Hydrogen transfer reactions play an important role throughout chemistry and biology. In
general, hydrogen transfer reactions encompass proton and hydride transfer, which are …

It is customary1 to analyze a chemical process as a series of several elementary reaction
steps. In every elementary step, a transformation takes place from one minimum on the …

A method is presented for determining activation free energies in complex molecular
systems. The method relies on knowledge of the minimum energy path and bases the …

Activated processes can be studied in the molecular dynamics (MD) approach by imposing
a mechanical constraint on the corresponding reaction coordinate and by performing a kind …

Titin, an important constituent of vertebrate muscles, is a protein of the order of a micrometer
in length in the folded state. Atomic force microscopy and laser tweezer experiments have …

Most processes occurring in a system are determined by the relative free energy between
two or more states because the free energy is a measure of the probability of finding the …

In reaction rate theory one is interested in the free energy, A, of a reacting system as a
function of some internal coordinate of the system, the reaction coordinate (xi), which …

We studied the solvation structures of the divalent metal cations Mg 2+ and Ca 2+ in ambient
water by applying a Car-Parrinello-based constrained molecular dynamics method. By …

We present a first principles study of the Ziegler− Natta MgCl2-supported polymerization of
ethylene in the framework of the Car-Parrinello approach. In particular we investigate the …

A molecular‐dynamics study of a model for AH− B⇄ A−− H+ B reactions in liquid
chloromethane is presented. The parameters of the model are fitted to those of typical OH–N …