Sailaja Krishnamurty

Sailaja Krishnamurty

Physical and Materials Chemistry Division

About Me

Welcome to this page! Sailaja started her research career under the mentorship of Prof. Sourav Pal at CSIR-NCL as a computational chemist. Her current research emphasis is computational design of materials towards applications in renewable energy and sustainable environment using quantum chemical methods, hybrid methods such as quantum chemical/molecular mechanics (QM/MM) simulations and Ab Initio Molecular Dynamics (AIMD).

You could browse through some of her research contributions at

Professional Experience

2017-current, Scientist, National Chemical Laboratory, Pune
2008-2017, Scientist Central Electrochemical Research Institute, Karaikudi
2007-2008 CNRS  scientist, Montpellier France.
2004-2007 Research Associate, (CMS) University of Pune
2001-2004, Post doctoral research fellow, Ministry of external affairs fellowship, Montpellier, France.
1996-2001  Ph.D under the supervision of Prof. Sourav Pal at CSIR-NCL

Selected Publications

  • Deepak Kumar, Thillai Govindaraja, Sailaja Krishnamurty, Selvaraj Kaliaperumal And Sourav Pal, Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study, Physical Chemistry Chemical Physics., 20, 26506 - 26512 (2018).
  • Krati Joshi And Sailaja Krishnamurty, Au 26: a case of fluxionality/co-existence, Physical Chemistry Chemical Physics., 20, 8616 - 8623 (2018).
  • Krati Joshi And Sailaja Krishnamurty, Thermo-Stimuli Response of Doped MAun– Clusters (n = 4–8; M = Si, Ge) at Discrete Temperatures: A BOMD Undertaking, The Journal of Physical Chemistry C., 121, 17514 - 17522 (2017).
  • Mohammed Azeezulla Nazrulla And Sailaja Krishnamurty, Stretching the threshold of reversible dynamics in silicon clusters: A case of carbon alloyed Si6, The Journal of chemical physics., 145, 124306 (2017).
  • D Kumar, S Pal And S Krishnamurty, N 2 activation on Al metal clusters: catalyzing role of BN-doped graphene support, Physical Chemistry Chemical Physics., 18, 27721 - 27727 (2016).
  • Krati Joshi And Sailaja Krishnamurty, Tailoring the structure and electronic properties of platinum and gold–platinum nanocatalysts towards enhanced O 2 activation, New Journal of Chemistry., 40, 1336 - 1346 (2016).
  • Subbiah Alwarappan Thazhe Veettil Vineesh, Mohammad Azeezulla Nazrulla, Sailaja Krishnamoorthy And Tharangattu N Narayanan, Synergistic effects of dopants on the spin density of catalytic active centres of N-doped fluorinated graphene for oxygen reduction reaction, Applied Materials Today., 1, 74 - 79 (2015).
  • Krati Joshi And Sailaja Krishnamurty, Behaviour of ‘free-standing’hollow Au nanocages at finite temperatures: a BOMD study, Molecular Physics., 19-20, 2980 - 2991 (2015).
    Special Issue in Honour of Prof. Sourav Pal
  • N Sreekanth, Mohammed Azeezulla Nazrulla, TV Vineesh, Sailaja Krishnamurty And KL Phani, Metal-free boron-doped graphene for selective electroreduction of carbon dioxide to formic acid/formate, Chemical Communications., 51, 16061 - 16064 (2015).

Research Interest

  • Theory AND Computational Science

Contact Details

Dr. Sailaja Krishnamurty,
Principal Scientist
Physical and Materials Chemistry Division
Convergence - MSM building

Telephone:   020-25903052/25903094