Reactive force field simulation of proton diffusion in BaZrO3using an empirical valence bond approach

Materials challenges toward proton-conducting oxide fuel cells: a critical review

(2010) Emiliana Fabbri et al.   CHEMICAL SOCIETY REVIEWS

Oxide-ion and proton conducting electrolyte materials for clean energy applications: structural and mechanistic features

(2010) Lorenzo Malavasi et al.   CHEMICAL SOCIETY REVIEWS

The effect of yttrium dopant on the proton conduction pathways of BaZrO3, a cubic perovskite

(2010) Maria A. Gomez et al.   JOURNAL OF CHEMICAL PHYSICS

Defect chemistry and proton-dopant association in BaZrO3 and BaPrO3

(2010) Stephen J. Stokes et al.   JOURNAL OF MATERIALS CHEMISTRY

Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite

(2010) D. Spagnoli et al.   PHYSICAL REVIEW B

Lattice Dynamics from Force-Fields as a Technique for Mineral Physics

(2010) J. D. Gale et al.   Reviews in Mineralogy & Geochemistry

Using Neutron Spin−Echo To Investigate Proton Dynamics in Proton-Conducting Perovskites†

(2009) Maths Karlsson et al.   CHEMISTRY OF MATERIALS

Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum mechanics

(2009) Boris Merinov et al.   JOURNAL OF CHEMICAL PHYSICS

Isothermal-isobaric molecular dynamics using stochastic velocity rescaling

(2009) Giovanni Bussi et al.   JOURNAL OF CHEMICAL PHYSICS

AM05 Density Functional Applied to the Water Molecule, Dimer, and Bulk Liquid†

(2009) Ann E. Mattsson et al.   Journal of Chemical Theory and Computation

Investigating Hydroxide Anion Interfacial Activity by Classical and Multistate Empirical Valence Bond Molecular Dynamics Simulations

(2009) Collin D. Wick et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A multistate empirical valence bond model for solvation and transport simulations of OH− in aqueous solutions

(2009) Ivan S. Ufimtsev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ground state structure ofBaZrO3: A comparative first-principles study

(2009) Ante Bilić et al.   PHYSICAL REVIEW B

Stochastic thermostats: comparison of local and global schemes

(2008) Giovanni Bussi et al.   COMPUTER PHYSICS COMMUNICATIONS

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

A Modified MSEVB Force Field for Protonated Water Clusters†

(2008) R. Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulation of proton diffusion in In-doped CaZrO3

(2008) Ante Bilić et al.   SOLID STATE IONICS

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport†

(2007) Yujie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B