VIBRATIONAL ENERGY FLOWS BETWEEN COUPLED MEMBRANES

Vibrational coupled cluster theory.

The theory and first implementation of a vibrational coupled cluster (VCC) method for calculations of the vibrational structure of molecules is presented. Different methods for introducing approximate VCC methods are discussed including truncation according to a maximum number of simultaneous mode excitations as well as an interaction space order concept is introduced. The theory is tested on c...

Static and lattice vibrational energy differences between polymorphs

Quantum free-energy calculations: Optimized Fourier path-integral Monte Carlo computation of coupled vibrational partition functions

The Fourier coefficient path-integral representation of the quantum density matrix is used to carry out direct, accurate calculations of coupled vibrational partition functions. The present implementation of the Fourier path-integral method incorporates two noteworthy features. First, we use a Gaussian in Fourier space as a probability density function, which is sampled using the Box-Muller alg...

Nonlinear Properties of Energy Transfer in Molecular Aggregates Coupled to a Vibrational Environment

Vibrational energy relaxation in proteins.

An overview of theories related to vibrational energy relaxation (VER) in proteins is presented. VER of a selected mode in cytochrome c is studied by using two theoretical approaches. One approach is the equilibrium simulation approach with quantum correction factors, and the other is the reduced model approach, which describes the protein as an ensemble of normal modes interacting through nonl...