Ab initio molecular dynamics.

Ab initio dynamics of surface chemistry.

We review the young field of ab initio molecular dynamics applied to molecule-surface reactions. The techniques of ab initio molecular dynamics include methods that use an analytic potential energy function fit to ab initio data and those that are fully ab initio. In this review, we focus on the insights provided by ab initio-based molecular dynamics that are currently unavailable from experime...

The study of dynamically averaged vibrational spectroscopy of atmospherically relevant clusters using ab initio molecular dynamics in conjunction with quantum wavepackets

The ab initio atom-centered density matrix propagation (ADMP) and the quantum wavepacket ab initio molecular dynamics (QWAIMD) computational methods are briefly described. Studies on vibrational and electronic properties obtained utilizing these methods are highlighted. ∗ [email protected]

Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface

The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite ...

A special purpose computer for ab initio molecular dynamics simulations

Sound velocity in shock compressed molybdenum obtained by ab initio molecular dynamics

Relation between ab initio molecular dynamics and electron- phonon interactions formalisms