In this work, we review the state of the art on approaches for the determination of reaction
networks and the real-time monitoring of reactions in complex chemical systems consisting …

Proposing and testing mechanistic hypotheses stands as one of the key applications of
contemporary computational chemistry. In the majority of computational mechanistic …

A multiple time-step integrator based on a dual Hamiltonian and a hybrid method combining
molecular dynamics (MD) and Monte Carlo (MC) is proposed to sample systems in the …

Graphical Abstract Description: A strategy for automatically exploring chemical space is
presented. The method efficiently combines graph theory and quantum-chemical techniques …

With the development of automated reaction discovery (ARD) methods as a tool to generate
and describe chemical reaction networks, the need for rapid and accurate screening of …

abstract In this work, we review the state of the art on approaches for the determination of
reaction networks and the real-time monitoring of reactions in complex chemical systems …

Computer simulations are an essential tool for the study of physical processes in a broad
range of fields including chemistry, biology, physics, engineering, finance, and geology …