Abstract In this article, we present a stand-alone, versatile and flexible code named Shermo for calculating various thermochemistry data. This is compatible with mainstream quantum chemistry codes, has many unique advantages: The output information very clear easy to read; thermodynamic quantities can be fully decomposed contributions of sources gain deeper insight; temperature pressure conven...

Chemical modelling serves two purposes in dynamical models: accounting for the effect of microphysics on dynamics and providing observable signatures. Ideally, former must be done as part hydrodynamic simulation but this comes with a prohibitive computational cost which leads to many simplifications being used practice. To produce statistical emulator that replicates full chemical model capable...

Pyrophosphate prototypes such as methyl triphosphate and methyl diphosphate molecules in their different protonation states have been investigated at high levels of quantum chemical calculations. The optimized geometries, the thermochemistry of the hydrolysis and the molecular orbitals contributing to the high energy of these compounds have been analyzed. These investigations provide insights i...

The aims of this study were (1) to determine the effectiveness application a contextual approach subject matter thermochemistry onstudent achievement in odd semester students class XI Science at Warta-Bakti High School Kefamenanu. (2) Knowing whether or not there is relations between, self-concept and student creativity by applying approach, IPA SMA (3) Determine an influence on thermochemistry...

Cyclohexadienes (CHDs) are important intermediates in the pyrolysis and oxidation of many C6 cyclic hydrocarbons. Under combustion relevant conditions, these dienes may either eliminate H2 directly or lose H atoms sequentially to produce first aromatic ring, i.e., benzene. This is one major reaction pathways for formation benzene from Despite its importance PAH soot process, chemistry CHD has a...