Kumar Vanka

Kumar Vanka

Physical and Materials Chemistry Division

About Me

I work in the field of theoretical and computational chemistry, employing full quantum mechanical methods such as density functional theory (DFT) to understand processes occurring in Inorganic systems. The effective means for small molecule activation using inorganic complexes, new insights into mechanisms for organometallic catalysts, and the design of new systems that can exhibit metal-ligand cooperativity are some of the problems that we are currently interested in finding answers to. Our group also does work in developing methods for doing effective stochastic simulations of chemical systems.

Please also visit my website at: https://sites.google.com/site/compvirtualscience/

New website!

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)

Selected Publications

  • Tamal Das, Siddharth Ghule And Kumar Vanka, Insights Into the Origin of Life: Did It Begin from HCN and H2O?, ACS Central Science., 5, 1532 - 1540 (2019), DOI:https://pubs.acs.org/doi/10.1021/acscentsci.9b00520.
  • 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.
  • Nishamol Kuriakose And Kumar Vanka, Can substituted allenes be highly efficient leaving groups in catalytic processes? A computational investigation, Journal of Computational Chemistry., 36(11), 795 - 804 (2015), DOI:10.1002/jcc.23855.
  • N. Kuriakose and K.Vanka, New insights into small molecule activation by acyclic silylenes: a computational investigation, Dalton Transactions., 43, 2194 - 2201 (2014), DOI:10.1039/C3DT52817K.
  • 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.
  • 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 (2013).
  • Pal, Amrita; Vanka And Kumar, Proposing late transition metal complexes as frustrated Lewis pairs – a computational investigation, Dalton Transactions., 42, 13866 - 13873 (2013), DOI:10.1039/c3dt51677f.
  • 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).

Research Interest

  • Theory AND Computational Science

Contact Details

Dr. Kumar Vanka

Office: "Convergence" Molecular Synthesis and Modeling Building,
National Chemical Laboratory
Dr. Homi Bhabha Road
Pune 411008, India
Phone +91 20 2590 2083
Fax +91 20 2590 2636
E-mail k.vanka@ncl.res.in