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:
- Publications (International-SCI) “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
- “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
- " 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
- “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
- “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
- “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
- “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
- “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
- “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
- “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
- “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
- “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
- “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
- “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.
- “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.
- “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.
- “ Conducting polymers: Concepts and Applications-Review Article, Abhishek Kumar Mishra*, Journal of Atomic, Molecular, Condensate and Nano Physics, (2018) 5 (2),159-193.
- 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.
- “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)
- “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
- “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.
- “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.
- “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.
- “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.
- “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
- “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
- “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.
- “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
- "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
- "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.
- "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
- "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
- “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
- “ 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
- “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
- “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
- “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
- “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
- “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
- “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
- “Vibrational Spectra of (CaF2)n (n= 1-6) Clusters”, International Seminar on Green Chemistry: Synthesis, Processing & Devices, 06-07 April, 2017, V.K.S University, Ara, India.
- “Cu2O surfaces induced conversion of CO2 to formic acid”, INDO-UK Newton workshop on “Rational Design of Catalysts”, 4-6 Nov. 2016 at IIT Madras.
- “CO2 Conversion on Copper oxides”, 16th International Conference on Theoretical Aspects of Catalysis”, 19-23 Jun, 2016, Zakopane, Poland.
- “First-principles insight into catalytic conversion of CO2 to fuels and Chemicals on copper(I) oxide”, Faraday Discussion-Designing Heterogeneous Catalysis, 04-06 April, 2016, London.
- “Mechanistic insights into the Cu(I) Oxide-catalyzed conversion of CO2 to fuels and chemicals: A DF T+U Approach”, Abhishek Kumar Mishra and Nora de Leeuw, TYC 10th Anniversary Symposium, 17-19 Feb. 2016, London, UK.
- “CO2 hydrogenation to formic acid on Cu2O(111)”, The International Conference on Carbon Dioxide Utilization (ICCDU), 5-9th Jul, 2015, Singapore.
- “CO2 Adsorption and Conversion to Fuels on Copper Oxides: A DFT(D)+U Study”, "The 4th International Conference (CDAMOP 2015)", 11-14 March, 2015 at New Delhi, India.
- “Cu2O surface reconstruction and CO2 adsorption: A DFT(D)+U Study”, A K Mishra*, A Roldan, N. H. de Leeuw, 15th International Conference on Theoretical Aspects of Catalysis (ICTAC - 15), 30 Jun-04Jul, 2014 at UCL, London.
- “CO2 adsorption and conversion on copper (I) oxide surfaces: A first-principles theoretical study”,Abhishek Kumar Mishra, Alberto Roldan and Nora H. de Leeuw, Professor C. N. R. Rao 80th Birthday Conference, 23-24 June, 2014 at Chemistry Centre, Burlington House, RSC, London
- "First-principles analysis of Dielectric and Piezoelectric properties of Nylon-7" ,Winter School on Chemistry and Physics of Materials, , December 5-10, 2011 at ICMS, JNCASR Bangalore.
- "Structural and vibrational analysis of polyaniline pernigraniline base and emeraldine base model compounds by density functional methods", November 9-11, 2011 at Soft Matter Workshop, Raman Research Institute, Bangalore, India.
- "Thirty three years of Conducting polymers : Present status and Future Challenges", Polychar 19 World Forum on Advanced Materials, March 20-24, 2011 Kathmandu, Nepal.
- "Dielectric and Piezoelectric Responses of Nylon-7: A First-principles Study", Winter School on Chemistry and Physics of Materials, December 6-10, 2010 at ICMS, JNCASR Bangalore.
- “Quantum Chemical study of Polyaniline”, Seminar on Frontiers of Spectroscopy (SFS-2008), 10-11, Nov. 2008, University of Lucknow, Lucknow, India.
- “Density Functional Theory study of Polyaniline”, Humboldt Koolege Meet, 6-9 Nov. 2008, Banaras Hindu University, India.
- “DFT study of Lecuremeraldine base form Polyaniline- a model compound approach”, Polychar-16 World forum of advanced materials, 17-21 , March, 2008, Lucknow University, India.
- “Vibrational dynamics of polyaniline pernigraniline base form: A Conducting Polymer” , 17th European Symposium on Polymer Spectroscopy, 9-12 Sep,2007, Seggaburg Leibnitz, Austria.
- “Normal modes and their dispersion in Polyaniline”, NSACMS-2007, 11-12 May, 2007, University of Lucknow, Lucknow, India.
- “Ab Initio and DFT study of Polyaniline: Model compounds approach: Part I” NSACMS-2007,11-12 May, 2007, University of Lucknow, Lucknow, India.
- Spectroscopic approach to phase transition in Oleic acid”, NSAMLP-2007, 17-19 March, 2007, BHU, Varanasi, India.
- “Spectroscopic Characterization of Polyaniline Pernigraniline Base :A Complete Dynamical and Thermodynamical Study”, First Asian Spectroscopy Conference & Asian Biospectroscopy, Conference, (ASC-2007), 29th Jan- 2nd Feburary, IISC Bangalore, India.
- “Vibrational Dynamics of Polyglycine II”, Proc. Materials Research Soc. India, Annual general meeting, February 13-15, 2006, Lucknow, India.
- School on Numerical Methods for Materials Science Related to Renewable Energy Applications, 26 - 30 November 2012, ICTP, Trieste.
- "HoW exciting!” Hands-on Workshop on Excitations in Solid 2012, 2-8 August 2012 at Humboldt Universitat, Berlin, Germany.
- JNCASR-UCL Workshop on Multiscale modeling and simulations of materials, January 11-13, 2011 at JNCASR, Jakkur, Bangalore 560064, India.
- Winter School on Chemistry and Physics of Materials, December 5-10, 2011 at ICMS, JNCASR, Jakkur, Bangalore 560064, India.
- Soft Matter Workshop, November 9-11, 2011 at Raman Research Institute, Bangalore, India.
- JNCASR-UCL Workshop on Multiscale modeling and simulations of materials, 11th January 2011 - 13th January 2011 at JNCASR, Jakkur, Bangalore 560064, India.
- Winter School on Chemistry and Physics of Materials, December 6-10, 2010 at ICMS, JNCASR, Jakkur, Bangalore 560064, India.
- JNCASR/SISSA/IBM School on First Principles Simulations, 29th Nov. 2010 - 2nd Dec. 2010, JNCASR, Jakkur, Bangalore 560064, India.