Michael J. Frisch

TL;DR: In this article, the reaction field model is extended to include higher-order electrostatic interactions, and two new and efficient implementations of the polarizable continuum model (PCM) are described, which allow a more realistic specification of the solute cavity as well as infinite order electrostatics, and compare theoretical results to the experimentally known conformational equilibrium between syn and anti forms of furfuraldehyde and the C−C rotational barrier of (2-nitrovinyl)amine.

TL;DR: The potential surface can be discontinuous when there is bond breaking and forming closer than three bonds from the MM region and the behavior of ONIOM with electronic embedding can be more stable than QM/MM with electronicembedding.

TL;DR: In this paper, a new theory of solvent effects on the optical rotations of chiral molecules is presented, where the frequency-dependent electric dipole−magnetic dipole polarizability, βαβ(ν), is calculated using density functional theory (DFT).

TL;DR: In this paper, an alternative approach to the original Car-Parrinello method where the density matrix elements (instead of the molecular orbitals) are propagated together with the nuclear degrees of freedom is proposed.

TL;DR: In this article, an extended Lagrangian is used to propagate the density matrix in a basis of atom centered Gaussian functions, and the results of trajectory calculations obtained by this method are compared with the Born-Oppenheimer approach (BO), in which the density is converged at each step rather than propagated.