Molecular Complexity for Chemical Reactions

Molecular Dynamics of Chemical Reactions

Molecular beam and spectroscopic techniques allow detailed study of many dynamical properties of single reactive collisions. The chemical scope of these methods is now very wide and includes certain unimolecular and termolecular reactions as well as bimolecular reactions and energy transfer processes. Results for more than 50 families of A + BC — AB + C atom transfer reactions reveal simple imp...

Molecular Dynamics Simulations of Chemical Reactions for Use in Education

The computational power of computers available to students has increased to the point that it is now feasible to build interactive molecular simulations that can be used in education. In this paper, the simulation engine of an open source program called the Molecular Workbench (1), which can simulate thermodynamics of chemical reactions, is described. While calculating the time evolution of the...

International chemical identifier for chemical reactions

An open-access software for creating a unique, text-based identifier for reactions (RInChI) was developed by the Goodman group at the University of Cambridge, based on the IUPAC International Chemical Identifier (InChI) standard. RInChIs describe the substances (reactants, products, reagents and solvents) participating in a reaction with their respective InChIs. The structure of RInChIs is anal...

The Invariance of Molecular Topology in Chemical Reactions

There are two different pictures of molecular structure: the classical and the quantummechanical. The classical picture is naive-empirical and is the chemical one; it is connected with classical structural formulae, ball-and-stick models, the phenomenological Lewis concept and the Gillespy rules for prediction of molecular geometry. This picture now endures as the heuristic instrument for the p...

Chemical reactions.