The capabilities of the Crystal14 program are presented, and the improvements made with
respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses …

Background Disordered compounds are crucially important for fundamental science and
industrial applications. Yet most available methods to explore solid-state material properties …

CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express
crystalline orbitals (ie, Bloch functions). The use of atom-centered basis functions allows …

We report an application of our unbiased Monte Carlo approach to investigate
thermodynamic and electrochemical properties of lithiated manganese oxide in the …

Heat storage materials preserving large amounts of thermal energy over long time frames
enable the storage of waste energy from thermal energy generation or excess energy …

High-entropy rare-earth (RE) zirconates with pyrochlore structure were successfully
fabricated by pressureless and spark plasma sintering. RE 2 Zr 2 O 7 compound with …

We study the energetic stability and structural features of bimetallic metal–organic
frameworks. Such heterometallic MOFs, which can result from partial substitutions between …

In the quest for thinner and more efficient ferroelectric devices, Hf0. 5Zr0. 5O2 (HZO) has
emerged as a potential ultrathin and lead-free ferroelectric material. Indeed, when deposited …

One of the biggest obstacles to developing better zeolite-based catalysts is the lack of
methods for quantitatively locating light heteroatoms on the T-sites in zeolites. Titanium …

Generating irreducible site-occupancy configurations by taking advantage of crystal
symmetry is a ubiquitous method for the acceleration of disordered structure prediction …