Investigation of Complex Iron Surface Catalytic Chemistry Using the ReaxFF Reactive Force Field Method

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

(2012) Chenyu Zou et al.   TOPICS IN CATALYSIS

Chain growth mechanism of Fischer–Tropsch synthesis on Fe5C2(001)

(2011) Dong-Bo Cao et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations

(2010) Sergey V. Zybin et al.   APPLIED PHYSICS LETTERS

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

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

A First-Principle Study of Chain Propagation Steps in the Fischer−Tropsch Synthesis on Fe(100)

(2008) John M. H. Lo et al.   Journal of Physical Chemistry C