Predicting Reaction Yield from Substrate pKa: When to Trust the Linear Fit
You have a handful of substrates, their pKa values from a table or a fast DFT calculation, and a column of isolated yields from last week's runs. Plot...
Beyond the Textbook: Advanced Reaction Mechanisms and Molecular Dynamics for the Discerning Chemist
Flumify delivers deep-dive analyses of complex chemical systems, from catalytic cycles to quantum effects, designed for readers who already know the basics and demand more.
Articles — Page 2
Choosing a DFT Functional Without Benchmarking Your Own Dataset
Every DFT user knows the feeling. You open a functional list—B3LYP, PBE0, M06-2X, ωB97X-D, revTPSS—and the cursor blinks. Which one today? Without a c...
When Retrosynthesis Fails: Rebuilding Route Maps from Scratch
Every route map starts with a clean whiteboard. You draw the target, you cut bonds, you assign synthons. Then the opening reaction fails. Or the secon...