Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method

Development of a Reactive Force Field for Iron−Oxyhydroxide Systems

(2010) Masoud Aryanpour et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Magnetic transition of iron carbide at high pressures

(2010) Shigeaki Ono et al.   PHYSICS OF THE EARTH AND PLANETARY INTERIORS

Plane-Wave Density Functional Theory Investigations of the Adsorption and Activation of CO on Fe5C2 Surfaces

(2009) Dan C. Sorescu   Journal of Physical Chemistry C

Structures, Energetics, and Reaction Barriers for CHx Bound to the Nickel (111) Surface

(2009) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Interatomic potentials for hydrogen inα–iron based on density functional theory

(2009) Ashwin Ramasubramaniam et al.   PHYSICAL REVIEW B

Modeling the sorption dynamics of NaH using a reactive force field

(2008) J. G. O. Ojwang et al.   JOURNAL OF CHEMICAL PHYSICS

Plane-Wave DFT Investigations of the Adsorption, Diffusion, and Activation of CO on Kinked Fe(710) and Fe(310) Surfaces

(2008) Dan C. Sorescu   Journal of Physical Chemistry C

A reactive force field (ReaxFF) for zinc oxide

(2008) David Raymand et al.   SURFACE SCIENCE