An empirical molecular mechanics force field has been built for the [Fe (pyrazine)][Ni (CN) 4]
spin crossover complex using Raman spectroscopic and nuclear inelastic scattering data …

We present an interpretation of Fermi‐orbital descriptors (FODs) and argue that these
descriptors carry chemical bonding information. We show that a bond order derived from …

The borohydrides of zirconium (Zr (BH4) 4) and hafnium (Hf (BH4) 4) have been prepared
by solid state metatheses. The crystal structures were determined slightly below their melting …

A consistent thermodynamic description of the Li-Si system and its extension to the Li-Si-H
system is developed based on comprehensive Calphad-type assessment of all pertinent …

The heat capacities of NaPF6 and KPF6 were measured in a broad temperature range using
differential scanning calorimetry. The suitability of applying a modified Neumann Kopp rule …

The hydrogen absorption equilibria have been investigated to determine the enthalpy of
formation of the lithium rich silicides Li 17 Si 4, Li 16.42 Si 4 and Li 13 Si 4. For the …

In the equilibrium model of the solid surface–adatom system, including a three-dimensional
interfacial surface, changes in surface properties are considered, taking into account the …

The adsorption, electronic, and thermodynamic properties of the 2× 2× 1 and 3× 3× 1
supercells of the binary compounds () of the Si–C–Li system were studied using the density …

This work presents the heat capacity of four lithium stannides Li 17 Sn 4, Li 7 Sn 2, Li 13 Sn
5 and Li 7 Sn 3 covering a temperature range from (2 to 865) K. Two different calorimeters …

The diffusion of Li in bulk Si and crystalline LiSi is investigated over a wide range of
temperatures employing first-principles calculations based on density functional theory …