reliability wiener number is a modification of the original wiener number in which probabilities are assigned to edges yielding a natural model in which there are some (or all) bonds in the molecule that are not static. various probabilities naturally allow modelling different types of chemical bonds because chemical bonds are of different types and it is well-known that under certain condition...

Abstract The second quantum revolution is all about exploiting the nature of atoms and molecules to execute information processing tasks. To boost this growing endeavor by anticipating key role chemistry therein, our work establishes a framework for systematically exploring, quantifying dissecting correlation effects in molecules. By utilizing geometric picture states we compare—on unified basi...

Detailed chemical kinetic modeling based on computational quantum chemistry has been quite successful in making quantitative predictions about some systems, particularly the combustion of small hydrocarbons and certain areas of atmospheric chemistry. The gas phase chemistry of many processes in high-temperature inorganic systems, from materials synthesis to propulsion to waste incineration, cou...