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MATLAB Foundations through Computational Chemistry

Learn MATLAB through atom identities and Cartesian coordinate matrices, then build a fail-closed molecular intake and evidence dossier. The project teaches functions, cell arrays, matrices, logical selection, loops, structures, validation, broadcasting, and invariants without detaching those programming ideas from molecular work.

Molecules Are Labelled Matrices

  1. Keep atom identity attached to an index
  2. Read the shape of a coordinate matrix
  3. Count atoms without counting coordinates
  4. Select one element without losing atom order
  5. Mini-project: bind identity to coordinates

Vectors Become Molecular Geometry

  1. Point from one atom to another
  2. Measure a three-dimensional bond
  3. Measure every atom from one reference
  4. Expose every atom-to-atom distance
  5. Mini-project: publish inspectable geometry evidence

Refuse Corrupt Molecular Geometry

  1. Validate element symbols without inventing chemistry
  2. Require finite N-by-three coordinates
  3. Reorder coordinates through stable atom IDs
  4. Give every coordinate component an audit row
  5. Mini-project: make invalid molecules stop

Change the Frame, Not the Molecule

  1. Move the origin without deforming geometry
  2. Find a mass-weighted molecular centre
  3. Rotate a molecular frame with a matrix
  4. Test whether a transformation was truly rigid
  5. Mini-project: create a reproducible molecular frame

Publish a Molecular Dossier

  1. Measure the molecule's coordinate extent
  2. Count composition without sorting the molecule
  3. Propose bonds without claiming them
  4. Turn suspicious geometry into explicit flags
  5. Mini-project: decide whether geometry is ready for science

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