Madhu S.

I am a Post doctorate professional in computational chemistry having > 3 years of work experience with BYU USA, IIT Madras and SP college. Exposure in material designing, heterogeneous catalysis, mechanisms, polythene, CO2 reduction, N2 activation, Battery materials, H2 capture and storage materials along with teaching experience to engineering graduates. Scientific Publications: ACS Applied Material & Interfaces (2024), ACS Applied Energy & Materials (2023), Dalton Transaction. (2020), ACS Appl. Energy Mater. (2018), J. Phys. Chem. C (2014)., RSC Advances (2014) and J. alloys and compounds (2014/2013) Research skills: Quantum Mechanics, Theoretical Chemistry, Molecular Dynamics simulations, Material Designing, Catalysis, Heterogenous catalysis, Electronic Structure Calculations, DFT, Periodic DFT, Ab Initio calculations, Linux, High Performance Computing. Reaction Mechanisms, Kinetics and Thermodynamic parameters. Machine Learning, Python, Convolutional Neural Networks, Keras, Tensorflow. Software Skills: VASP, Gaussian, DMoL3, ORCA, Quantum Espresso, RDkit, VESTA, Avagadro, P4VASP Additionally, completed online courses on Deep Learning, Machine Learning(ML) and Python through Coursera in 2020-2021. Please contact me for the computational chemistry, teaching and machine learning related projects!