A reactive force field for lithium–aluminum silicates with applications to eucryptite phases

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 ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

(2010) Obaidur Rahaman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Elastic constants ofβ-eucryptite studied by density functional theory

(2010) Badri Narayanan et al.   PHYSICAL REVIEW B

First-principles study on the structural, elastic, and electronic properties of γ-LiAlO2

(2009) S.Q. Wu et al.   COMPUTATIONAL MATERIALS SCIENCE

Parametrization of a reactive force field for aluminum hydride

(2009) J. G. O. Ojwang et al.   JOURNAL OF CHEMICAL PHYSICS

In SituRaman Indentation of β-Eucryptite: Characterization of the Pressure-Induced Phase Transformation

(2009) Timothy Jochum et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Modeling the sorption dynamics of NaH using a reactive force field

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

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

Influence of Temperature and Anisotropic Pressure on the Phase Transitions inα-Cristobalite

(2008) Davide Donadio et al.   PHYSICAL REVIEW LETTERS

A reactive force field (ReaxFF) for zinc oxide

(2008) David Raymand et al.   SURFACE SCIENCE