Brijesh Kumar Mishra

Assistant professor



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

Prof. Brijesh Kumar Mishra has joined as Assistant Professor w.e.f. 20th January, 2014. Dr. Brijesh Kumar Mishra did his M.Sc. (int.) and PhD at 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 laboratory and two year 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 has more than 15 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

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 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)