Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation

Development of a ReaxFF potential for Pd/O and application to palladium oxide formation

(2013) Thomas P. Senftle et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption and Diffusion of Oxygen Atoms on a Pt(211) Stepped Surface

(2013) Takafumi Ogawa et al.   Journal of Physical Chemistry C

Coverage-Dependent Adsorption at a Low Symmetry Surface: DFT and Statistical Analysis of Oxygen Chemistry on Kinked Pt(321)

(2013) J. M. Bray et al.   TOPICS IN CATALYSIS

Thermodynamics and Hysteresis of Oxide Formation and Removal on Platinum (111) Surfaces

(2012) Edward F. Holby et al.   Journal of Physical Chemistry C

How low can you go? Minimum energy pathways for O2 dissociation on Pt(111)

(2012) J.-S. McEwen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires

(2011) Christopher R. Iacovella et al.   ACS Nano

Potential Energy Surfaces for Oxygen Adsorption, Dissociation, and Diffusion at the Pt(321) Surface

(2011) J. M. Bray et al.   LANGMUIR

Oxidation of stepped Pt(111) studied by x-ray photoelectron spectroscopy and density functional theory

(2011) Jochen Bandlow et al.   PHYSICAL REVIEW B

Oxidation of Pt(111) under Near-Ambient Conditions

(2011) D. J. Miller et al.   PHYSICAL REVIEW LETTERS

Molecular dynamics simulation of O2 sticking on Pt(111) using the ab initio based ReaxFF reactive force field

(2010) Paolo Valentini et al.   JOURNAL OF CHEMICAL PHYSICS

The study of oxygen molecules on Pt (111) surface with high resolution x-ray photoemission spectroscopy

(2010) Yong Su Kim et al.   JOURNAL OF CHEMICAL PHYSICS

Low O2 dissociation barrier on Pt(111) due to adsorbate–adsorbate interactions

(2010) D. J. Miller et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces

(2010) Kaushik Joshi et al.   JOURNAL OF MATERIALS CHEMISTRY

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases

(2010) Adri C. T. van Duin 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

Reactive forcefield for simulating gold surfaces and nanoparticles

(2010) John A. Keith et al.   PHYSICAL REVIEW B

Density functional theory study of the initial oxidation of the Pt(111) surface

(2009) Jeffery M. Hawkins et al.   PHYSICAL REVIEW B

Associative desorption of adsorbed oxygen promoted by translational energy of incident O2 molecules

(2009) Yuta Yokoyama et al.   SURFACE SCIENCE

Water adsorption on stepped ZnO surfaces from MD simulation

(2009) David Raymand et al.   SURFACE SCIENCE

Development of a ReaxFF description for gold

(2008) T. T. Järvi et al.   EUROPEAN PHYSICAL JOURNAL B

Thermodynamics of Environment-Dependent Oxygen Chemisorption on Pt(111)

(2008) Rachel B. Getman et al.   Journal of Physical Chemistry C

STM study of high-coverage structures of atomic oxygen on Pt(111): p(2×1) and Pt oxide chain structures

(2008) Sunil P. Devarajan et al.   SURFACE SCIENCE

A reactive force field (ReaxFF) for zinc oxide

(2008) David Raymand et al.   SURFACE SCIENCE