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anooplab Goto Github PK

followers: 12.0 following: 1.0 repos: 9.0 gists: 3.0

Name: Anoop Lab

Type: User

Company: Dr. Anoop Ayyappan, Department of Chemistry, Indian Institute of Technology Kharagpur

Bio: The major focus of our research group the study of early events using computational chemistry, and developing methods for this study.

Location: Kharagpur, West Bangal, India

Blog: anooplab.in

  • 👋 Hi, we’re @anooplab
  • 👀 We’re interested in exporing reactions, aggreactions, and clusters.
  • 📫 How to reach me: mail-to: [email protected], tweet to: @anooplab

Anoop Lab's Projects

esigen4qc icon 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.

pyar icon pyar

Python program for aggregation and reaction

ssa icon ssa

Our implementation of Gillespie's Stochastic Simulation Algorithm (SSA)

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