Broad Area of Expertise

Computational Chemistry

- Quantum Chemistry

- Qauntum Mechanics/Molecular Mechanics (hybrid methods)

- Ab initio Molecular Dynamics (AIMD)

 

 

Academic Background

Dr. Sailaja Krishnamurty started her research careeer at National Chemical Laboratory under the supervision of Prof. Sourav Pal. Following her doctorate, she has worked at CNRS, France, Tata Research Development and Design Centre (TRDDC) and University of Pune before taking up her position in CSIR-CECRI in 2008.  She has been a part of physical chemistry division at CSIR-NCL since December, 2017.

She has, during her career, worked on the structure-property design of a wide range of topics viz., minerals, solid catalysts, electro-catalysts, photocatalysts, atomic clusters, nano-materials/catalysts, absorbants, sensors and organic molecules, using the state of art computational methods such as Density Functional Theory (DFT), Ab Initio Molecular Dynamics (AIMD) and Quantum Mechanics/Molecular Mechanics (hybrid) methodologies. 

 

Current Research Interests:

 

  • CO2 and N2 activation and conversion
  • Computational design of nanomaterials (perovskites, 2D materials, layered materials, nano-clusters) towards applications in sustainable energy and environment
  • Bio-molecules: Structure property correlation
  • Design of bio-inspired molecules towards corrosion inhibition/protection
  • Computational design of materials for CO2 and CH4 storage.

Professional Recognition

  • Recipient of Bronze medal by Chemical Research Society of India, 2017
    www.crsi.org.in
  • MEA, France fellowship, 2001-2004