Dr. Abhishek Kumar Mishra

Associate Professor

Academic Qualifications

  • BSc. (2003, University of Lucknow, Lucknow)
  • M.Sc. (2005, University of Lucknow, Lucknow).
  • Ph.D. (Computational Physics, 2009, University of Lucknow, Lucknow), 
  • Postdoc (University College London, London (2013-2016), Texas A&M University, TX, USA (2010), Banaras Hindu University, Varanasi, 2009)

 

Area of Specialization:

Material Modeling and Simulation, Density Functional Theory based Simulations, Vibrational Spectroscopy.Computational Chemistry, Materials chemistry, 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 useful chemicals and fuels; 2-D Nano-materials- Graphene and BN alloys, Oxides, Ferroelectric and Conducting Polymers simulations.

 

Publications:

  1. RasoulKhaledialidusti, Abhishek Kumar Mishra, AfroozBarnoush, Temperature-dependent properties of magnetic CuFeS2 from first-principles calculations: Structure, mechanics, and thermodynamics,AIP Advances, 9(2019) 065021
  2. RasoulKhaledialidusti, Abhishek Kumar Mishra, AfroozBarnoush, CO2 Adsorption and Activation on the (110) Chalcopyrite Surfaces: ADispersion-Corrected DFT+U Study, ACS Omega, 4(2019) 15935-15946
  3. S A Darr, R Sharma, A K Mishra, Phonon stability, electronic structure results, mechanical and thermodynamic properties of RbSbO3 and CsSbO3 perovskite oxides: Ab initio investigation, J Molecular Modelling and Graphics, 90 (2019) 120-127
  4. Sharma, S.A. Dar, and A.K Mishra,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, , Journal of Alloys and Compounds, 791 (2019) 983-993
  5. Elloh, Van; Yaya, Abu; Hagoss, Garu; Dua, Piyush; Abhishek Kumar Mishra,New 2D Materials:Carbon-Gallium Nitride and Boron-Gallium Nitride-Materials Design through Density Functional Theory, ACS Omega 4 (2019) 1722−1728
  6. Soni Mishra and Abhishek Kumar Mishra, Effects of Chlorpromazine drug on DPPC: Density functional theory study”, International Journal of Environmental and Analytical Chemistry, Article in Press (2019), doi: 10.1080/03067319.2019.1686497
  7. SanketPadgelwar, A Nandan and Abhishek Kumar Mishra, Plastic waste management and current scenario in India: A Review”, International Journal of Environmental and Analytical Chemistry, Accepted Article (2019), DOI:  10.1080/03067319.2019.1686496
  8. Abhishek Kumar Mishra and Soni Mishra, Tuning of adsorption energies of CO2 and CH4 in borocarbonitridesBxCyNz: A first-principles study”J Molecular Modeling and Graphics, 93 (2019) 107446
  9. Elloh W Van, Soni Mishra, A Yaya, Abhishek Kumar Mishra,First-principles calculations on structure and electronic properties of α-zirconium hydrogen phosphate,MRS Advances, (2019),doi: 10.1557/adv.2019.309
  10. Abhishek Kumar Mishra, and AfroozBarnoush,Rheological Properties of Super Critical CO2 with CuO: Multi-scale Computational Modeling”, RasoulKhaledialidusti*, Chem. Phys.149, 224702 (2018)
  11. T Gowswami, M Reddy, Abhishek K Mishra, Facile synthesis of Ag-TiO2 hybrid nanocluster: A comprehensive experimental and computational insight into the role of surface ligands on enhanced visible light photocatalysis”, Chemistry Select-Wiley (2018), 10892– 10899.
  12. S S. M. Bhat, D Swain, M Feygenson, J C. Neuefeind, A K. Mishra, Janardhan L. Hodala, C. Narayana,Shanbhag, and Nalini G. Sundaram, Bi4TaO8Cl NanoPhotocatalyst: Influence of Local, Average, and Band Structure, Chem., (2017), 56 (10), pp 5525–5536,
  13. Abhishek Kumar Mishra,Conducting polymers: Concepts and Applications-Review Article, Journal of Atomic, Molecular, Condensate and Nano Physics, (2018) 5 (2),159-193.
  14. Elloh V., Yaya A. Mishra Abhishek Kumar, Density Functional Theory (DFT) Study of Structural and Electronic Properties of Crystalline 2,3-benzanthracene, International Journal of Science Engineering and Mathematics, 4 (2018) page 7.
  15. 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,Multifunctional Materials: A Case Study of the Effects of Metal Doping on ZnOTetrapods with Bismuth and Tin Oxides, Advanced Functional Materials, 27 (2017) 1604676-15
  16. 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, Hybridization of Zinc Oxide Tetrapods for Selective Gas Sensing Applications ACS-Applied Material Interface,9 (2017)4084–4099
  17. Oleg Lupan, VasilePostica, JoritGr¨ottrup, Abhishek K.Mishra, H.de Leeuw, Rainer Adelung, Enhanced UV and ethanol vapour sensing of the single 3-D ZnO tetrapod alloyed with Fe2O3 nanoparticles, Sensors and Actuators B: Chemical, 245 (2017) 448–461
  18. Abhishek Kumar Mishra, Roldanand N. H. de Leeuw, Density Functional Theory Study of the Adsorption Behaviour of CO2 on Cu2O Surfaces, J. Chem. Phys.145 (2016) 044709-13 
  19. 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, A combined EXAFS, XRD, DRIFTS and DFT study of nano copper-based catalysts for CO2 hydrogenation, ACS Catal., 6, (2016) 5823 -5833
  20. Abhishek Kumar Mishra, and Nora H. de Leeuw, Mechanistic insights into the Cu(I) Oxide-catalyzed conversion of CO2  to fuels and chemicals: A DFT Approach, Journal of CO2 Utilization 15 (2016) 96-106
  21. Cretu, V. Postica, A. K. Mishra, M. Hoppe, I. Tiginyanu, Y. K. Mishra, L. Chow,  Nora H. De Leeuw, R. Adelung, and O. Lupan, Synthesis, characterization and DFT studies of zinc-doped copper oxide nanocrystals for gas sensing applications,  J. Mater. Chem. A, 4 (2016) 6527-6539,
  22. Abhishek Kumar Mishra, Alberto Roldan, and Nora H. de Leeuw, CuO Surfaces and CO2 activation : A dispersion corrected DFT+U study, Phys. Chem. C,120 (2016) 2198
  23. Abhishek Kumar Mishra, DFT Study of structural, vibrational and electronic properties of polyaniline pernigranilinemodel Compounds, Journal of Computational Science, 10 (2015) 195
  24. Abhishek Kumar Mishra, M R Marvel, Kenneth Poeppelmeier and Umesh V. Waghmare, Competing Cation-Anion Interactions and Noncentrosymmetry in Metal Oxide-Fluorides: A First-Principles Theoretical Study, Growth Des., 14 (2014) 131-139
  25. N kumar, K Moses, K. Pramoda, S N. Shirodkar, Abhishek Kumar Mishra, Umesh V. Waghmare, A. Sundaresan and C. N. R. Rao, Borocarbonitrides, BxCyNz, Mater. Chem. A, 1 (2013) 5806-5821
  26. M. Maliyekkal, T. S. Sreeprasad, D. Krishnan, S. Kouser, Abhishek Kumar Mishra, Umesh V. Waghmare and T. Pradeep*, Graphene: A Reusable Substrate for Unprecedented Adsorption of Pesticides, Small, 9 (2013) 273-283
  27. A Adjokatse, Abhishek Kumar Mishra and Umesh V Waghmare, Dielectric and Piezoelectric Responses of Nylon-7: A First-principles Study, S. Polymer, 53 (2012) 2751-2757
  28. N Kumar, K. S. Subrahmanyam, P Chaturbedy, K Raidongia, A Govindaraj, K P. S. S. Hembram,  A K. Mishra, U V. Waghmare,  N. R. Rao,  Remarkable Uptake of CO2 and CH4 by Graphene-Like Borocarbonitrides, BxCyNz,ChemSusChem, 4 (2011) 1662-1670
  29. N Kumar, K Raidongia,Abhishek Mishra, U V. Waghmare, A. Sundaresan, C.N.R. Rao, Synthetic approaches to borocarbonitrides, BCxN (x=1–2), Journal of Solid State Chemistry, 184 (2011)2902-2908
  30. R Pratap, R Raghunanden, Abhishek Kumar Mishra, P R Maulik, V P Gupta, V J Ram*, A convenient synthesis of partially reduced benzophenanthrenes, its ketals and ketones, Tetrahedron, 66 (2010) 1458-1464
  31. Abhishek Kumar Mishra and Poonam Tandon, A comparative Ab-initio and DFT study of Polyaniline Leucoemeraldine base and its oligomers, J. Phys. Chem. B, 113(2009)14629-14639
  32. Abhishek kumar Mishra and Poonam Tandon, DFT study and Heat capacity of polyaniline pernigraniline base, Phys. Chem. B , 113 (2009) 9702-9707
  33. M Singh, Abhishek Kumar Mishra, Poonam Tandon*, V D Gupta, Phonon Dispersion and heat capacity in Microbial Poly (epsilon-L-lysine) (M-epsilon-PL), Polymer Journal,Japan, 40 (2008) 503-512
  34. V P Gupta and Abhishek Kumar Mishra, Anharmonic Vibrational Properties of Chlorocarbonyl Ketene Conformers Using Second-order Perturbation Theory, Acta Chem. Slov. 55 (2008) 190
  35. Abhishek Kumar Mishra, Poonam Tandon, V D Gupta, Vibrational dynamics of polyaniline pernigraniline base form: A Conducting Polymer, Macromolecular Symposia, 265 (2008) 111-123
  36. M Singh, Abhishek Kumar Mishra, P Tandon*, V D Gupta, Vibrational dynamics and heat capacity in polydichlorophosphazene (PDCP), Journal of Macromol. Sci.Part B: Phys.46 (2007) 899
  37. S K Shukla, N Kumar, Abhishek Kumar Mishra, Poonam Tandon*, V D Gupta“Normal Modes and their Dispersion in α Form of Nylon-6(αNY6), Polymer Journal, Japan, 39 (2007) 359-368
  38. Abhishek Kumar Mishra, M Singh, Poonam Tandon, V D Gupta, Vibrational dynamics and heat capacity of Polyglycine II, Indian Journal of Biochem.andBiophys.44 (2007) 240

 

Professional Membership & Reviewer Activities

 

  • Affiliate Member, Royal Society of Chemistry, London, UK.
  • Reviewer for Journal of Physical Chemistry (ACS), Journal of Materials Chemistry (RSC), Dalton Transactions (RSC), Solid State Communications (Elsevier), Desalination and Water Treatment (DWT), SpectrochemicaActa (Elsevier), Colloids and Surfaces B: Biointerfaces(Elsevier), Physica E, etc.

 

Schools & Workshops Attended

  1. School on Numerical Methods for Materials Science Related to Renewable Energy Applications, 26 - 30 November 2012, ICTP, Trieste.‏
  2. "HoW exciting!” Hands-on Workshop on Excitations in Solid 2012, 2-8 August 2012 at Humboldt Universitat, Berlin, Germany.
  3. JNCASR-UCL Workshop on Multiscale modeling and simulations of materials, January 11-13, 2011 at JNCASR, Jakkur, Bangalore 560064, India.
  4. Winter School on Chemistry and Physics of Materials, December 5-10, 2011 at ICMS, JNCASR, Jakkur, Bangalore 560064, India.
  5. Soft Matter Workshop, November 9-11, 2011 at Raman Research Institute, Bangalore, India.
  6. JNCASR-UCL Workshop on Multiscale modeling and simulations of materials, 11th January 2011 - 13th January 2011 at JNCASR, Jakkur, Bangalore 560064, India.
  7. Winter School on Chemistry and Physics of Materials, December 6-10, 2010 at ICMS, JNCASR, Jakkur, Bangalore 560064, India.
  8. JNCASR/SISSA/IBM School on First Principles Simulations, 29th 2010 - 2nd Dec. 2010, JNCASR, Jakkur, Bangalore 560064, India.

Abstracts Published & Symposium/Conferences Attended

  1. Abhishek Kumar Mishra“CO2 Conversion on Copper oxides”, 16th International Conference on Theoretical Aspects of Catalysis”, 19-23 Jun, 2016, Zakopane, Poland.
  2. Abhishek Kumar Mishra“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.
  3. Abhishek Kumar Mishra and Nora de Leeuw“Mechanistic insights into the Cu(I) Oxide-catalyzed conversion of CO2  to fuels and chemicals: A DF T+U Approach”, , TYC 10th Anniversary Symposium, 17-19 Feb. 2016, London, UK.
  4. Abhishek Kumar Mishra“CO2 hydrogenation to formic acid on Cu2O(111)”, The International Conference on Carbon Dioxide Utilization (ICCDU), 5-9th Jul, 2015, Singapore.
  5. Abhishek Kumar Mishra“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.
  6. A K Mishra, A Roldan, N. H. de Leeuw“Cu2O surface reconstruction and CO2 adsorption: A DFT(D)+U Study”, , 15thInternational Conference on Theoretical Aspects of Catalysis (ICTAC - 15), 30 Jun-04Jul, 2014 at UCL, London.
  7. Abhishek Kumar Mishra, Alberto Roldan and Nora H. de Leeuw, Professor C. N. R. Rao “CO2 adsorption and conversion on copper (I) oxide surfaces: A first-principles theoretical study”,80th Birthday Conference, 23-24 June, 2014 at Chemistry Centre, Burlington House, RSC, London
  8. Abhishek Kumar Mishra, "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.
  9. Abhishek Kumar Mishra, "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.
  10. Abhishek Kumar Mishra "Thirty three years of Conducting polymers : Present status and Future Challenges", Polychar 19 World Forum on Advanced Materials, March 20-24, 2011 Kathmandu, Nepal.
  11. Abhishek Kumar Mishra "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.
  12. Abhishek Kumar Mishra“Quantum Chemical study of Polyaniline”, Seminar on Frontiers of Spectroscopy (SFS-2008), 10-11, Nov. 2008, University of Lucknow, Lucknow, India.
  13. Abhishek Kumar Mishra“Density Functional Theory study of Polyaniline”, Humboldt Koolege Meet, 6-9 Nov. 2008, Banaras Hindu University, India.
  14. Abhishek Kumar Mishra“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.
  15. Abhishek Kumar Mishra“Vibrational dynamics of polyaniline pernigraniline base form : A Conducting Polymer” , 17th European Symposium on Polymer Spectroscopy, 9-12 Sep,2007, Seggaburg Leibnitz, Austria.
  16. Abhishek Kumar Mishra“Normal modes and their dispersion in Polyaniline”, NSACMS-2007, 11-12 May, 2007, University of Lucknow, Lucknow, India.
  17. Abhishek Kumar Mishra“Ab Initio and DFT study of Polyaniline: Model compounds approach: Part I” NSACMS-2007,11-12 May, 2007, University of Lucknow, Lucknow,
  18. Abhishek Kumar MishraSpectroscopic approach to phase transition in Oleic acid”, NSAMLP-2007, 17-19 March, 2007, BHU, Varanasi, India.
  19. Abhishek Kumar Mishra“Spectroscopic Characterization of Polyaniline PernigranilineBase :A Complete Dynamical and  Thermodynamical  Study”,  First Asian Spectroscopy Conference & Asian Biospectroscopy, Conference, (ASC-2007), 29th Jan- 2ndFeburary, IISC Bangalore, India.
  20. Abhishek Kumar Mishra“Vibrational Dynamics of Polyglycine II”, Materials Research Soc. India,Annual general meeting, February 13-15, 2006, Lucknow, India.

 

Research Grants, Awards, Fellowships

  • CV Raman Indo-African Research Grant, 2018 by FICCI-DST, New Delhi (University of Ghana, Ghana), “Designing vdw-hetrostructures for nano electronics applications”.
  • CV Raman Indo-African Research Grant, 2017 by FICCI-DST, New Delhi (Technical University of Kenya, Kenya), “2d carbon based hetrostructures”.
  • Startup Grant, UPES, Dehradun SEED Grant -2016-17, “Novel Catalysts: CO2 Capture and Conversion”- 5 Lakhs.
  • DST Fast Track Grant -2010-2013 (19.1 Lakhs) project “Study of conformation and conformational dynamics of some conducting polymers in their neutral and doped forms using vibrational spectroscopy and quantum chemical methods” .
  • Guest Scientist at Condensed Matter and Statistical Physics Section of International Centre of Theoretical Physics (ICTP), Italy from 15/11/2012 to 14/12/2012.
  • Postdoctrate Research Fellowship from Robert A. Welch Foundation, USA in Texas A&M University, TX, USA (2010).
  • Postdoc Research Associate Fellowship from DST, New Delhi in Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore (2009).
  • Postdoc Research Associate Fellowship from DST, New Delhi in Banaras Hindu University, Varanasi (2009).
  • Senior Research Fellowship from CSIR, New Delhi in University of Lucknow (2006-2007).
  • Certificate of Merit from Lucknow Christian College, Lucknow for Securing Ist position in Lucknow University Examination of B.Sc. (2002-2003).

 

Research Guidance

  • Elloh W. Van-Ph.D.(Co-PI) –on-going, Thesis Topic- “ DFT investigations of weak interactions in Carbon Nano-Systems.
  • Parth Thakkar-M.Tech. [UPES, Dehradun]- Thesis Guided-Co-PI- Investigation of Molybdenum Disulphide morphology as refinery Catalysts using Molecular Modeling Techniques