Section: Chemical Sciences (Research Project)
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Theoretical studies
Theoretical studies of terahertz (THz) spectroscopy, ion solvation and transport in battery electrolytes using explicit polarizable force fields and machine learning models from ab initio molecular dynamics
Research Project › Chemical Sciences
Elucidation of
Elucidation of the composition–structure–durability relationship in nuclear waste glasses using machine learning, molecular dynamics and experiments
Research Project › Engineering Sciences
On-the-Fly Chemical
On-the-Fly Chemical Dynamics Simulations in Gas and Condensed Phase Molecular Systems Using Machine Learning Approach
Research Project › Chemical Sciences
Soft computing-based
Soft computing-based approach towards the study of controlled quantum dynamics on ab initio surface
Research Project › Chemical Sciences
Molecular Dynamics
Molecular Dynamics Modelling and Study of Ignition fuels used for Semi Cryogenic Engine Applications
Research Project › Engineering Sciences
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