About: Coupling is a(n) research topic. Over the lifetime, 36409 publication(s) have been published within this topic receiving 356175 citation(s).
15 Oct 1984-Journal of Chemical Physics
Abstract: 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 studying transport properties in nonequilibrium MD A method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling The method is easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints The influence of coupling time constants on dynamical variables is evaluated A leap‐frog algorithm is presented for the general case involving constraints with coupling to both a constant temperature and a constant pressure bath
01 Feb 1980-
01 Jan 1959-Journal of Chemical Physics
Abstract: The valence‐bond theory for the contact electron‐spin coupling of nuclear magnetic moments is used to calculate the proton‐proton, proton‐fluorine, and fluorine‐fluorine coupling constants in ethanic and ethylenic molecules. A considerable simplification is introduced into the theory by approximations which reduce the problem to one involving only a small number of electrons and canonical structures. The agreement between calculated and experimental values is such as to demonstrate that the mechanism considered is the one of primary importance for the nuclear coupling in the compounds studied. Of particular interest is the theoretical confirmation of the observation that in ethylenic compounds the trans coupling between nuclei (HH, HF, FF) is considerably larger than cis coupling.
01 Jul 1965-
01 Dec 1982-Journal of the American Chemical Society