First-principles molecular dynamics study of the structure and dynamic behavior of liquidLi4BN3H10

Hydrogen Desorption Behavior of Nickel-Chloride-Catalyzed Stoichiometric Li4BN3H10

(2009) F. E. Pinkerton et al.   Journal of Physical Chemistry C

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Crystal structure and phonon instability of high-temperatureβ-Ca(BH4)2

(2009) Young-Su Lee et al.   PHYSICAL REVIEW B

Superionicity in the hydrogen storage materialLi2NH: Molecular dynamics simulations

(2009) C. Moysés Araújo et al.   PHYSICAL REVIEW B

Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials

(2008) S. A. Shevlin et al.   CHEMICAL SOCIETY REVIEWS

Structures and Crystal Chemistry of Li2BNH6and Li4BN3H10

(2008) Hui Wu et al.   CHEMISTRY OF MATERIALS

High-Resolution Raman Spectroscopy Study of Phonon Modes in LiBH4and LiBD4

(2008) A.-M. Racu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Discovery of novel hydrogen storage materials: an atomic scale computational approach

(2008) C Wolverton et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Predicting Enthalpies of Molecular Substances: Application toLiBH4

(2008) N. A. Zarkevich et al.   PHYSICAL REVIEW LETTERS

First-Principles Prediction of a Ground State Crystal Structure of Magnesium Borohydride

(2008) V. Ozolins et al.   PHYSICAL REVIEW LETTERS

Vacancy-mediated dehydrogenation of sodium alanate

(2008) H. Gunaydin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA