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  1. First-principles calculations of the electronic structure, chemical bonding, and thermodynamic properties of USiO4
  2. Mechanical, Dynamical and Thermodynamic Properties of Al-3wt%Mg from First Principles
  3. Electronic, vibrational and thermodynamic properties of Ca10(AsO4)6(OH)2: first principles study
  4. Laser cooling of BH and GaF: insights from an ab initio study
  5. Investigation of the reactions of U, U+and U2+with ammonia: mechanisms and topological analysis