The calculation of rate coefficients is a discipline of nonlinear science of importance to much
of physics, chemistry, engineering, and biology. Fifty years after Kramers' seminal paper on …

How the canonical distribution is realized in simulations based on deterministic dynamical
equations is explained in this review. Basic formulations and their recent extensions of two …

Enhancing the energy stored and power delivered by layered materials relies strongly on
improved understanding of the intricate interplay of electrolyte ions, solvents, and electrode …

In molecular dynamics (MD) simulations the need often arises to maintain such parameters
as temperature or pressure rather than energy and volume, or to impose gradients for …

A molecular dynamics simulation method which can generate configurations belonging to
the canonical (T, V, N) ensemble or the constant temperature constant pressure (T, P, N) …

Three recently proposed constant temperature molecular dynamics methods by:(i) Nose
(Mol. Phys., to be published);(ii) Hoover et al.[Phys. Rev. Lett. 48, 1818 (1982)], and Evans …

Nosé has modified Newtonian dynamics so as to reproduce both the canonical and the
isothermal-isobaric probability densities in the phase space of an N-body system. He did this …

We derive equilibrium fluctuation expressions for the linear response of many body systems
thermostated by the Nose-Hoover thermostat. We show that in the thermodynamic limit this …

During the 1980's there were many developments regarding the nonequilibrium statistical
mechanics of dense classical atomic fluids. These developments have had a major impact …

During recent decades it has become feasible to simulate the dynamics of molecular
systems on a computer. The method of molecular dynamics (MD) solves Newton's equations …