Chemical reactions are often modeled as continuous differential equations with reaction rates related to chemical concentrations (law of mass action). As many have pointed out (e.g., Gillespie, Lok, ...

Computational chemistry generally tries to reproduce experimental reality, but a new study suggests that in the future, the situation may be reversed. The study is one of the first to meet a ...

Managing the overwhelming numbers of molecular states and interactions is a fundamental obstacle to building predictive models of biological systems. Here we introduce the Network-Free Stochastic ...

Computer simulations are most often used as a guide, so chemists can more efficiently work out the exact details of a general reaction idea they have in mind — much like a compass helps guide an ...

(Nanowerk News) NEC Corporation announced that it succeeded in the world's first simulation-based prediction of laser-induced photochemical reactions that can efficiently eject a hydrogen atom from a ...