Electronic wave function calculation is a fundamental task of computational quantum
chemistry. Knowledge of the wave function parameters allows one to compute physical and …

Methods of computational quantum chemistry provide accurate approximations of molecular
properties crucial for computer-aided drug discovery and other areas of chemical science …

FeRh-based alloys have attracted significant attention due to their magnetic phase transition
and significant magnetocaloric effects. These properties position them as promising …

The discovery of new catalysts is one of the significant topics of computational chemistry as it
has the potential to accelerate the adoption of renewable energy sources. Recently …

Computational modeling of disordered crystal structures is essential for the study of
composition–structure–property relations for many families of functional materials. Efficient …

The urban population interacts with service facilities on a daily basis. The information on
population-facilities interactions is considered when analyzing the current city organization …

Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used
and well-tried method of new materials design, the issues of its robustness, reliability, and …

abstract The discovery of new catalysts is one of the significant topics of computational
chemistry as it has the potential to accelerate the adoption of renewable energy sources …

Urban energy planning plays an important role in the national sustainable development
strategy. In recent years, urban energy planning has gradually received attention from the …