Brijesh Kumar Mishra

Assistant professor



  • Ph.D. (Indian Institute of Technology Kanpur)

Dr. Brijesh Kumar Mishra is an Assistant Professor of Chemistry. He holds M.Sc. (int.) and PhD from the Indian Institute of Technology Kanpur, Kanpur, India. Subsequently, he spent three years as a post-doc at the Swiss Federal Institute of Technology Lausanne, (EPFL), Switzerland in the environmental chemistry lab, and two years at Umeå University, Umeå, Sweden in the drug-design lab. His broad area of research has been in Quantum Chemistry: electronic structure calculations. He has extensively investigated weak interactions (pi-pi, CH-pi, cation-pi) in hetero-aromatic dimers and trimers and in protein-ligand systems.  He also showed how coaxial nanotubes can have potential applications in nano-scale springs, gears, bearings and ratchet wheels. He has more than 25 publications in international and national journals.

Research Interests

  • Quantum Chemistry, Electronic structure calculations, Weak Interactions (pi-pi, CH-pi, cation-pi) in hetero-aromatic dimers and trimers and in Protein-ligand Systems, Interaction between coaxial nanotubes, Predicting reaction mechanism, Vibrational spectra for encapsulated systems

Selected Publications

  1. π – π Interaction in Pyridine
    Brijesh Kumar Mishra and N. Sathyamurthy (J. Phys. Chem. 109, 6, 2005)
  2. Stacking Interaction in Pyrazine Dimer
    Brijesh Kumar Mishra and N. Sathyamurthy (J. Theo. Compt. Chem. 5, 609, 2006)
  3. β-Phenyl Quenching of Triplet Excited Ketones: How Critical Is the Geometry for Deactivation?
    S. Samanta, Brijesh Kumar Mishra, T. C. S. Pace, N. Sathyamurthy, C. Bohne, and J. N. Moorthy (J. Org. Chem., 71, 4453, 2006)
  4. Van der Waals complexes of small molecules with benzenoid rings: Influence of multipole moments on their mutual orientation
    Brijesh Kumar Mishra and N. Sathyamurthy (J. Phys. Chem. A, 111, 2139, 2007)
  5. Quantum Chemical Investigation of the reactions of O(3P2) with certain hydrocarbon radicals
    A. Gupta, R. P. Singh, V. B. Singh, Brijesh Kumar Mishra and N. Sathyamurthy (J. Chem. Sci. 119, 457, 2007)
  6. Cation-π interaction - To Stack or To Spread
    Brijesh Kumar Mishra, Vivek Kumar Bajpai, V. Ramanathan, Shridhar R. Gadre, N. Sathyamurthy (Molecular Physics, 106, 1557, 2008)
  7. Stacking and Spreading in N-Heterocyclic Aromatic Dimers and Trimers
    Brijesh Kumar Mishra, Samuel Arey, N. Sathyamurthy (J. Phys. Chem. A, 114, 9606, 2010)
  8. Germanium Encaged Fullerene-Synthesis, Extraction, Theoretical Calculation and Their Possible Application
    Debmalya Roy, B. Shastri, C. N. Ramachandran, Brijesh Kumar Mishra, K. Mukhopadhyay, N. Sathyamurthy, K. U. Bhasker Rao, page 151, Nova publishers, New York, 2012
  9. Density Functional Studies of Endosulfan and its Interaction with Glycine and GABA
    C. N. Ramachandran, Brijesh Kumar Mishra, Ashwani K. Tiwari (J. Chem. Sci. 124, 203, 2012)
  10. “Gold Standard” Coupled Cluster Study of Acetylene Pentamers and Hexamers via Molecular Tailoring Approach
    Anuja P. Rahalkar, Brijesh Kumar Mishra, V. Ramanathan and Shirdhar R. Gadre (Theoretical Chemistry Accounts 130, 491, 2011)
  11. Tuning the C–H...π Interaction by Different Substitutions in Benzene–Acetylene Complexes
    Brijesh Kumar Mishra, S. Karthikeyan, and V. Ramanathan (J. Chem. Theor. Comput. 8, 1935, 2012)
  12. CH-π and π - π Interactions in Benzene-Acetylene Clusters: an Accurate Interaction Energy Prediction
    Moumita Majumder, Brijesh Kumar Mishra, N. Sathyamurthy (Chem. Phys. Lett., 59, 557, 2013)
  13. On the use of electronic descriptors for QSAR modeling of PCDD/Fs and dioxin-like PCBs
    M. Larsson, Brijesh Kumar Mishra, M. Tysklind, A. Linusson and P.L. Andersson (SAR and QSAR in Environmental Research, Vol. 24, 727, 2013)
  14. Influence of the substituents on the CH... π Interaction: Benzene-Methane Complex
    S. Karthikeyan, V. Ramanathan, and Brijesh Kumar Mishra, (J. Phys. Chem. A, 2013, 117, 6687)
  15. Density functional theoretic studies of host–guest interaction in gas hydrates
    Pradeep Kumar, Brijesh Kumar Mishra, N. Sathyamurthy (Computational and Theoretical Chemistry 1029, 26–32, 2014)
  16. Stabilization of the C20 cage by encapsulation of H+ and He2+ ions
    R. P. S. Abhijith Kumar, Sagarika Dev, Brijesh Kumar Mishra and N. Sathyamurthy (Current Science 2014, 106, 1255-1259)
  17. C–H···π Interactions and the Nature of the Donor Carbon Atom
    Brijesh Kumar Mishra, Milind M. Deshmukh, V. Ramanathan (Journal of Organic Chemistry, 2014, 79, 8599-8606)
  18. Interaction of rare gas dimers in the confines of a carbon nanotube
    Pradeep Kumar, C.N. Ramachandran, Brijesh Kumar Mishra, N. Sathyamurthy (Chemical Physics Letters 2015, 618, 42)
  19. Molecular mechanism of NDMA formation from N,N-dimethylsulfamide during ozonation: quantum chemical insights into a bromide-catalyzed pathway
    Daniela Trogolo, Brijesh Kumar Mishra, Michele Heeb, Urs von Gunten, J. Samuel Arey (Environ. Sci. Technol. 2015, 49, 4163)
  20. The influence of sugar–phosphate backbone on the stacking interaction in B-DNA helix formation
    S Mittal, Brijesh Kumar Mishra, N Sathyamurthy (Current Science, 1126-1131, 2015)

  21. The nature of activated non-classical hydrogen bonds: a case study on acetylcholinesterase- ligand complexes
    Lotta Berg, Brijesh Kumar Mishra, C. David Andersson, Fredrik Ekstrçm, Anna Linusson (Chem. Eur. J. 2016, 22, 1-11; this article was featured as a cover page of the issue) 
  22. Computational Chemistry Investigation of the Bromide-Catalyzed Formation of NDMA From N, N-Dimethylsulfamide During Ozonation                         D Trogolo, Brijesh Kumar Mishra, MB Heeb, U Von Gunten, JS Arey (Disinfection By-products in Drinking Water 352, 262, 2015)

  23. Substituents’ influence on the C–H···π interaction in the T-shaped benzene dimer
    Brijesh Kumar Mishra, R Venkatnarayan (Theoretical Chemistry Accounts 137 (5), 72, 2018)

  24. Coaxial carbon nanotubes: from springs to ratchet wheels and nanobearings
    Brijesh Kumar Mishra, B Ashok (Materials Research Express 5 (7), 075023, 2018)

  25. Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation
    SVK Panneer, MK Ravva, Brijesh Kumar Mishra, V Subramanian, N Sathyamurthy (Journal of molecular modeling 24 (9), 258, 2018)

  26. Electron transport through double-walled carbon nanotube quantum dots       S Srivastava, Brijesh Kumar Mishra (Journal of Nanoparticle Research 20 (11), 295, 2018)

  27. Influence of stacking on the ground and excited states of 2- aminopyridine
    A Gupta, Brijesh Kumar Mishra, N Sathyamurthy (Computational and Theoretical Chemistry 1148, 60-66, 2018)


Chemistry Theory

Computational Chemistry Lab

Research & Consulting

Early Career Research Grant from SERB

Former Postdoctoral Researchers:

1) Dr. Saurabh Srivastava

2) Dr. Remya P. R.


other Information

Coordinator of the Summer Research Internship Program (SRIP@IIIT-B)