Faculty Department

Dr. Abhishek Kumar Mishra

Sr. Associate Professor

Academic  Qualifications

Postdoc (Computational Material Science, Materials Modeling & Simulations):
2013-2016 from University College London (UCL), London.
2010-2013 from Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore. 2010 from Texas A&M University, TX, USA;
2009 from Banaras Hindu University, Varanasi.

Ph.D. (Physics) 2009 from University of Lucknow, India.

M.Sc. (Electronics) 2005 from University of Lucknow, India.

B.Sc. (Physics, Computer Applications, Maths) 2003 from University of Lucknow, India.

Career Graph:

  • 07/2020-Till date: Associate Professor, Physics Department, UPES.
  • 07/2016 – 07/2020: Assistant Professor (AP-SG) at Physics Department, UPES, Dehradun.
  • 04/2013 – 07/2016: Senior Postdoc Research Associate (PDRA) at Chemistry Department, University College London (UCL), London, UK.
  • 10/2010 – 04/2013: DST Fast Track Young Scientist at Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore, India.
  • 01/2010 – 06/2010: Postdoc Research Associate at Chemistry Department, Texas A&M University, TX, USA
  • 10/2009 – 12/2009: Postdoc Research Associate at Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore, India.
  • 01/2009 – 06/2009: Postdoc Research Fellow at Physics Department, Banaras Hindu University (BHU), Varanasi, India.
  • 10/2007-01/2009: Lecturer at Physics Department, AMITY University, Noida 
  • 07/2006-06/2007: Guest Lecturer, University of Lucknow, Lucknow

No. Papers published in journals: 52

No. Papers presented in conferences: 50

No. Citations: 1480

Research Expertise:

Materials Modeling and Simulation, Computational research on Condensed Matter and Materials science: First-principles (DFT) based 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.


  • Top Cited Indian Author-American Chemical Society (ACS), Year 2020.
  • Young Scientist Award- Department of Science and Technology (DST), New Delhi, Year 2009.
  • EPSRC, UK postdoctoral fellowship, Year 2013.
  • Robert A. Welch Foundation postdoc Fellowship, Texas A&M University, USA, Year 2010.
  • Gold Medalist-University of Lucknow, for achieving highest marks in BSc examinations, Year 2003.

Research Grants:

  • 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”

International Events Organised:

  • Organised 02 International hands-on Training workshops in collaboration with University of Cambridge International speakers.
  • Visiting Scientist from NTNU, Norway-Dr. Rasoul Khaledulvisiti for 1 month (May 2019-Jun 2019)
  • CERN Principle Scientist-Dr. Archana Sharma visit-16th September 2019;
  • Prof. George Amolo-Technical University of Kenya-2018.

Journal Publications (SCOPUS/ SCI Index):

  • Heterostructure-based devices with enhanced humidity stability for H2 gas sensing applications in breath tests and portable batteries, Lupan O.*, Ababii N., Mishra A.K.*, Bodduluri M.T., Magariu N., Vahl A., Kruger H., Wagner B., Faupel F., Adelung R., de Leeuw N.H., Hansen S.*, Sensors and Actuators, A: Physical, 329. 112804, 2021, 10.1016/j.sna.2021.112804 , Impact Factor= 3.407
  • Improved Long‐Term Stability and Reduced Humidity Effect in Gas Sensing: SiO2 Ultra‐Thin Layered ZnO Columnar Films, V Postica, O Lupan,  A Gapeeva,  L Hansen, R Khaledialidusti, Abhishek Kumar Mishra,  J Drewes, H Kersten, F Faupel,  Rainer Adelung, Sandra Hansen, Advanced Materials Technologies, 18 March 2021, https://doi.org/10.1002/admt.202001137; Impact Factor= 7.848
  • Raman Microspectroscopic and Quantum Chemical Investigations of Neuroleptic Drugs interactions with Dipalmitoylphosphatidylcholine (DPPC) Lipid, S Mishra, Abhishek K Mishra*, Vibrational Spectroscopy, 114, 2021, 103242, https://doi.org/10.1016/j.vibspec.2021.103242 , Impact Factor =2.507
  • Comparison of Thermal Annealing versus Hydrothermal Treatment Effects on the Detection Performances of ZnO Nanowires, Oleg Lupan*, Nicolae Magariu, Rasoul Khaledialidusti*, Abhishek Kumar Mishra*, Sandra Hansen, Helge Krüger, Vasile Postica, Helge Heinrich, Bruno Viana, Luis Katsuya Ono, Beatriz Roldan Cuenya, Lee Chow, Rainer Adelung*, and Thierry Pauporté, ACS Appl. Mater. Interfaces 2021, 13, 8, 10537–10552, Impact Factor = 9.229
  • Selective SO2 Detection at Low Concentration by Ca Substituted LaFeO3 Chemiresistive Gas Sensor: A Comparative Study of LaFeO3 Pellet vs Thin Film,C Aranthadya,T Jangid, KGupta, Abhishek Kumar Mishra*, S.D.Kaushik, V.Siruguri, G. M Rao, G V. Shanbhag, N.G.Sundaram*, Sensors and Actuators B: Chemical, 329, 15, 2021, 129211, Impact Factor: 7.460; https://doi.org/10.1016/j.snb.2020.129211
  • Highly fluorescent water-soluble PTCA incorporated silver nano-cluster for sensing of dopamine, T Goswami, A. Bheemaraju, A. Kataria, A.Nag, K. Sravani, S. Mishra, Abhishek K.Mishra*, Materials Chemistry and Physics, 2021, 259, 124086, https://doi.org/10.1016/j.matchemphys.2020.;  Impact Factor: 4.094
  • Selection criteria for spintronic materials: Role of spin dependent band-width narrowing/broadening, Dua, P., Parmar, K.P.S., Mishra, A.K., Chauhan, A., Kuchhal, P. Journal of Physics and Chemistry of Solids, 2021, 149, 109786, Impact Factor = 3.995
  • “Effects of Chlorpromazine drug on DPPC: Density functional theory study”, Soni Mishra and Abhishek Kumar Mishra*, International Journal of Environmental and Analytical Chemistry 101, 1773 (2021) , doi.org/10.1080/03067319.2019.1686497; Impact Factor= 1.763,
  • “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, 101, 1894 (2021), Impact Factor 1.763,
  • “A single CuO/Cu2O/Cu micro-wire covered by a nano-wire network as gas sensor for the detection of battery hazards", Lupan Oleg; Ababii, Nicolai; Mishra, Abhishek Kumar*; Gronenberg, Ole ; Vahl, Alexander; Schürmann, Ulrich; Duppel, Viola; Krüger, Helge; Chow, Lee; Kienle, Lorenz; Faupel, Franz; Adelung, Rainer; de Leeuw, Nora; Hansen, Sandra, ACS Applied Materials & Interfaces, ACS Appl. Mater. Interfaces 2020, 12, 37, 42248–42263, https://doi.org/10.1021/acsami.0c09879 , Impact Factor= 9.229, Cite Score = 13.6
  • “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, RSC Adv., 2020,10, 30127-30138, Impact Factor =3.36, Cite Score= 6.5
  • “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= 9.229, Cite Score = 13.6
  • " Atomic defects in monolayer ordered double transition metals carbide (Mo2TiC2Tx) MXene and CO2 Activation”, Rasoul Khaledialidusti, Abhishek Kumar Mishra  and Afrooz Barnoush , J. Mater. Chem. C, 2020,8, 4771-4779, Impact Factor = 7.393, Cite Score = 10.9
  • Computational Modelling of Structural, Electronic, Optical and Vibrational Properties of PVK/C60 Nanoheterostructure Interfaces,   V W. Elloh, Abu Yaya, Abhishek Kumar Mishra, G Gebreyesus, K Kan-Dapaah, E. K. Kyeh Abavare,  B. O-Agyeman,  Biointerface Research in Applied Chemistry 11(3):10864 - 10884. 10.33263/BRIAC113.1086410884
  • “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, Cite Score = 4.897
  • A theoretical study of the structural and electronic properties of poly (9-vinylcarbazole) interacting with small diameter single-walled carbon nanotubes, V. W. Elloh, V. A. Apalangya, K. K Dapaah, G. Gebreyesus, Abhishek K. Mishra, E. Nyankson, B. O. Agyeman and A. Yaya, International Journal of Computational Materials Science and Engineering, 09, No. 02, 2050009 (2020); https://doi.org/10.1142/S2047684120500098
  • “Temperature-dependent properties of magnetic CuFeS2 from first-principles calculations: Structure, mechanics, and thermodynamics” ,Rasoul Khaledialidusti, Abhishek Kumar Mishra*, Afrooz Barnoush, AIP Advances, 9, 065021 (2019); https://doi.org/10.1063/1.5084308, Impact Factor = 1.548, Cite Score = 2.6
  • “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), 4, 2019 , pp. 2699-2707.
  • “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= 3.512, Cite Score = 2.7
  • “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= 2.518, Cite Score = 3.4
  • “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 = 4.650, Cite Score = 7.6
  • “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= 3.510, Cite Score = 3.510
  • “Tuning of adsorption energies of CO2 and CH4 in borocarbonitrides BxCyNz: A first-principles study”, 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= 2.518, Cite Score = 3.4
  • “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 =   3.488, Cite Score = 5.2
  • “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*, ChemistrySelect-Wiley (2018) 3, 10892– 10899 IF= 2.109, Cite Score=2.6
  • “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 = 5.165, Cite Score = 7.9
  • “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 = 18.81 (Highlighted at Cover Page), Cite Score = 22.0
  • “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, Impact Factor= 9.22, Cite Score = 13.6
  • “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, Cite Score = 11.8

Before Joining UPES:

  • “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=3.488, Cite Score = 5.2
  • “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= 13.08, Cite Score= 19.6.
  • “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 = 7.132 , Cite Score = 8.2, 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 = 12.73
  • “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 = 4.126
  • “DFT Study of structural, vibrational and electronic properties of polyaniline pernigraniline model  Compounds”, Abhishek Kumar Mishra*, Journal of Computational Science, 10, 195 (2015),  IF = 3.976
  • “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 = 4.076
  • "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 = 12.73, Cite Score = 17.1
  • "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 = 13.28, Cite Score =  15.7
  • 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=4.43, Cite Score = 6.9.
  • "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 = 8.928, Cite Score = 12.5
  • "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 = 3.498, Cite Score = 4.1
  • “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 = 2.233, Cite Score = 4.3
  • “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 = 2.991, Cite Score = 5.2
  • “ DFT study and Heat capacity of polyaniline pernigraniline base”,  Abhishek kumar Mishra* and Poonam Tandon, J. Phys. Chem. B , 113, 9702-9707 (2009), IF = 2.991, Cite Score = 5.2
  • “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 = 2.826, Cite Score = 4.8
  • “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 = 1.263, Cite Score = 2.0
  • “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 = 1.504, Cite Score = 2.1
  • “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 = 2.826, Cite Score = 4.8
  • “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, Cite Score = 0.9
  • “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.

Conference Presentations:

Top 5 Symposium/Conferences Attended:

  • “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.

Professional Membership & Reviewer Activities:

  • Affiliate Member, Royal Society of Chemistry, London, UK.
  • American Chemical Society (ACS) Member
  • Indian Physics Association – Life Member (IPA)
  • Reviewer for Journal of Physical Chemistry (ACS), Journal of Materials Chemistry (RSC), Dalton Transactions (RSC), Solid State Communications (Elsevier), Desalination and Water Treatment (DWT), Spectrochemica Acta (Elsevier), Colloids and Surfaces B: Biointerfaces(Elsevier), Physica E, etc.

Student Internship/ Ph.D. Guidance:

  • 2 students (Ms. T. K. Priyanka from B.Sc and Ms, Arjita Chaturvedi from Btech.) to University of Cambridge-Year 2019; 1 Student (Mr. Parth Thakkar from Mtech Chemical ) to Shell Global Research, Bangalore,

Student Guidance: Ph.D.- Mr. Elloh W. Van-Co-Guide-Awarded in year 2022.