EStokTP: electronic structure to temperature-and pressure-dependent rate constants—a code for automatically predicting the thermal kinetics of reactions

C Cavallotti, M Pelucchi, Y Georgievskii… - Journal of chemical …, 2018 - ACS Publications
A priori rate predictions for gas phase reactions have undergone a gradual but dramatic
transformation, with current predictions often rivaling the accuracy of the best available …

Shock-tube and modeling study of methane pyrolysis and oxidation

Y Hidaka, K Sato, Y Henmi, H Tanaka, K Inami - Combustion and flame, 1999 - Elsevier
Methane pyrolysis and oxidation were studied behind reflected shock waves in the
temperature range 1350–2400 K at pressures of 1.6 to 4.4 atm. Methane decay in both the …

[图书][B] Ultraviolet spectroscopy and UV lasers

P Misra, MA Dubinskii - 2002 - books.google.com
This volume presents a complete and thorough examination of advances in the
instrumentation, evaluation, and implementation of UV technology for reliable and efficient …

Shock-tube and modeling study of acetylene pyrolysis and oxidation

Y Hidaka, K Hattori, T Okuno, K Inami, T Abe… - Combustion and …, 1996 - Elsevier
Pyrolysis and oxidation of acetylene were studied behind reflected shock waves in the
temperature range 1100–2000 K at pressures of 1.1–2.6 atm analyzing the reacted gas …

The oxidation of n-hexadecane: experimental and detailed kinetic modeling

A Ristori, P Dagaut, M Cathonnet - Combustion and Flame, 2001 - Elsevier
For the first time, a detailed study of the gas-phase oxidation of n-hexadecane (C16H34), a
diesel fuel surrogate, is reported. The experiments were performed in a jet-stirred reactor at …

Theory, measurements, and modeling of oh and ho 2 formation in the reaction of cyclohexyl radicals with O2

AM Knepp, G Meloni, LE Jusinski, CA Taatjes… - Physical Chemistry …, 2007 - pubs.rsc.org
The production of OH and HO2 in Cl-initiated oxidation of cyclohexane has been measured
using pulsed-laser photolytic initiation and continuous-laser absorption detection. The …

A quantum model Hamiltonian to treat reactions of the type X+ YCZ3→ XY+ CZ3: Application to O (3P)+ CH4→ OH+ CH3

J Palma, DC Clary - The Journal of Chemical Physics, 2000 - pubs.aip.org
Quantum scattering theory can nowadays be applied to treat four-atom reactions with no
dynamical approximations. 1–9 These calculations are complicated to perform and demand …

A priori rate constants for kinetic modeling

R Sumathi, WH Green Jr - Theoretical Chemistry Accounts, 2002 - Springer
The advent of computer-aided methods for constructing detailed kinetic models of
multicomponent reacting systems provides fresh motivation for the development of efficient …

A novel hybrid machine learning model for predicting rate constants of the reactions between alkane and CH3 radical

J Yu, D Shan, H Song, M Yang - Fuel, 2022 - Elsevier
The rate constants of H-abstraction reactions of alkanes by free radicals are crucial for
optimizing combustion reaction network, improving combustion efficiency and designing …

Rotational and spin-orbit effects in the dynamics of reactions. I. Experimental results

GM Sweeney, A Watson, KG McKendrick - The Journal of chemical …, 1997 - pubs.aip.org
Laser photolysis of NO 2 has been combined with laser-induced fluorescence detection of
the nascent OH product to investigate the dynamics of the reactions of O (3 P) with a series …