Disequilibrium carbon, oxygen, and nitrogen chemistry in the atmospheres of HD 189733b and HD 209458b
We have developed a one-dimensional photochemical and thermochemical kinetics and
diffusion model to study the effects of disequilibrium chemistry on the atmospheric …
diffusion model to study the effects of disequilibrium chemistry on the atmospheric …
Uncertainty quantification of a newly optimized methanol and formaldehyde combustion mechanism
A detailed reaction mechanism for methanol combustion that is capable of describing
ignition, flame propagation and species concentration profiles with high accuracy has been …
ignition, flame propagation and species concentration profiles with high accuracy has been …
Accurate Global Potential Energy Surfaces for the H + CH3OH Reaction by Neural Network Fitting with Permutation Invariance
The H+ CH3OH reaction, which plays an important role in combustion and the interstellar
medium, presents a prototypical system with multi channels and tight transition states …
medium, presents a prototypical system with multi channels and tight transition states …
The deep water abundance on Jupiter: New constraints from thermochemical kinetics and diffusion modeling
We have developed a one-dimensional thermochemical kinetics and diffusion model for
Jupiter's atmosphere that accurately describes the transition from the thermochemical …
Jupiter's atmosphere that accurately describes the transition from the thermochemical …
Investigation on the oxidation chemistry of methanol in laminar premixed flames
In this work, oxidation chemistry of methanol was investigated in laminar premixed flames.
Laminar burning velocities of methanol/air mixtures at 423 K and 1–10 atm were measured …
Laminar burning velocities of methanol/air mixtures at 423 K and 1–10 atm were measured …
High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and …
R Meana-Pañeda, DG Truhlar… - The Journal of chemical …, 2011 - pubs.aip.org
We report a detailed theoretical study of the hydrogen abstraction reaction from methanol by
atomic hydrogen. The study includes the analysis of thermal rate constants, branching ratios …
atomic hydrogen. The study includes the analysis of thermal rate constants, branching ratios …
[HTML][HTML] Optimization of a methanol/NOx combustion mechanism based on a large amount of experimental data
Investigating the methanol (CH 3 OH)/nitrogen-oxides (NOx) combustion system is an
important task since methanol is a promising alternative to fossil fuels, and its interactions …
important task since methanol is a promising alternative to fossil fuels, and its interactions …
Chemical transformations approaching chemical accuracy via correlated sampling in auxiliary-field quantum Monte Carlo
J Shee, S Zhang, DR Reichman… - Journal of chemical …, 2017 - ACS Publications
The exact and phaseless variants of auxiliary-field quantum Monte Carlo (AFQMC) have
been shown to be capable of producing accurate ground-state energies for a wide variety of …
been shown to be capable of producing accurate ground-state energies for a wide variety of …
New developments in semiclassical transition-state theory
This Feature Article describes some recent developments and applications of the
Semiclassical Transition-State Theory (SCTST) for treating quantum tunneling in chemical …
Semiclassical Transition-State Theory (SCTST) for treating quantum tunneling in chemical …
Deuterium enrichment of interstellar methanol explained by atom tunneling
TPM Goumans, J Kästner - The Journal of Physical Chemistry A, 2011 - ACS Publications
We calculate, down to low temperature and for different isotopes, the reaction rate constants
for the hydrogen abstraction reaction H+ H3COH→ H2+ CH2OH/CH3O. These explain the …
for the hydrogen abstraction reaction H+ H3COH→ H2+ CH2OH/CH3O. These explain the …