Kekulé: OCR-Optical Chemical Recognition
A seminal 1992 system for Optical Chemical Structure Recognition (OCSR) using neural networks and heuristic graph …
Computational Chemistry - Page 8
Kinetic Oscillations on Pt(100): Theory
Theoretical model using coupled differential equations to explain CO oxidation oscillations via surface phase …
MD Study of Self-Diffusion on Metal Surfaces
Molecular dynamics simulation of Iridium surface diffusion confirming atomic exchange mechanisms using EAM and many-body …
OCSR Methods: A Taxonomy of Approaches
Overview of optical chemical structure recognition methods organized by approach, from deep learning to rule-based …
Optical Recognition of Chemical Graphics
A 1993 prototype system for converting scanned chemical diagrams into connection tables using vectorization and …
Oscillatory CO Oxidation on Pt(110)
A seminal kinetic model using coupled ODEs to explain temporal self-organization and mixed-mode oscillations on platinum …
OSRA: Open Source Optical Structure Recognition
The first open-source optical structure recognition (OSR) utility for converting chemical images into SMILES/SD formats.
Oxidation/Reduction Oscillations on Pt/SiO2
In situ XRD validation of the oxide model driving kinetic rate oscillations in high-pressure CO oxidation on supported …
Reconstruction of Chemical Molecules from Images
A 5-module system converting raster images of chemical structures into machine-readable SDF files with custom …
Stillinger-Weber Potential for Silicon
The 1985 paper introducing the Stillinger-Weber potential, a 3-body interaction model for molecular dynamics of …
Thermal Conductivity of the Lennard-Jones Fluid
A 1986 validation of the Evans NEMD method for simulating heat flow, identifying long-time tail anomalies near the …
Correlations in Motion of Atoms in Liquid Argon
Rahman's foundational 1964 MD simulation of 864 argon atoms revealing the cage effect and validating classical molecular …