Sailaja Krishnamurty

Sailaja Krishnamurty

Physical and Materials Chemistry Division

About Me

Welcome to this page! This is a computational chemistry group for materials design at CSIR-NCL!  

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, Montpellier, France.
1996-2001     Ph.D under the supervision of Prof. Sourav Pal at CSIR-NCL

Selected Publications

  • Bhavana R Shivankar, Chandrodai Pratap Singh And Sailaja Krishnamurty, Chemically modified graphene sheets as potential sensors for organophosphate compounds (pesticide): A DFT study, Applied Surface Science., 619, 156745 (2023), DOI:
  • Ashakiran Maibam, Sailaja Krishnamurty And and Manzoor Ahmad Dar, Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C, Materials Advances., 3, 592 - 598 (2022), DOI:0.1039/D1MA00953B.
  • Pragnya Paramita Samal, Amuthan Dekshinamoorthy, Shivakami Arunachalam, Saranyan Vijayaraghavan And Sailaja Krishnamurty, Free Base Phthalocyanine Coating as A Superior Corrosion Inhibitor for Copper Surfaces: A Combined Experimental and Theoretical Study, Colloids and Surfaces A: Physicochemical and Engineering Aspects., 648, 129138 (2022), DOI:
  • Nikhil S. Samudre, Chandrodai Pratap Singh And Sailaja Krishnamurty, Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations, Molecular Simulation., , 1 - 6 (2022), DOI:
  • Ashakiran Maibam, Babarao Ravichande And Sailaja Krishnamurty, Doped 2D VX2 (X= S, Se, Te) monolayers as electrocatalysts for ammonia production: A DFT based study, Applied Surface Science., 602, 154401 - 154405 (2022), DOI:
  • Chandrodai Pratap Singh And Sailaja Krishnamurty, Synergetic storage of ammonia over Al quantum dots embedded graphene sheets: A first principles perspective, International Journal of Hydrogen Energy., 47, 36873 - 36885 (2022), DOI:
  • Ashakiran Maibam, Debalina Chakraborty, Krati Joshi And Sailaja Krishnamurty, Exploring edge functionalised blue phosphorene nanoribbons as novel photocatalysts for water splitting, New Journal of Chemistry., 45, 3570-3580 (2021).
  • Ashakiran Maibam And Sailaja Krishnamurty, Nitrogen activation to reduction on a recyclable V-SAC/BN-graphene heterocatalyst sifted through Dual and Multiphilic descriptors, Journal of Colloid and Interface Science., 600, 480-491 (2021).
  • Pragnya Parmita Samal, Poonam And Sailaja Krishnamurty, Substrate augmented catalytic activity towards NRR: A case study of Li doped Al clusters on defective graphene, Applied Surface Science., 566, 150586 (2021), DOI:
  • Zinoy Manappadan, Shubham Kumar, Krati Joshi, Thillai Govindaraja, Sailaja Krishnamurty And Kaliaperumal Selvaraj, Unravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches, Journal of Hazardous Materials., 388, 121755 (2020), DOI:
  • Subbiah Alwarappan Manila Ozhukil Valappil, Krati Joshi, Lisa John, Sailaja Krishnamurty, Bikash Jana, Amitava Patra And Vijayamohanan K. Pillai, Role of Structural Distortion in Stabilizing Electrosynthesized Blue-Emitting Phosphorene Quantum Dots, Journal of Physical Chemistry Letters., 10, 973 - 980 (2019), DOI:
  • Ashakiran Maibam, Thillai Govindaraja, Kaliaperumal Selvaraj And Sailaja Krishnamurty Publication date 2019/10/28, Dinitrogen Activation on Graphene Anchored Single Atom Catalysts: Local Site Activity or Surface Phenomena, The Journal of Physical Chemistry C., 123, 27492 - 27500 (2019), DOI:
  • Pragnya Paramita Samal, Krati Joshi, Selvaraj Kaliaperumal And Sailaja Krishnamurty, Probing the catalytic activity of pristine and doped Pd and Ni metal clusters towards H2O molecule, Computational and Theoretical Chemistry., 1170, 112624 (2019), DOI:
  • 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 (2016).
  • 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,
Senior Principal Scientist
Physical and Materials Chemistry Division
Convergence - MSM building

Telephone:    020-25903052/25903094