I am a computational chemist with a passion to explore new things. Trained as a scientist, I strive to communicate complex scientific problems with simple solutions.
Skilled in material design, research innovation, collaboration, management, team building and troubleshooting with scientific communication. Professional wellness coach with a passion to serve people around me for the well-being of the society.
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Current Research Interest
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Electronic Structure Theory (Quantum Mechanics)
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Organic Polymers and Semiconductors
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Optoelectronic Properties of Functional Materials
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Two-Dimensional Carbon-based and Metal-based Networks
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Biosensing (Protein and DNA)
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Molecular Clusters and Molecular Motors
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Machine Learning
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Mental Health and Wellness
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Optimal Human Performance & Wearable Technology
Expertise in Computational Tools & Techniques
Density functional theory
Ab initio methods (Many-body theory)
Optoelectronics
Reaction mechanism &
Kinetics, Adsorption
Potential energy landscape
Softwares:
Gaussian 16, VASP, Turbomole, NWChem,
Q-Chem, Gamess-US, ORCA and EasySpin-EPR
Other codes:
Python, Mathematica and Shell-script
Contact:
Dr. Chandra Shekar Sarap
Postdoctoral Research Associate
Chemical Engineering
Mississippi State University, USA.
Email: chandra@che.msstate.edu
Alternate E-mail: shekar.pg@gmail.com
Mobile: +1 6623709827
