition from theory by M. C. Padole, P. A. Deshpande, Journal of Physical Chemistry C, 2016, 120, 25436−25444.

- Computational design of novel heterofullerene-based biomimetic α-carbonic anhydrase analogues by M. Verma, P. A. Deshpande, ChemPhysChem, 2016, 17, 3120.

- Mechanistic insights into CO2 methanation over Ru-substituted CeO2 by S. Sharma, K. B. Sravan Kumar, Y. M. Chandnani, V. S. Phani Kumar, B. P. Gangwar, A. Singhal, P. A. Deshpande, Journal of Physical Chemistry C, 2016, 120, 14101−14112.

- Tailoring surface adsorption and reactivity of fullerene-based compounds: A theoretical probe into C2-gas-fullerene surface interactions by M. C. Padole and P. A. Deshpande, Journal of Physical Chemistry C, 2016, 120, 12654−12665.

- Computational insights into the activity of transition metals for biomimetic CO2 hydration by M. Verma, K. B. Sravan Kumar, P. A. Deshpande, Journal of Physical Chemistry C, 2016, 120, 5577−5584.

- On origin and evolution of carbonic anhydrase isozymes: A phylogenetic analysis from whole-enzyme to active site by S. Banerjee, P. A. Deshpande, Computational Biology and Chemistry, 2016, 61, 121–129.

- Nonlinear-to-linear elastic transition in C60 fullerene by P. A. Deshpande, Computational Materials Science, 2016, 115, 117–119.

- Computational investigation of Cu7 as a model biomimetic CO2 capture catalyst by P. A. Deshpande, Chemical Engineering Science, 2016, 145, 294–298.

- A mechanistic model for uridine 5-monophosphate nucleotide synthesis by N. N. Subrahmanyeswara Rao, P. A. Deshpande, Chemical Engineering Science, 2015, 134, 504–509.

- An organism-independent unified model for activity of orotate phosphoribosyltransferases for orotidine monophosphate synthesis by N. N. Subrahmanyeswara Rao, P. A. Deshpande, Chemical Engineering Science, 2015, 128 109–118.

- On identification of labile oxygen in ceria-based solid solutions: Which oxygen leaves the lattice? by K. B. Sravan Kumar, P. A. Deshpande, Journal of Physical Chemistry C, 2015, 119, 8692−8702.