We introduce the localized pair model of electronic structure analysis and propose the two-electron reduced density matrix as an important interpretive tool in chemistry. Interelectronic probability distributions in position and momentum space are calculated for individual localized molecular orbita...

The probability density for the angle between the intracular (u) and extracular (R) coordinate vectors using both Hartree–Fock (HF) and explicitly correlated Kinoshita wave functions is presented. This angular density, A(θRu), and the angular-dependent intex density, X(R,u,θRu), are explored for...

LC-MS/MS-based screening of the dichloromethane extract of the gorgonian coral Pseudopterogorgia acerosa led to the isolation of a novel bis(pseudopterane) amine (1). The structural assignment of 1 was achieved by 1D and 2D NMR and mass spectrometry analysis. A biomimetic synthesis of 1 and the know...

The traditional techniques of transmission and attenuated total reflectance (ATR) spectroscopy for determining the optical constants of liquids are not practical or reliable for very strong absorption bands. Specular reflectance can be used in these cases, but for volatile liquids it is impossib...