02
qctddft
An installable command-line workflow for Q-Chem TDDFT post-processing, broadened spectra, spectral-region assignment, and representative-structure clustering.
Computational chemistry · molecular simulation · scientific software
Molecular simulation, scientific software, and computational workflows.
I build molecular models, analyze simulation data, and develop reproducible tools that turn computational output into interpretable scientific evidence.
Selected work
Selected computational work.
Case studies and software chosen to show the full path from computational question to implementation, analysis, interpretation, and reproducibility.
01 · Molecular dynamics case study
NaCl dissolution in water
Real trajectory media and connected-cluster analysis track progressive surface erosion and ion detachment from a nanoscale NaCl cluster in explicit water.
03
chemistry-analysis-tools
Reusable utilities for molecular-file processing and trajectory analysis, including radial density, hydration shells, and interfacial orientation.
Research practice
Methods connected by a common workflow.
Across simulation, electronic structure, and scientific software, I treat model construction, analysis, validation, and reproducibility as parts of the same research process.
01
Molecular simulation
Solvation, interfaces, structural change, contacts, hydration, orientation, and trajectory-derived observables.
02
Electronic structure
TDDFT analysis that connects excited-state calculations, spectra, spectral regions, and molecular geometry.
03
Scientific software
Inspectable Python and command-line tools built around recurring research tasks rather than one-off analyses.
04
Scientific computing
Batch-oriented, GPU-enabled, and HPC workflows designed to make computational research repeatable at scale.
Additional public code