The photochemistry of the ClO dimer (ClOOCl) plays a central role in the catalytic destruction of polar stratospheric ozone. In spite of decades of intense investigations, some of its laboratory photochemical data had not reached the desired accuracy to allow a reliable simulation of the stratospheric ozone loss until recently. Inevitable impurities in ClOOCl samples have obstructed conventiona...

We present a study of hydrogen at pressures higher than molecular dissociation using the coupled electron-ion Monte Carlo method. These calculations use the accurate reptation quantum Monte Carlo method to estimate the electronic energy and pressure while doing a Monte Carlo simulation of the protons. In addition to presenting simulation results for the equation of state over a large region of ...

Crystal engineering, the design of molecular solids, is the synthesis of functional solid-state structures from neutral or ionic building blocks, using intermolecular interactions in the design strategy. Hydrogen bonds, coordination bonds, and other less directed interactions define substructural patterns, referred to in the literature as supramolecular synthons and secondary building units. Cr...

The detailed behavior of many molecular processes in the cell, such as protein folding, protein complex assembly, and gene regulation, transcription and translation, can often be accurately captured by stochastic chemical kinetic models. We investigate a novel computational problem involving these models - that of finding the most-probable sequence of reactions that connects two or more states ...

We have observed the 492 GHz ground-state line of atomic carbon in the edge-on ionization fronts in M17 and .s1~0. y.te find that, contrary to expectation, the C I emission peaks farther into the molecular cloud from t~e Iomza~IO~ fro~t than does the CO. In fact the peak C I abundance in M17 occurs more than 60 mag of visual extmctton mto the cloud from the ionization front. Calculations of the...

overuse of chemical inputs and inappropriate use of water resources have caused unsustainability in most agricultural regions of marvdasht county in fars province. for an attainment of sustainable production of wheat, it is necessary to design appropriate communicational models for agricultural inputs and for water optimum usage, however, reviewing agricultural development literature revealed t...

In the past, the design of light-driven single molecule rotary motors has been mainly guided by the modification of their ground-state conformational properties. Further progress in this field is thus likely to be achieved through a detailed understanding of light-induced dynamics of the system and the ways of modulating it by introducing chemical modifications. In the present theoretical work,...

We have carried out a molecular line survey of the candidate massive protostar IRAS 23385+6053, covering a 27.2 GHz frequency range in the 330–360 GHz atmospheric window. We detected 27 lines originating from a total of 11 species. Over a third of the identified molecular lines are from the asymmetric top molecule methanol (CH3OH). We did not detect any emission from high-excitation lines or ty...

The nuclear spin dependence of the chemical reaction H(3)(+)+ H(2) → H(2) + H(3)(+) has been studied in a hollow cathode plasma cell. Multipass infrared direct absorption spectroscopy has been employed to monitor the populations of several low-energy rotational levels of ortho- and para-H(3)(+) (o-H(3)(+) and p-H(3)(+)) in hydrogenic plasmas of varying para-H(2) (p-H(2)) enrichment. The ratio o...

A rapidly growing area of modern pharmaceutical research is the prediction of aqueous solubility of drug-sized compounds from their molecular structures. There exist many different reasons for considering this physico-chemical property as a key parameter: the design of novel entities with adequate aqueous solubility brings many advantages to preclinical and clinical research and development, al...