Asif Raza · M.Sc. Chemistry @ Jamia Millia Islamia · CQDs · DFT · Spectroscopy · Catalysis · Scientific Software
Research Dashboard • Workflow Map • Featured Work • Toolchain • Roadmap • Contribution Signal • Connect
|
|
flowchart LR
A[Hypothesis & target system] --> B[xTB / CREST conformer search]
B --> C[ORCA / DFT refinement]
C --> D[Spectroscopy & property analysis]
D --> E[Python processing + visualization]
E --> F[Versioned reports & reproducible artifacts]
F --> A
Pipeline notes (click to expand)
- Sampling first: fast pre-screening reduces expensive DFT cycles.
- Refine intentionally: higher-level methods only for meaningful candidate sets.
- Track provenance: input, method level, and output are versioned together.
- Keep it reusable: scripts are designed for reruns and adaptation.
⚗️ HASIMComputational chemistry direction under active development around reproducible simulation workflows and scientific automation. |
Lab-oriented tooling and notes to make experiments, observations, and analysis easier to organize and revisit. |
|
Current stack direction: xTB/CREST → ORCA/DFT → spectroscopy interpretation → reproducible outputs. |
Readable scripts, explicit assumptions, and incremental improvements over opaque one-off runs. |
Publication and manuscript-ready outputs are a target direction; roadmap items below are listed as ongoing goals.
- Establish a chemistry-computation profile architecture
- Build reusable animated scientific visuals in SVG
- Expand reproducible examples for DFT and spectroscopy workflows
- Add more openly documented computational notebooks
- Package repeatable automation for data-to-report pipelines
- Grow collaboration-ready project documentation
