Dr. Dibyendu Mallick
Assistant Professor


Assistant Professor


Computational Bio-inorganic Chemistry




Contact No.


Research Interests/Specialization

Computational Bio-inorganic Chemistry

  • Reactivity of Metalloenzymes and Bio-mimetic Catalysts
  • C-H, N-H and O-H Bond Activation by Organometallic Catalyst.
  • Electronic Structure and Bonding of Exotic Molecules

Education and Training:

  • 2014-2017: Postdoctoral Research Fellow; The Hebrew University of Jerusalem Israel.
  • 2013-2014: Postdoctoral Research Associate; Indian Institute of Science (IISc), Bangalore.
  • 2008-2013: Ph.D.; Indian Institute of Science (IISc), Bangalore.
  • 2005-2008: M.S. (Integrated Ph.D.) Chemical Sciences; Indian Institute of Science, Bangalore.
  • 2002-2005: B.Sc. Chemistry (Hons.); The University of Burdwan, West Bengal.

Professional Affiliations:

  • Assistant Professor (August 2017 – Present)
    School of Chemistry and Biochemistry, Thapar Institute of Engineering & Technology, Patiala
  • PBC Postdoctoral Research Fellow (May 2014 - July 2017)
    Institute of Chemistry, The Hebrew University of Jerusalem Israel.
    Advisor: Prof. Sason Shaik
    Area of research: Reactivity of Metalloenzymes and C-H, N-H and O-H Bond Activation by Metal-oxo, -hydroxo and –carbene Complexes
  • Postdoctoral Research Associate (October 2013 - April 2014)
    Department of Inorganic & Physical Chemistry, Indian Institute of Science (IISc), Bangalore.
    Advisor: Prof. E. D. Jemmis
    Area of research:Electronic Structure and Bonding of Main Group Clusters
  • Doctoral (Ph.D.) work (July 2008 - September 2013)
    Department of Inorganic & Physical Chemistry, Indian Institute of Science (IISc), Bangalore.
    Advisor: Prof. E. D. Jemmis
    Title of thesis:Exploring Structure and Reactions: Computational Studies on Three-Membered Rings, Metal-Boron Multiple Bonds and Biradical Reactions.
    Area of research:Electronic Structure and Bonding of Three-membered Ring Systems, Organic Reaction Mechanisms Involving Biradicals.

Teaching Activities:

  • M.Sc. (Chemistry), SCBC, Thapar Institute of Engineering & Technology:
    • PCY 104: Quantum Chemistry (Aug-Dec 2017)
  • B.E./B.Tech., Thapar Institute of Engineering & Technology:
    • UCB 008: Applied Chemistry (Aug-Dec 2017) ; Tutorials & Practicals

List of Publications (SCI Journals):

  1. “Structure and Bonding in Cyclic Isomers of B2AlHnm (n = 3-6, m = -2 to +1): A Comparative Study with B3Hnm, BAl2Hnm and Al3Hnm,” D. Mallick, P. Parameswaran, and E. D. Jemmis, J. Phys. Chem. A, 2008112, 13080-13087. (Impact Factor: 2.847)

  2. “Which one is preferred: Myers-Saito cyclization of ene-yne-allene or Garratt-Braverman cyclization of conjugated bisallenic sulfone? A theoretical and experimental study,” A. Basak, S. Das, D. Mallick, E. D. Jemmis, J. Am. Chem. Soc., 2009,131, 15695-15704.(Impact Factor: 13.858)

  3. “Generation of Cationic Two-Coordinate Group 13 Ligand Systems by Spontaneous Halide Ejection: Remarkably Nucleophilic Resistant (Dimethylamino) borylene Complexes,” D. A. Addy, G. A. Pierce, D. Vidovic, D. Mallick, Eluvathingal D. Jemmis, J. M. Goicoechea, and Simon Aldridge, J. Am. Chem. Soc.2010,132, 4586-4588. (Impact Factor: 13.858)

  4. “Selectivity in Garratt-Braverman Cyclization: An Experimental and Computational Study”, M. Maji, D. Mallick, S. Mondal, A. Anoop, S. S. Bag, A. Basak and E. D. Jemmis, Org. Lett., 2011,13, 888-891. (Impact Factor: 6.579)

  5. “Structure-Activity Relationship of Photocytotoxic Iron(III) Complexes of Modified Dipyridophenazine Ligands”, S. Saha, D. Mallick, R. Majumdar, M. Roy, R. R. Dighe, E. D. Jemmis, and A. R. Chakravarty, Inorg. Chem. 2011,50, 2975-2987. (Impact Factor: 4.857)

  6. “Remarkable photocytotoxicity in hypoxic HeLa cells by a dipyridophenazine copper(II) Schiff base thiolate”, D. Lahiri, R. Majumdar, D. Mallick, T. K. Goswami, R. R. Dighe, A. R. Chakravarty, J. Inorg. Biochem2011,105, 1086-1094. (Impact Factor: 3.348)

  7. “Reactivity of Bispropargyl Sulfones under Basic Conditions: Interplay Between Garratt–Braverman and Schmittel/Myers–Saito Cyclization Pathway”, R. Mukherjee, S. Mondal, A. Basak, D. Mallick, E. D. Jemmis, ChemAn Asian Journal, 2012,7, 957-965.(Impact Factor: 4.083)

  8. “(Dimethylamino)borylene and Related Complexes of Electron-Rich Metal Fragments: Generation of Nucleophile-Resistant Cations by Spontaneous Halide Ejection”, D. A. Addy, N. Phillips, G. A. Pierce, D. Vidovic, T. Krämer, D. Mallick, E. D. Jemmis, G. Reid, and S. Aldridge, Organometallics, 2012, 31, 1092-1102(Impact Factor: 3.862)

  9. “Structural Variations in Aromatic 2pi-electron Three Membered Rings of the Main Group Elements”, D. Mallick and E. D. Jemmis, J. Chem Sci.2015, 127, 183-196. (Impact Factor: 1.298)

  10. “Theory Revealing Unusual Non-Rebound Mechanisms Responsible for the Distinct Reactivities of O═MnIV═O and [HO–MnIV–OH]2+ in C–H Bond Activation”, D. Mallick and S. Shaik, ACS Catal.2016, 6, 2877-2888. (Impact Factor: 10.614)

  11. “Computation Sheds Insight into Iron Porphyrin Carbenes’ Electronic Structure, Formation, and N-H Insertion Reactivity”, D. A. Sharon, D. Mallick, B. Wang and S. Shaik, J. Am. Chem. Soc. 2016, 138, 9597-9610. (Impact Factor: 13.858)

  12. “Kinetic Isotope Effect Probes the Reactive-Spin State, as Well as the Geometric Feature and Constitution of the Transition State During H-Abstraction by Heme Compound II Complexes”, D. Mallick and S. Shaik, J. Am. Chem. Soc. 2017, 139, 11451-11459(Impact Factor: 13.858)

Book chapters

1. D. Mallick and E. D. Jemmis, “Main Group Metal Clusters”, in Comprehensive Inorganic Chemistry II, Eds-J. Reedijk, K. Poppelmeier,Vol. 9, Theory and Methods, Ed., Santiago Alvarez, Page no. 833, Elsevier, 2013.

Oral and Poster Presentations:

  • 2017: Poster; Golden Symposium of Lise Meitner Minerva Center for Computational Quantum Chemistry, The Hebrew university of Jerusalem Israel

  • 2016: Invited speaker; Computational Modelling of Molecules and Materials (CM3-2016), Nainital, India.

  • 2015: Poster; Lise Meitner Minerva Synposium-2015, Tel Aviv University.

  • 2013: Poster; An Indo-German Conference on Modeling Chemical and Biological Reactivity (MCBR-2013), NIPER, Mohali, India.

  • 2011: Poster; An International Conference on Applied Theory On Molecular Systems (ATOMS-2011), IICT, Hyderabad, India.

  • 2011: Poster; The Ninth Triennial Conference of the World Association of Theoretical and Computational Chemists (WATOC 2011), Santiago de Compostela, Spain.

  • 2010: Poster; Discussion Meeting on Theoretical Chemistry (TCS 2010), IIT-KANPUR, India.

  • 2007: Poster; An Indo-German Conference on Modeling Chemical and Biological Reactivity (MCBR-2007), IICT, Hyderabad, India.


  • 2014: The PBC Fellowship for Outstanding Postdoctoral Researcher in Israel.

  • 2014: 1st Prize of 2013 Eli Lilly Outstanding Thesis Award

  • 2011: International travel grant; Department of Science & Technology (DST), New Delhi.

  • 2011: Best poster Award in An International Conference on Applied Theory on Molecular Systems (ATOMS-2011) at IICT, Hyderabad, India.

  • 2009: A. R. Vasudevamurthy-S. Soundararajan prize for best student seminar; IPC, IISc, Bangalore.

  • 2007: Junior research Fellow and eligibility for Lectureship awarded by the Council of Scientific and Industrial Research (CSIR ), New Delhi.

  • 2005: Best outgoing student award at Sree Gopal Banerjee College, Bagati for securing highest marks in chemistry (Hons.)

Other Professional Activities:

  • Served as a reviewer for international journals namely, ACS Catalysis, Journal of Physical Chemistry A.