A comprehensive analysis of adsorption strength, average molecular orientation, and absolute molecular direction for p-nitrophenol at solid-air, solid-liquid, and liquid-air interfaces is obtained from the nearresonant optical second harmonic generation (SHG) from the interface. Perturbation theory calculations of the molecular nonlinear polarizability tensor elements using *-electron wave func...

A description is given of a method to calculate the electron transfer reorganization energy (lambda) in proteins using the linear or nonlinear Poisson-Boltzmann (PB) equation. Finite difference solutions to the linear PB equation are then used to calculate lambda for intramolecular electron transfer reactions in the photosynthetic reaction center from Rhodopseudomonas viridis and the ruthenated...

The total photodisintegration cross sections of three–body nuclei are calculated with semirealistic NN potentials below pion threshold. Full final state interaction with Coulomb force is taken into account via the Lorentz integral transform method. The experimental total cross sections are well described and the sum rule σ−1( 3H) agrees with elastic electron scattering data. The calculated 3He ...