Ab initio computations and active thermochemical tables hand in hand: Heats of formation of core combustion species
SJ Klippenstein, LB Harding… - The Journal of Physical …, 2017 - ACS Publications
The fidelity of combustion simulations is strongly dependent on the accuracy of the
underlying thermochemical properties for the core combustion species that arise as …
underlying thermochemical properties for the core combustion species that arise as …
Continuous pyrolysis microreactors: Hot sources with little cooling? New insights utilizing cation velocity map imaging and threshold photoelectron spectroscopy
Resistively heated silicon carbide microreactors are widely applied as continuous sources to
selectively prepare elusive and reactive intermediates with astrochemical, catalytic, or …
selectively prepare elusive and reactive intermediates with astrochemical, catalytic, or …
Quantum state-to-state vacuum ultraviolet photodissociation dynamics of small molecules
H Gao, CY Ng - Chinese Journal of Chemical Physics, 2019 - pubs.aip.org
The present review focused on selected, recent experimental progress of photodissociation
dynamics of small molecules covering the vacuum ultraviolet (VUV) range from 6 eV to 20 …
dynamics of small molecules covering the vacuum ultraviolet (VUV) range from 6 eV to 20 …
Thermochemistry
A practical guide to essential thermochemical concepts is presented, with particular focus on
aspects that are relevant in mathematical modeling of complex reactive systems in gas …
aspects that are relevant in mathematical modeling of complex reactive systems in gas …
Evidence of radical chemistry in catalytic methane oxybromination
Unravelling the pathways of catalytic methane functionalization sets the foundations for the
efficient production of valuable chemicals and fuels from this abundant feedstock. The …
efficient production of valuable chemicals and fuels from this abundant feedstock. The …
Sub 20 cm− 1 computational prediction of the CH bond energy–a case of systematic error in computational thermochemistry
The bond dissociation energy of methylidyne, D0 (CH), is studied using an improved version
of the High-Accuracy Extrapolated ab initio Thermochemistry (HEAT) approach as well as …
of the High-Accuracy Extrapolated ab initio Thermochemistry (HEAT) approach as well as …
Active Thermochemical Tables: the thermophysical and thermochemical properties of methyl, CH3, and methylene, CH2, corrected for nonrigid rotor and anharmonic …
The thermophysical properties (isobaric heat capacity, entropy, enthalpy increment) of two
prominent radicals, methyl, CH3, and methylene, CH2, were computed using the Nonrigid …
prominent radicals, methyl, CH3, and methylene, CH2, were computed using the Nonrigid …
Active thermochemical tables: The adiabatic ionization energy of hydrogen peroxide
The adiabatic ionization energy of hydrogen peroxide (HOOH) is investigated, both by
means of theoretical calculations and theoretically assisted reanalysis of previous …
means of theoretical calculations and theoretically assisted reanalysis of previous …
Enthalpy of Formation of N2H4 (Hydrazine) Revisited
In order to address the accuracy of the long-standing experimental enthalpy of formation of
gas-phase hydrazine, fully confirmed in earlier versions of Active Thermochemical Tables …
gas-phase hydrazine, fully confirmed in earlier versions of Active Thermochemical Tables …
Active Thermochemical Tables: Enthalpies of Formation of Bromo-and Iodo-Methanes, Ethenes and Ethynes
The thermochemistry of halocarbon species containing iodine and bromine is examined
through an extensive interplay between new Feller–Peterson–Dixon (FPD) style composite …
through an extensive interplay between new Feller–Peterson–Dixon (FPD) style composite …