Design of hydrogen storage materials using all-electron mixed-basis method

Effect of a nickel dimer on the dissociation dynamics of a hydrogen molecule

Pseudopotential hyperfine calculations through perturbative core-level polarization

first-principles calculations of hyperfine parameters with the all-electron mixed-basis method

Using first-principles results to calculate finite-temperature thermodynamic properties of the Nb-Ni mju phase in the Bragg-Williams approximation

Dynamics and equation of State of Hydrogen Clathrate Hydrate as a function of Cage Occupation

Intermolecular potential for methane in zeolite A and Y: Adsorption isotherm and related properties

First Principles Based Design and Experimental Evidence for a ZnO-Based Ferromagnet at Room Temperature

Theoretical study of hydrogen clathrate hydrates