Guides
Technical guides on computational chemistry, experimental design, and scientific software.
- Getting started with mixture experiments An introduction to mixture experimental design through a polymer yarn formulation example: simplex lattice design, Scheffé polynomials, response surface interpretation, and software recommendations.
- Compiling CREST on macOS with M-series Chips The standard CREST build fails on Apple Silicon because cmake links against the Accelerate framework. Compiling against openblas and lapack instead fixes it.
- Installing ORCA on macOS Arm64 Installing and configuring ORCA 6.0.0 on Apple Silicon Macs, including Open MPI compilation for parallel calculations.
- Calculating the CIE color of Chlorophyll A and B using Python A UV-Vis spectrum tells you what light a molecule absorbs, but not what color it looks. This guide uses the CIE 1931 colorimetry system and Python to calculate the perceived color of Chlorophyll A and B from their absorption spectra.