Dr. Abhishek Kumar Mishra

Dr. Abhishek Kumar Mishra

Assistant Professor - Selection Grade

B.Sc, University of Lucknow

M.Sc., University of Lucknow
 
Ph.D., University of Lucknow, 
 
Postdoc. University College London (2013-2016), JNCASR Bangalore (2010-2013), Texas A&M University )

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:-

International Journals-
 
“Rheological Properties of Super Critical CO2 with CuO: Multi-scale Computational Modeling”, Rasoul Khaledialidusti*, Abhishek Kumar Mishra*, and Afrooz Barnoush, Journal of Chemical Physics (AIP), 2018 , Just Accepted Article, IF = 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, Just Accepted Article, IF= 1.505.
 
“Conducting polymers: Concepts and Applications-Review Article,  Abhishek Kumar Mishra*, Journal of Atomic, Molecular, Condensate and Nano Physics, 5 (2),159-193, 2018
 
“Ab Initio Investigation of Layered Zirconium Hydrogen Phosphate Structure”, V. W. Elloh, A. Yaya and A. K. Mishra, Journal of Atomic, Molecular, Condensate and Nano Physics, 5 (3), 2018-Accepted Article
 
“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
 
“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, 06, 2017, DOI: 10.1002/adfm.201604676, IF = 13.325 (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, 9 (4), 4084–4099, 2017, IF=8.097
 
 “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, 245, 2017, 448–461 DOI: 10.1016/j.snb.2017.01.107, 2017, IF= 5.667
 
“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 (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, 4, 6527-6539 (2016), IF = 8.262
 
“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
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
 
 “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 = 1.653
 
“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
 
International Conferences-
 
“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 NewDelhi, 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.
 
Schools & Workshops Attended 
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.