Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

The discovery and development of novel materials in the field of energy are essential to
accelerate the transition to a low-carbon economy. Bringing recent technological …

We propose and discuss an efficient scheme for the in silico sampling for parts of the
molecular chemical space by semiempirical tight-binding methods combined with a meta …

The field of predictive chemistry relates to the development of models able to describe how
molecules interact and react. It encompasses the long-standing task of computer-aided …

With rapid recent advances in quantum technology, we are close to the threshold of
quantum devices whose computational powers can exceed those of classical …

As more data are introduced in the building of models of chemical reactivity, the mechanistic
component can be reduced until 'big data'applications are reached. These methods no …

Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

N2 is fixed as NH3 industrially by the Haber–Bosch process under harsh conditions,
whereas biological nitrogen fixation is achieved under ambient conditions, which has …

The area of reaction mechanism discovery simulation has taken considerable strides in
recent years. Novel methods that make hypotheses for elementary steps and …

For the investigation of chemical reaction networks, the identification of all relevant
intermediates and elementary reactions is mandatory. Many algorithmic approaches exist …