Mineral transformation and soot formation are the two governing mechanisms for fine
particle formation in the early stage of coal combustion. The interaction between the …

In the present work, we investigate how nuclear quantum effects modify the temperature
dependent rate constants and, consequently, the activation energies in unimolecular …

Direct dynamics simulations, utilizing the RM1 semiempirical electronic structure theory,
were performed to study the thermal dissociation of the doubly protonated tripeptide …

Ion-exchanged Na (INa) and adsorbed Na (ANa) concentrations have significant impact on
the physicochemical properties of coal-derived aerosol, and product yields of soot and tar …

In the present work we have investigated mechanisms of gas phase unimolecular
dissociation of a relatively simple dipeptide, the di-proline anion, by means of chemical …

On-the-fly dynamics simulations are performed for the reaction of catechol+ O3. The post
transition state (TS) dynamics is studied at temperatures of 400 and 500 K. The PM7 …

Classical chemical dynamics simulations were performed to study the intramolecular and
unimolecular dissociation dynamics of the benzene dimer, Bz2→ 2 Bz. The dissociation of …

Chemical dynamics simulations are performed to study the unimolecular dissociation of the
benzene (Bz)–hexafluorobenzene (HFB) complex at five different temperatures ranging from …

Chemical dynamics simulations were performed to investigate collisional energy transfer
from highly vibrationally excited azulene (Az*) in a N2 bath. The intermolecular potential …

Intermolecular energy transfer for the vibrationally excited propylbenzene cation (C9H12+)
in a helium bath was studied with chemical dynamics simulations. The bond energy bond …