Vast progress in the area of computational chemistry has been achieved in the last decade of the 20th century. Theoretical methods such as quantum mechanics, mo

There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger mol

Vast progress in the area of computational chemistry has been achieved in the last decade. Theoretical methods such as quantum mechanics, molecular dynamics and

There are strong indications that, in the 21st century, computational chemistry will be a prime research tool not only for the basic sciences but also for the l

The gap between experimental objects and models for calculations in chemistry is being bridged. The size of experimental nano-objects is decreasing, while relia