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

Importance of re-oxidation of palladium by interaction with lanthana for propane combustion over Pd/Al2O3 catalyst

(2012) Min Li et al.   CATALYSIS TODAY

Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution

(2012) Susanna Monti et al.   Journal of Physical Chemistry C

Active Surface Oxygen for Catalytic CO Oxidation on Pd(100) Proceeding under Near Ambient Pressure Conditions

(2012) Ryo Toyoshima et al.   Journal of Physical Chemistry Letters

Palladium nanoparticles encapsulated in porous silica shells: an efficient and highly stable catalyst for CO oxidation

(2012) Ye Xu et al.   RSC Advances

Diffusional exchange of isotopes in a metal hydride sphere

(2011) Scott C. James et al.   CHEMICAL ENGINEERING SCIENCE

Electronic structure and equation of state of PdO2 from ab initio

(2011) Samir F. Matar et al.   CHEMICAL PHYSICS LETTERS

Development of Interatomic ReaxFF Potentials for Au–S–C–H Systems

(2011) Tommi T. Järvi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF Grand Canonical Monte Carlo simulation of adsorption and dissociation of oxygen on platinum (111)

(2011) Paolo Valentini et al.   SURFACE SCIENCE

Surface structural evolution during the thermal decomposition of a PdO(101) thin film

(2011) Jose A. Hinojosa et al.   SURFACE SCIENCE

Precursor-mediated dissociation of n-butane on a PdO(101) thin film

(2010) Jason F. Weaver et al.   CATALYSIS TODAY

Methane oxidation on Pd–Ceria: A DFT study of the mechanism over PdxCe1−xO2, Pd, and PdO

(2010) Adam D. Mayernick et al.   JOURNAL OF CATALYSIS

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 Transferable Reactive Force Field for Cobalt

(2010) Matthew R. LaBrosse et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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 of a Reactive Force Field for Iron−Oxyhydroxide Systems

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

Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers

(2010) Carlos F. Sanz-Navarro et al.   Journal of Physical Chemistry C

Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces

(2010) Jason Quenneville et al.   Journal of Physical Chemistry C

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

Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition

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

The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOxCatalyst

(2009) Kimberly Chenoweth et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Atomistic modeling of H absorption in Pd nanoparticles

(2009) M. Ruda et al.   JOURNAL OF ALLOYS AND COMPOUNDS

A first-principles study of bulk oxide formation on Pd(100)

(2009) Nicola Seriani et al.   JOURNAL OF CHEMICAL PHYSICS

Subsurface Incorporation of Oxygen into Palladium(111): A Theoretical Study of Energetics and Kinetics

(2009) Ernst D. German et al.   Journal of Physical Chemistry C

Lack of surface oxide layers and facile bulk oxide formation on Pd(110)

(2009) R. Westerström et al.   PHYSICAL REVIEW B

Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

(2009) Nicholas E. Singh-Miller et al.   PHYSICAL REVIEW B

Water adsorption on stepped ZnO surfaces from MD simulation

(2009) David Raymand et al.   SURFACE SCIENCE

ReaxFF Reactive Force Field for the Y-Doped BaZrO3Proton Conductor with Applications to Diffusion Rates for Multigranular Systems

(2008) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia

(2008) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets

(2008) Carlos F. Sanz-Navarro et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Methane Activation and Oxygen Vacancy Formation over CeO2 and Zr, Pd Substituted CeO2 Surfaces

(2008) Adam D. Mayernick et al.   Journal of Physical Chemistry C

Step-Orientation-Dependent Oxidation: From 1D to 2D Oxides

(2008) J. Klikovits et al.   PHYSICAL REVIEW LETTERS

Adsorption and abstraction of oxygen atoms on Pd(111): Characterization of the precursor to PdO formation

(2008) Heywood H. Kan et al.   SURFACE SCIENCE

A reactive force field (ReaxFF) for zinc oxide

(2008) David Raymand et al.   SURFACE SCIENCE