Dr. Abhishek Kumar Mishra
- 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.
- RasoulKhaledialidusti, Abhishek Kumar Mishra, AfroozBarnoush, Temperature-dependent properties of magnetic CuFeS2 from first-principles calculations: Structure, mechanics, and thermodynamics,AIP Advances, 9(2019) 065021
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Abhishek Kumar Mishra, and AfroozBarnoush,“Rheological Properties of Super Critical CO2 with CuO: Multi-scale Computational Modeling”, RasoulKhaledialidusti*, Chem. Phys.149, 224702 (2018)
- 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.
- 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,
- Abhishek Kumar Mishra,Conducting polymers: Concepts and Applications-Review Article, Journal of Atomic, Molecular, Condensate and Nano Physics, (2018) 5 (2),159-193.
- 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.
- 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
- 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
- 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
- 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
- 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
- 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
- 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,
- 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
- Abhishek Kumar Mishra, DFT Study of structural, vibrational and electronic properties of polyaniline pernigranilinemodel Compounds, Journal of Computational Science, 10 (2015) 195
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Abhishek kumar Mishra and Poonam Tandon, DFT study and Heat capacity of polyaniline pernigraniline base, Phys. Chem. B , 113 (2009) 9702-9707
- 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
- 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
- Abhishek Kumar Mishra, Poonam Tandon, V D Gupta, Vibrational dynamics of polyaniline pernigraniline base form: A Conducting Polymer, Macromolecular Symposia, 265 (2008) 111-123
- 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
- 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
- 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
- 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 2010 - 2nd Dec. 2010, JNCASR, Jakkur, Bangalore 560064, India.
Abstracts Published & Symposium/Conferences Attended
- Abhishek Kumar Mishra“CO2 Conversion on Copper oxides”, 16th International Conference on Theoretical Aspects of Catalysis”, 19-23 Jun, 2016, Zakopane, Poland.
- 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.
- 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.
- Abhishek Kumar Mishra“CO2 hydrogenation to formic acid on Cu2O(111)”, The International Conference on Carbon Dioxide Utilization (ICCDU), 5-9th Jul, 2015, Singapore.
- 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.
- 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.
- 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
- 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.
- 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.
- 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.
- 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.
- Abhishek Kumar Mishra“Quantum Chemical study of Polyaniline”, Seminar on Frontiers of Spectroscopy (SFS-2008), 10-11, Nov. 2008, University of Lucknow, Lucknow, India.
- Abhishek Kumar Mishra“Density Functional Theory study of Polyaniline”, Humboldt Koolege Meet, 6-9 Nov. 2008, Banaras Hindu University, India.
- 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.
- 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.
- Abhishek Kumar Mishra“Normal modes and their dispersion in Polyaniline”, NSACMS-2007, 11-12 May, 2007, University of Lucknow, Lucknow, India.
- 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,
- Abhishek Kumar MishraSpectroscopic approach to phase transition in Oleic acid”, NSAMLP-2007, 17-19 March, 2007, BHU, Varanasi, India.
- 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.
- 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).
- 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