Ongoing progress in synthetic biology, metabolic engineering, and catalysis continues to
produce a diverse array of advanced biofuels with complex molecular structure and …

Amines, a class of prototypical volatile organic compounds, have garnered considerable
interest within the context of atmospheric and combustion chemistry due to their substantial …

Identification of internal-rotation modes in the normal-mode analysis of complex molecules
is important for accurately describing the thermodynamic properties and kinetics of complex …

Recent developments in quantum embedding theories have provided attractive approaches
to correlated calculations for large systems. In this work, we extend our previous work [J …

The reliable calculation of phosphorescence energies of phosphor materials is at the core of
designing efficient phosphorescent organic light-emitting diodes (PhOLEDs). Therefore, it is …

nitropropane (1-NP), a potential advanced propellant and a fuel additive, is considered as a
suitable surrogate for understanding the combustion properties of nitro-alkanes. Here, the …

3-Pentanol is a potential alternative fuel or a green fuel additive for modern engines. The H-
abstraction reactions from 3-pentanol by H, CH3, HO2, and OH radicals are significant in the …

The accuracy of correlation energy recovered by coupled cluster single‐, double‐, and
perturbative triple‐excitations, CCSD (T), has led to the method being considered the gold …

In this work, a comprehensive study is performed to specify the contributions of H-
abstraction, addition and addition-dissociation reactions of methyl esters+ HO 2, particularly …

Biodiesel is a renewable and promising alternative to diesel with similar physicochemical
properties. To explore the feasibility of biodiesel in improving the combustion performance of …