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Interests and Experiences
Modelling of Porous Materials (MOF/COF/HOFs)
Developing adsorptive measurement tools for innovative separation process
Toxic gas separation and Purification
Molecular Dynamics
High-throughput Screening
Machine Learning
Molecular Simulation
Catalysis
VLCC based Derived forcefield
Phase Transition MOFs
Buckingham Derived forcefield
Technical Skills
Technical Skills
High throughput screening and Machine Learning
Deriving force fields (Buckingham)
Vapor liquid co-existence curve based deriving forcefield
Grand Canonical Monte Carlo simulation (GCMC)
Gibbs Ensemble Monte Carlo simulation (GEMC)
First principle molecular dynamics (FPMD)
Density Functional theory
Hand-on experience in
Gaussian
RASPA
CADD (Complex Adsorption and Diffusion Simulation Suite)
CP2K (Car-Parrinello 2K)
Various curve fitters, Pore size distribution (PSD), and Multiwfn v3.8 software program.
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