Dr. Abhishek Kumar Mishra
B.Sc. University of Lucknow
M.Sc. University of Lucknow
Area of Specialization:
Materials Modeling and Simulations, Computational research on condensed matter and materials science: First-principles based theoretical modelling and simulations of materials for Gas sensing, Designing Novel Catalysts for CO2 conversion to chemicals and fuels; 2-D Nano-materials for electroincs, Ferroelectric materials and Conducting Polymers simulations.
Research & Publications:
1. “Two-Dimensional graphene-HfS2 van der Waals heterostructure as electrode material for Alkali-ion batteries”, . Kingori, Gladys; Ouma, Cecil; Mishra, Abhishek Kumar; Amolo, George; Wambua, Nicholas, Just Accepted Article in RSC Advances, 2020, Impact Factor =3.119
2. “Pd-Functionalized ZnO:Eu Columnar Films for Room-Temperature Hydrogen Gas Sensing: A Combined Experimental and Computational Approach” Cristian Lupan*, Rasoul Khaledialidusti, Abhishek Kumar Mishra*, Vasile Postica, Maik-Ivo Terasa, Nicolae Magariu, Thierry Pauporté*, Bruno Viana, Jonas Drewes, Alexander Vahl, Franz Faupel, and Rainer Adelung*, ACS Appl. Mater. Interfaces 2020, 12, 22, 24951–24964, Impact Factor= 8.758
3. " Atomic defects in monolayer ordered double transition metals carbide (Mo2TiC2Tx) MXene and CO2 Activation”, Rasoul Khaledialidusti, Abhishek Kumar Mishra and Afrooz Barnoush , Journal of Material Chemistry C, 2020, Accepted Manuscript, https://doi.org/10.1039/C9TC06046D; Impact Factor = 6.641
4. “Structural and Electronic properties of PVK/C60 Nanoheterostructure interfaces- A DFT Approach”, V.W. Elloh, Abhishek K. Mishra, D. Dodoo-Arhin, Eric K.K. Abavare, G. Gebreyesus, E. Nyankson, J.K. Efavi, B. Onwona-Agyeman, A. Yaya, Surfaces and Interfaces , 20, 100556, 2020, Impact Factor=3.724
5. “Temperature-dependent properties of magnetic CuFeS2 from first-principles calculations: Structure, mechanics, and thermodynamics” ,Rasoul Khaledialidusti, Abhishek Kumar Mishra*, Afrooz Barnoush
a. AIP Advances, 9, 065021 (2019); https://doi.org/10.1063/1.5084308, Impact Factor = 2.58
6. “CO2 Adsorption and Activation on the (110) Chalcopyrite Surfaces: A
Dispersion-Corrected DFT+U Study”, Rasoul Khaledialidusti, Abhishek Kumar Mishra*, Afrooz Barnoush, ACS Omega 2019, 4, 14, 15935-15946, Impact Factor= 2.258
7. “Phonon stability, electronic structure results, mechanical and thermodynamic properties of RbSbO3 and CsSbO3 perovskite oxides: Ab initio investigation”, S A Darr, R Sharma, A K Mishra, J Molecular Modelling and Graphics (2019), 90, 120-127, Impact Factor= 1.885
8. “Structure, electronic, magnetic and optical properties of cubic Hf 1-x (TM) x O 2 (X 0, 0.25, TM Mn, Fe, Co, Ni): A first principle investigation”, Sharma, R. and Dar, S.A. and Mishra, A.K*, Journal of Alloys and Compounds, (2019) 791, 983-993 , Impact Factor = 3.779
9. “New 2D Materials:Carbon-Gallium Nitride and Boron-Gallium Nitride-Materials Design through Density Functional Theory”, Elloh, Van; Yaya, Abu; Hagoss, Garu; Dua, Piyush; Abhishek Kumar Mishra*, ACS Omega (2019), 4, 1722−1728, Impact Factor= 2.258
10. “Effects of Chlorpromazine drug on DPPC: Density functional theory study”, Soni Mishra and Abhishek Kumar Mishra*, International Journal of Environmental and Analytical Chemistry (2019), Article in Pre, doi.org/10.1080/03067319.2019.1686497; Impact Factor= 1.267
11. “Plastic waste management and current scenario in India: A Review”, Sanket Padgelwar, A Nandan and Abhishek Kumar Mishra*; International Journal of Environmental and Analytical Chemistry (2019), Accepted Article, DOI: 10.1080/03067319.2019.1686496; Impact Factor 1.267
12. “Tuning of adsorption energies of CO2 and CH4 in borocarbonitrides BxCyNz: A first-principles study”
a. Abhishek Kumar Mishra* and Soni Mishra*, J Molecular Modeling and Graphics, 93, 2019, 107446, https://doi.org/10.1016/j.jmgm.2019.107446; Impact Factor 1.667
13. “First-principles calculations on structure and electronic properties of α-zirconium hydrogen phosphate”, Elloh W Van, Soni Mishra, A Yaya, Abhishek Kumar Mishra, MRS Advances, (2019), https://doi.org/10.1557/adv.2019.309
14. “Rheological Properties of Super Critical CO2 with CuO: Multi-scale Computational Modeling”, Rasoul Khaledialidusti*, Abhishek Kumar Mishra*, and Afrooz Barnoush, J. Chem. Phys. 149, 224702 (2018); Impact Factor = 2.895.
15. “Facile synthesis of Ag-TiO2 hybrid nanocluster: A comprehensive experimental and computational insight into the role of surface ligands on enhanced visible light photocatalysis”, T Gowswami*, M Reddy, Abhishek K Mishra*, Chemistry Select-Wiley (2018) 3, 10892– 10899 IF= 1.505.
16. “Bi4TaO8Cl NanoPhotocatalyst: Influence of Local, Average, and Band Structure”, S S. M. Bhat, D Swain, M Feygenson, J C. Neuefeind, A K. Mishra, Janardhan L. Hodala, C. Narayana,Shanbhag, and Nalini G. Sundaram, Inorg. Chem., (2017), 56 (10), pp 5525–5536, , IF = 4.857.
17. “ Conducting polymers: Concepts and Applications-Review Article, Abhishek Kumar Mishra*, Journal of Atomic, Molecular, Condensate and Nano Physics, (2018) 5 (2),159-193.
18. Density Functional Theory (DFT) Study of Structural and Electronic Properties of Crystalline 2,3-benzanthracene, Elloh V., Yaya A. Mishra Abhishek Kumar, International Journal of Science Engineering and Mathematics, 4, 2018, page 7.
19. “Multifunctional Materials: A Case Study of the Effects of Metal Doping on ZnO Tetrapods with Bismuth and Tin Oxides”, O. Lupan, V. Postica, A. K. Mishra, Nora H. de Leeuw, J. F. C. Carreira, J. Rodrigues, N. Ben Sedrine, M. R. Correia, T. Monteiro,V. Cretu,I. Tighineanu, D. Smazna, Y. K. Mishra, R. Adelung, Advanced Functional Materials, (2017) 27, 1604676-15, IF = 16.721 (Highlighted at Cover Page)
20. “Hybridization of Zinc Oxide Tetrapods for Selective Gas Sensing Applications”, O. Lupan*, V. Postica, J. Gröttrup, A. K. Mishra, N. H. de Leeuw*, J. F. C. Carreira, J. Rodrigues, N. Ben Sedrine, M. R. Correia, T. Monteiro* , V. Cretu, I. Tiginyanu, D. Smazna, Y. K. Mishra , and R. Adelung, ACS-Applied Material Interface, (2017) 9 (4), 4084–4099, 2017, IF=8.758
21. “Enhanced UV and ethanol vapour sensing of the single 3-D ZnO tetrapod alloyed with Fe2O3 nanoparticles”, Oleg Lupan, Vasile Postica, Jorit Gr¨ottrup, Abhishek K.Mishra, N. H.de Leeuw, Rainer Adelung, Sensors and Actuators B: Chemical, (2017) 245, 2017, 448–461, IF= 7.10.
22. “Density Functional Theory Study of the Adsorption Behaviour of CO2 on Cu2O Surfaces”, Abhishek Kumar Mishra*, A. Roldan and N. H. de Leeuw, J. Chem. Phys. 145, 044709-13 (2016), IF= 2.895.
23. “A combined EXAFS, XRD, DRIFTS and DFT study of nano copper-based catalysts for CO2 hydrogenation” , Kalyani Gupta, Marco Bersani, Abhishek Kumar Mishra, S.F. Rebecca Taylor, Husn-Ubayda Islam, Nathan H. Hollingsworth, Christopher Hardacre, Nora H. de Leeuw, Jawwad A. Darr, ACS Catal., 6, 5823 -5833 (2016), IF= 9.307.
24. “Mechanistic insights into the Cu(I) Oxide-catalyzed conversion of CO2 to fuels and chemicals: A DFT Approach” Abhishek Kumar Mishra*, and Nora H. de Leeuw, Journal of CO2 Utilization (2016), 15, 96-106, IF = 5.503 , Most downloaded article in Jan-Jul 2016.
25. “Synthesis, characterization and DFT studies of zinc-doped copper oxide nanocrystals for gas sensing applications”, V. Cretu, V. Postica, A. K. Mishra*, M. Hoppe, I. Tiginyanu, Y. K. Mishra, L. Chow, Nora H. De Leeuw, R. Adelung, and O. Lupan, J. Mater. Chem. A, (2016) 4, 6527-6539, IF = 9.931
26. “CuO Surfaces and CO2 activation : A dispersion corrected DFT+U study”, Abhishek Kumar Mishra*, Alberto Roldan, and Nora H. de Leeuw*, J. Phys. Chem. C, 120 (4), 2198 (2016), IF = 4.772
27. “DFT Study of structural, vibrational and electronic properties of polyaniline pernigraniline model Compounds”, Abhishek Kumar Mishra*, Journal of Computational Science, 10, 195 (2015), IF = 1.078.
28. “Competing Cation-Anion Interactions and Noncentrosymmetry in Metal Oxide-Fluorides: A First-Principles Theoretical Study”, Abhishek Kumar Mishra*, M R Marvel, Kenneth Poeppelmeier and Umesh V. Waghmare, Crystl. Growth Des., 14, 131-139 (2014), IF = 4.425
29. "Borocarbonitrides, BxCyNz", N kumar, K Moses, K. Pramoda, S N. Shirodkar, Abhishek Kumar Mishra, Umesh V. Waghmare, A. Sundaresan and C. N. R. Rao*, J. Mater. Chem. A, 1, 5806-5821 (2013), IF = 8.262
30. "Graphene: A Reusable Substrate for Unprecedented Adsorption of Pesticides", S. M. Maliyekkal, T. S. Sreeprasad, D. Krishnan, S. Kouser, Abhishek Kumar Mishra, Umesh V. Waghmare and T. Pradeep*, Small, 9, 273-283 (2013). IF = 8.315
31. Dielectric and Piezoelectric Responses of Nylon-7: A First-principles Study", S. A Adjokatse, Abhishek Kumar Mishra* and Umesh V Waghmare, Polymer, 53, 2751-2757 (2012). IF=3.586.
32. "Remarkable Uptake of CO2 and CH4 by Graphene-Like Borocarbonitrides, BxCyNz", N Kumar, K. S. Subrahmanyam, P Chaturbedy, K Raidongia, A Govindaraj, K P. S. S. Hembram, A K. Mishra, U V. Waghmare, C. N. R. Rao*, ChemSusChem, 4(11), 1662-1670 (2011), IF = 7.657
33. "Synthetic approaches to borocarbonitrides, BCxN (x=1–2)", N Kumar, K Raidongia, Abhishek K. Mishra, U V. Waghmare, A. Sundaresan, C.N.R. Rao*, Journal of Solid State Chemistry, 184 (11), 2902-2908 (2011), IF = 2.265
34. “A convenient synthesis of partially reduced benzophenanthrenes, its ketals and ketones”, R Pratap, R Raghunanden, Abhishek Kumar Mishra, P R Maulik, V P Gupta, V J Ram*, Tetrahedron, 66, 7, 1458-1464 (2010), IF = 2.645
35. “A comparative Ab-initio and DFT study of Polyaniline Leucoemeraldine base and its oligomers”, Abhishek Kumar Mishra* and Poonam Tandon, J. Phys. Chem. B, 113, 14629-14639 (2009). IF = 3.302
36. “ DFT study and Heat capacity of polyaniline pernigraniline base”, Abhishek kumar Mishra* and Poonam Tandon, J. Phys. Chem. B , 113, 9702-9707 (2009), IF = 3.302
37. “Phonon Dispersion and heat capacity in Microbial Poly (epsilon-L-lysine) (M-epsilon-PL)”, M Singh, Abhishek Kumar Mishra, Poonam Tandon*, V D Gupta, Polymer Journal, Japan, 40, 503-512, (2008), IF = 2.170
38. “Anharmonic Vibrational Properties of Chlorocarbonyl Ketene Conformers Using Second-order Perturbation Theory”, V P Gupta* and Abhishek Kumar Mishra, Acta Chem. Slov., 55, 190 (2008). IF = 0.81
39. “Vibrational dynamics of polyaniline pernigraniline base form: A Conducting Polymer”, Abhishek Kumar Mishra*, Poonam Tandon, V D Gupta, Macromolecular Symposia, 265, 111-123 (2008). IF = 0.913
40. “Vibrational dynamics and heat capacity in polydichlorophosphazene (PDCP)”,M Singh, Abhishek Kumar Mishra, P Tandon*, V D Gupta, Journal of Macromol. Sci.Part B: Phys. 46, 899 (2007). IF = 0.619
41. “Normal Modes and their Dispersion in α Form of Nylon-6(αNY6)”, S K Shukla, N Kumar, Abhishek Kumar Mishra, Poonam Tandon*, V D Gupta, Polymer Journal, Japan, 39, 359-368 (2007), IF = 1.653
42. “Vibrational dynamics and heat capacity of Polyglycine II”, Abhishek Kumar Mishra, M Singh, Poonam Tandon*, V D Gupta, Indian Journal of Biochem. and Biophys. 44, 240 (2007). IF = 0.871