Journal of the American Chemical Society 

About: Journal of the American Chemical Society is an academic journal published by American Chemical Society. The journal publishes majorly in the area(s): Catalysis & Medicine. It has an ISSN identifier of 0002-7863. Over the lifetime, 189424 publications have been published receiving 12668124 citations. The journal is also known as: American Chemical Society. Journal & JACS.

The adsorption of gases on plane surfaces of glass, mica and platinum.

Abstract: solutions investigated, the absorption index diminishing approximately 1% for a rise in temperature of one degree. 6. In liquid ammonia rough measurements of concentration showed the absorption index to be proportional to the total concentration of metal. 7. In methylamine the absorption index, at the wave length of the band maximum is also proportional to the total concentration of metal. At shorter wave lengths, however, deviations were observed, the absorption increasing more rapidly with concentration than Beers’ law would demand. The ratio of the absorption index a t 650pp to that a t 53opp increases not only with increasing concentration of the metal but also with increasing concentration of the reaction product of the metal with methylamine, and probably also with increasing temperature. 8. These observations can be accounted for by the following hypotheses: The color in all cases is due to electrons combined with the solvent. In ammonia the dissociation of the metal into electrons is nearly complete, and the concentration of electrons uncombine4 with solvent is negligible compared with that of the solvated electrons. In other words, the solvation of the electrons is nearly complete. In methylamine, on the other hand, the concentration of un-ionized metal is no longer negligible and is responsible for the increased absorption a t the shorter wave lengths. The solvation of the electrons in methylamine is incomplete and diminishes as the temperature is increased.

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

Abstract: Two organolead halide perovskite nanocrystals, CH3NH3PbBr3 and CH3NH3PbI3, were found to efficiently sensitize TiO2 for visible-light conversion in photoelectrochemical cells. When self-assembled on mesoporous TiO2 films, the nanocrystalline perovskites exhibit strong band-gap absorptions as semiconductors. The CH3NH3PbI3-based photocell with spectral sensitivity of up to 800 nm yielded a solar energy conversion efficiency of 3.8%. The CH3NH3PbBr3-based cell showed a high photovoltage of 0.96 V with an external quantum conversion efficiency of 65%.

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

Abstract: We present the derivation of a new molecular mechanical force field for simulating the structures, conformational energies, and interaction energies of proteins, nucleic acids, and many related organic molecules in condensed phases. This effective two-body force field is the successor to the Weiner et al. force field and was developed with some of the same philosophies, such as the use of a simple diagonal potential function and electrostatic potential fit atom centered charges. The need for a 10-12 function for representing hydrogen bonds is no longer necessary due to the improved performance of the new charge model and new van der Waals parameters. These new charges are determined using a 6-31G* basis set and restrained electrostatic potential (RESP) fitting and have been shown to reproduce interaction energies, free energies of solvation, and conformational energies of simple small molecules to a good degree of accuracy. Furthermore, the new RESP charges exhibit less variability as a function of the molecular conformation used in the charge determination. The new van der Waals parameters have been derived from liquid simulations and include hydrogen parameters which take into account the effects of any geminal electronegative atoms. The bonded parameters developed by Weiner et al. were modified as necessary to reproduce experimental vibrational frequencies and structures. Most of the simple dihedral parameters have been retained from Weiner et al., but a complex set of 4 and yj parameters which do a good job of reproducing the energies of the low-energy conformations of glycyl and alanyl dipeptides has been developed for the peptide backbone.