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Theory Papers: Formal Analysis, Proofs, and Derivations

Papers whose primary contribution is a mathematical proof, generalization bound, or physical derivation explaining why an approach works.
Molecular Representations
Log-scale plot showing exponential growth of alkane isomer counts from C1 to C40

The Number of Isomeric Hydrocarbons of the Methane Series

A foundational 1931 paper that derives exact recursive formulas for counting alkane structural isomers, correcting historical errors and establishing the first systematic enumeration up to C₄₀.

Molecular Simulation
Schematic showing atom-surface interaction using the method of images

Lennard-Jones on Adsorption and Diffusion on Surfaces

Lennard-Jones’s 1932 theoretical paper applying quantum mechanical potential energy surfaces to gas-solid interactions, providing the first unified framework explaining both physisorption and chemisorption as different regions of the same energy landscape.