anooplab
The major focus of our research group the study of early events using computational chemistry, and developing methods for this study.
Dr. Anoop Ayyappan, Department of Chemistry, Indian Institute of Technology KharagpurKharagpur, West Bangal, India
Pinned Repositories
anooplab
Config files for my GitHub profile.
anooplab.github.io
distances
eSIgen4qc
eSIgen4qc is a tool that generates electronic supporting information (ESI) for quantum chemistry, focusing on ORCA output files. It extracts properties like energy, free energy, zero-point energy (ZPE), and NImag and presents them in an organized table for convenient reading.
homepage-source
The institute webstie
pyar
Python program for aggregation and reaction
pyar-bh
Basinhopping
pyar-de
ssa
Our implementation of Gillespie's Stochastic Simulation Algorithm (SSA)
anooplab's Repositories
anooplab/pyar
Python program for aggregation and reaction
anooplab/distances
anooplab/eSIgen4qc
eSIgen4qc is a tool that generates electronic supporting information (ESI) for quantum chemistry, focusing on ORCA output files. It extracts properties like energy, free energy, zero-point energy (ZPE), and NImag and presents them in an organized table for convenient reading.
anooplab/ssa
Our implementation of Gillespie's Stochastic Simulation Algorithm (SSA)
anooplab/anooplab
Config files for my GitHub profile.
anooplab/anooplab.github.io
anooplab/homepage-source
The institute webstie
anooplab/pyar-bh
Basinhopping
anooplab/pyar-de