Sentence examples for intermolecular potential from inspiring English sources

The repulsive part of the intermolecular potential is essentially a manifestation of the overlap of the wavefunctions of the two species in conjunction with the Pauli exclusion principle.

The shape of the intermolecular potential energy curve shown in the illustration resembles that of the molecular potential energy curve in Figure 10.

Transferable intermolecular potential 3P.

Figure 6 Contour plots of total intermolecular potential.

The intermolecular potential is broken down according to the ideas of Weeks, Chandler, and Andersen (WCA).

Choosing an appropriate intermolecular potential that describes the interaction between molecules is very crucial in MD simulations.

Most of these efforts have been directed towards small molecule system modeling using intermolecular potentials.

The inverse problem of parameterizing intermolecular potentials given macroscopic transport and thermodynamic data is addressed.

In MD simulations, the fluid behaviour is described by the motion of the individual particles interacting with each other via intermolecular potentials (Koplik and Banavar 1995).

The present investigation started with a construction of intermolecular potentials between the zwitterions and water followed by Molecular Dynamics (MD) simulations of aqueous solutions.

We showcase the application of the computational tool to several chemical-relevant problems: force-field parameterization, with emphasis on nonbonded energy terms or intermolecular potentials, derivation of SRP for semiempirical Hamiltonians, and fittings of generic analytical functions.