#chromophores
Every note tagged #chromophores, newest first — or browse the full archive.
Molecules as circuits — a chromophore as an RLC resonator
An absorption energy gap is a resonant frequency, a transition dipole is charge sloshing across a capacitor, and a linewidth is a resistance — so a dye molecule is literally a driven RLC circuit. This post makes the analogy pay its way, pinning every circuit element to a number from a real chromophore I synthesized, then shows the three places the model quietly stops describing the physics: the hyperpolarizability, the quantum interference in the wiring, and the many-body order that actually sets device performance.
The colors on the palette are energy-level gaps: engineering pigments for permanence
A tube of paint is an electronic-structure problem plus a scattering problem, perceived by an eye. This post builds the mechanism-first taxonomy of color — conjugated π-systems, ligand-field d–d transitions, charge transfer, and semiconductor band gaps — leading with the modern synthetic pigments engineered to fix the lightfastness failures of their historic ancestors, then puts absorption and scattering back together with Kubelka–Munk.
AI Assisted Computational Tools for TDDFT Analysis of Chromophores Supplemental Information
A suite of Python-based computational tools for efficient geometry optimization, TD-DFT calculations, and spectral visualization of chromophores, providing a systematic approach to predicting electronic transitions and optical properties.
AI Assisted Computational Tools for Time-Dependent Density Functional Theory Analysis of Chromophores
A suite of Python-based computational tools for efficient geometry optimization, TD-DFT calculations, and spectral visualization of chromophores, providing a systematic approach to predicting electronic transitions and optical properties.