Researchers at Innovene, the University of San Antonio, and the University of California, Irvine, and Accelrys have used MS Modeling’s DMol, VAMP, and Discover codes to study the effect of aggregation and oxidation on the optical absorption of eumelanin oligomeric sheets. The oligomeric hypothesis is supported by Atomic Force Microscopy (AFM) characterizations of synthetic eumelanins, formed by...

by analyzing the zero-field-splitting parameters and of cr2+ (3d4) ion located at tetrahedral site in znse crystal, the local structure distortion and absorption spectra around cr2+ in znse: cr2+ system have been calculated on the basis of the complete energy matrix for the d4 configuration within the strong-filed-representation. it is shown that there exists an expansion distortion in the loca...

In this paper, we show for the first time that ultrafast light illumination can induce an unusually broad transient optical absorption (TA), spanning of ≈ 200 nm in the sub-bandgap region of chalcogenide GeSe2 thin films, which we interpret as being a manifestation of creation and annihilation of light induced defects. Further, TA in ultrashort time scales show a maximum at longer wavelength, h...

A novel set of molecular descriptors suitable for use in quantitative structure-activity relationships and related methods is described. These descriptors are a smooth and interpretable representation of atomic physicochemical property values and intramolecular atom pair distances. Distance atomic physicochemical parameter energy relationships (DAPPER), a novel structure-activity relationship (...

18 19 20 21 22 23 24 Article history: Received 9 December 2013 Received in revised form 10 January 2014 Accepted 10 January 2014 Available online xxxx