β Scribed by I. Ts. Lyast; B. Ya. Ladyzhinskii
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract In this article, we advance the foundations of a strategy to develop a molecular mechanics method based not on classical mechanics and force fields but entirely on quantum mechanics and localized electronβpair orbitals, which we call quantum molecular mechanics (QMM). Accordingly, we in
## Abstract We report on an implementation of quantum mechanical density functional calculations carried out in a dielectric medium. The dielectric medium is introduced by integrating the solution of the PoissonβBoltzmann equations into the density functional calculation. The calculations are carri
An improved version of the "marching-cube" method' is proposed for molecular surface triangulation. This new algorithm involves fewer and simpler basic building blocks and avoids the artificial gaps of the original one. Moreover, to make it applicable to the boundary element method, the procedures f