Dynamical Corrections to TST for Surface Diffusion
Application of dynamical corrections formalism to TST for LJ surface diffusion, revealing bounce-back recrossings at low …
Molecular Dynamics
Notes on MD simulation methods, interatomic potentials, and enhanced sampling techniques. Covers classical MD, Langevin dynamics, and free energy methods.
EAM User Guide: Voter's Handbook Chapter
Comprehensive user guide for the Embedded-Atom Method (EAM), covering theory, potential fitting, and applications to …
Embedded-Atom Method: Theory and Applications Review
Comprehensive 1993 review of the Embedded-Atom Method (EAM), covering theory, parameterization, and applications to …
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 …
Second-Order Langevin Equation for Field Simulations
Hyperbolic Algorithm adds second-order derivatives to Langevin dynamics, reducing systematic errors to O(ε²) for lattice …
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 …
Diffusion of Adatom Dimers on (111) Surfaces
A 1984 molecular dynamics study identifying simultaneous multiple jumps in adatom dimer diffusion on fcc(111) surfaces.