Kinetics of elementary reactions in low-temperature autoignition chemistry
Advanced low-temperature combustion concepts that rely on compression ignition have
placed new technological demands on the modeling of low-temperature oxidation in general …
placed new technological demands on the modeling of low-temperature oxidation in general …
Chemical kinetics of cyclic ethers in combustion
LS Tran, O Herbinet, HH Carstensen… - Progress in Energy and …, 2022 - Elsevier
Abstract Cyclic Ethers (CEs) belong to a class of compounds of importance to understand
the chemistry of both the engine auto-ignition of hydrocarbon fuels and the combustion of …
the chemistry of both the engine auto-ignition of hydrocarbon fuels and the combustion of …
Benzene decomposition by non-thermal plasma: A detailed mechanism study by synchrotron radiation photoionization mass spectrometry and theoretical calculations
Non-thermal Plasma (NTP) catalysis is considered as one of the most promising
technologies to address a wide range of environmental needs, such as volatile organic …
technologies to address a wide range of environmental needs, such as volatile organic …
The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene
Butenes are intermediates ubiquitously formed by decomposition and oxidation of larger
hydrocarbons (eg alkanes) or alcohols present in conventional or reformulated fuels. In this …
hydrocarbons (eg alkanes) or alcohols present in conventional or reformulated fuels. In this …
A comprehensive experimental and modeling study of isobutene oxidation
Isobutene is an important intermediate in the pyrolysis and oxidation of higher-order
branched alkanes, and it is also a component of commercial gasolines. To better understand …
branched alkanes, and it is also a component of commercial gasolines. To better understand …
Gaussian-4 theory
LA Curtiss, PC Redfern, K Raghavachari - The Journal of chemical …, 2007 - pubs.aip.org
The Gaussian-4 theory (G4 theory) for the calculation of energies of compounds containing
first-(Li–F), second-(Na–Cl), and third-row main group (K, Ca, and Ga–Kr) atoms is …
first-(Li–F), second-(Na–Cl), and third-row main group (K, Ca, and Ga–Kr) atoms is …
Gaussian-4 theory using reduced order perturbation theory
LA Curtiss, PC Redfern, K Raghavachari - The Journal of chemical …, 2007 - pubs.aip.org
Two modifications of Gaussian-4 (G4) theory [LA Curtiss et al, J. Chem. Phys. 126, 084108
(2007)] are presented in which second-and third-order perturbation theories are used in …
(2007)] are presented in which second-and third-order perturbation theories are used in …
Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation
V Barone - The Journal of chemical physics, 2004 - pubs.aip.org
This paper compares harmonic and anharmonic zero-point energies and thermodynamic
functions for a number of molecules of small and medium size. Anharmonic corrections …
functions for a number of molecules of small and medium size. Anharmonic corrections …
The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential
JA Miller, SJ Klippenstein - The Journal of Physical Chemistry A, 2003 - ACS Publications
Using a combination of electronic-structure methods, we have explored in some detail the
regions of the C6H6 potential that are important for describing the recombination of …
regions of the C6H6 potential that are important for describing the recombination of …
On the effectiveness of CCSD (T) complete basis set extrapolations for atomization energies
The leading cause of error in standard coupled cluster theory calculations of thermodynamic
properties such as atomization energies and heats of formation originates with the truncation …
properties such as atomization energies and heats of formation originates with the truncation …