Dynamical Corrections to TST for Surface Diffusion
Application of dynamical corrections formalism to TST for LJ surface diffusion, revealing bounce-back recrossings at low …
Surface-Science
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 …
Oscillatory CO Oxidation on Pt(110)
A seminal kinetic model using coupled ODEs to explain temporal self-organization and mixed-mode oscillations on platinum …
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 …
Diffusion of Adatom Dimers on (111) Surfaces
A 1984 molecular dynamics study identifying simultaneous multiple jumps in adatom dimer diffusion on fcc(111) surfaces.
Adsorption and Diffusion on Surfaces
Lennard-Jones's 1932 foundational paper introducing potential energy surface models to unify physical and chemical …
Copper Adatom Diffusion on Cu(100): LAMMPS Simulation
LAMMPS molecular dynamics simulation of copper adatom diffusion on a Cu(100) surface, showing atomic mobility …
LAMMPS Tutorial: Copper Adatom Diffusion Simulation
LAMMPS tutorial for copper surface diffusion simulation and ML training data generation. Includes setup, analysis, and …
Platinum Adatom Diffusion on Pt(100) Surface
LAMMPS tutorial for platinum adatom diffusion simulation and ML training data. Learn how heavier atoms behave …
Platinum Adatom Diffusion on Pt(100): LAMMPS Simulation
LAMMPS molecular dynamics simulation of platinum adatom diffusion on a Pt(100) surface, showing atomic mobility …
Automated Adatom Diffusion Workflow
Python-wrapped reference implementation for surface diffusion simulations using LAMMPS and EAM potentials, with …