Research Interest:

  • Computational and Theoretical Chemistry

Professional Experience

  • 2008- Current- Scientist, National Chemical Laboratory, Pune, India

  • 2005-2007 Post Doctoral Research Fellow (with Prof. Dr. Ward Thompson, Kansas University, Kansas, USA

  • 2000-2004 Ph.D Student (with Prof. Dr. Tom Ziegler, University of Calgary, Alberta, Canada)

  • 1997-2000 MSc. Student (with Prof. Dr. Tom Ziegler, University of Calgary, Alberta, Canada)

  • Undergraduate studies from Indian Institute of Technology Kharagpur (IITK),West Bengal, India

Selected Publications



    1.  Jain Shailja; And Vanka Kumar, The Unusual Role of Aromatic Solvent in Single- Site Aluminum(I) Chemistry: Insights from Theory, Chemistry - A European Journal., , (2017), DOI:10.1002/chem.201701642.


2. Mrityunjay K. Tiwari and Kumar Vanka, Exploiting directional       long range secondary forces for regulating electrostatic-         dominated noncovalent interactions:, Chemical science,advanced     article., , (2016), DOI:10.1039/C6SC03642B.

3. Amrita Pal And Kumar Vanka, Small Molecule Activation by           Constrained Phosphorus Compounds: Insights from Theory,           Inorganic Chemistry., 55(2), 558 - 565 (2016)                     DOI:10.1021/acs.inorgchem.5b01074.

4. Halder Arjun , Kandambeth Sharath Biswal, Bishnu P , Kaur         Gagandeep , Roy Neha Chaki , Addicoat Matthew , Salunke           Jagadish K , Banerjee Subhrashis , Vanka Kumar , Heine Thomas     And et al, Decoding the Morphological Diversity in Two-           Dimensional Crystalline Porous Polymers by Core Planarity         Modulation, Angewandte Chemie., , (2016),                         DOI:10.1002/anie.201600087.

 5. Jugal Kumawat, Dr. Virendra Kumar Gupta And Dr. Kumar Vanka, Effect of Donors on the Activation Mechanism in Ziegler–Natta Catalysis: A Computational Study, ChemCatChem., 8, 1809 - 1818 (2016), DOI:10.1002/cctc.201600281.

 6. V. S. V. S. N. Swamy, Sandeep Yadav, Shiv Pal, Tamal Das And Kumar Vanka* and Sakya S. Sen*, Facile access to a Ge(II) dication stabilized by isocyanides, Chemical Communications., Advance Article, (2016), DOI:10.1039/C6CC03789E.

 7. Dangat Yuvraj And Vanka Kumar, Exploring the reducing role of boron: added insights from theory, Dalton Transaction., 45, 5978 - 5988 (2016), DOI:10.1039/C5DT03799A.

 8. Nishamol Kuriakose And Kumar Vanka, Can main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation, Dalton Transaction., 45, 5968 - 5977 (2015), DOI:10.1039/C5DT01058F.

9. Manoj V. Mane, Masood A. Rizvi And Kumar Vanka, Computational Study of Metal Free Alcohol Dehydrogenation Employing Frustrated Lewis Pairs, Journal of Organic Chemistry., 80(4), 2081 - 2091 (2015), DOI:10.1021/jo5023052.

10. Jugal Kumawat, Virendra Kumar Gupta And Kumar Vanka, Donor decomposition by Lewis acids in Ziegler-?Natta catalyst systems: a computational investigation, Organometallics., 33(17), 4357 - 4367 (2014), DOI:10.1021/om5001259.

 11. Amrita Pal And Kumar Vanka, Can silylenes rival transition metal systems in bond-?strengthening ?-?back donation? A computational investigation, Chemical Communications., 50(62), 8522 - 8525 (2014), DOI:10.1039/C4CC02470B.

12. A. Pal and K. Vanka, Exploring the effectiveness of different Lewis pair combinations in caged structures for the catalysis of ammonia borane dehydrogenation: a DFT study, Physical Chemistry Chemical Physics., 15, 20857 - 20867 (2013).

 13. Pal, Amrita; And Vanka Kumar, Proposing late transition metal complexes as frustrated Lewis pairs – a computational investigation, Dalton Transactions., 42, 13866 - 13873 (2013), DOI:10.1039/c3dt51677f.

14. Kamalika Ghatak, Manoj Mane And Kumar Vanka, Metal or Nonmetal Cooperation with a Phenyl Group: Route to Catalysis? A Computational Investigation, ACS Catalysis., 3, 920 - 927 (2012).

15. S. R. Yetra, A. Bhunia, A. Patra, M. V. Mane, K. Vanka And A. T. Biju, Enantioselective N-Heterocyclic Carbene-Catalyzed Annulations of 2-Bromoenals with 1,3-Dicarbonyl Compounds and Enamines via Chiral ?,?-Unsaturated Acyl Azoliums, Advanced Synthesis & Catalysis., 355(6), 1089 - 1097 (2012).

16. N. Kuriakose And K. Vanka, Can Molecular Cages be Effective at Small Molecule Activation? A Computational Investigation, Inorganic Chemistry., 52(8), 4238 - 4243 (2012).

17. S.C. Philkhana, B. Seetharamsingh, Y. B. Dangat, K. Vanka And D. S. Reddy, Synthesis of palmyrolideA and its cis-isomer and mechanistic insight into trans-cisisomerisation of the enamidemacrocycle, Chemical Communications., 49, 3342 - 3344 (2012).

18. K. Ghatak And K. Vanka, A computational investigation of the role of the iridium dihydrogen pincer complex in the formation of the cyclic pentamer (NH2BH2)5, Computational and Theoretical Chemistry., 992 (0), 18 - 29 (2012).

19. S. Kadam And K. Vanka, A new approximate method for the stochastic simulation of chemical systems: The representative reaction approach, Journal of Computational Chemistry., 33 (3), 276 - 285 (2012).

20. N. Kuriakose, S. Kadam And K. Vanka, A Theoretical Study of Metal-Metal Cooperativity in the Homogeneous Water Gas Shift Reaction, Inorganic Chemistry., 51 (1), 377 - 385 (2012).

21. M. V. Mane, A. Venkatnathan, K. Ghatak And K. Vanka, Exploring the Potential of Doped Zero-Dimensional Cages for Proton Transfer in Fuel Cells: A Computational Study, The Journal of Physical Chemistry B., 116 (32), 9803 - 9811 (2012).

22. S. Kadam And K. Vanka, Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approach, Journal of Computational Chemistry., 34 (5), 394 - 404 (2012).

23. A. Pal And K. Vanka, A DFT investigation of the potential of porous cages for the catalysis of ammonia borane dehydrogenation, Chemical Communications., 47, 11417 - 11419 (2011).

24. K. Vanka, G. Singh, D. Iyer And V. K. Gupta, DFT Study of Lewis Base Interactions with the MgCl2 Surface in the Ziegler-Natta Catalytic System: Expanding the Role of the Donors, Journal of Physical Chemistry C., 114 (37), 15771 - 15781 (2010).

25. P. Pachfule, C. Dey, T. Panda, K. Vanka And R. Banerjee, Structural Diversity in Partially Fluorinated Metal Organic Frameworks (F-MOFs) Composed of Divalent Transition Metals, 1,10-Phenanthroline, and Fluorinated Carboxylic Acid, Crystal Growth & Design., 10 (3), 1351 - 1363 (2010).