The ideal gas thermochemistry of inorganic and organic phosphorous compounds and their ions
Sign Up to like & getrecommendations! Published in 2017 at "Combustion and Flame"
DOI: 10.1016/j.combustflame.2017.04.023
Abstract: Abstract The thermochemistry of phosphorus compounds containing 3 nerve gases, 1 insecticide, 65 inorganic neutral species and their ions, and 48 organic neutral and ion species, were calculated with the DFT G3B3 composite method and… read more here.
Keywords: organic phosphorous; thermochemistry inorganic; inorganic organic; ideal gas ... See more keywords
The fusion thermochemistry of rubrene and 9,10-diphenylanthracene between 298 and 650 K: Fast scanning and solution calorimetry
Sign Up to like & getrecommendations! Published in 2020 at "Thermochimica Acta"
DOI: 10.1016/j.tca.2020.178778
Abstract: Abstract The fusion enthalpies and the heat capacities of crystalline, molten, and supercooled liquid rubrene (Tm = 603 K) and 9,10-diphenylanthracene (Tm = 523 K) were measured using fast scanning calorimetry and conventional DSC. The… read more here.
Keywords: fusion enthalpies; fast scanning; heat; thermochemistry ... See more keywords
ATOMIC-2 Protocol for Thermochemistry.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01272
Abstract: ATOMIC is a midlevel thermochemistry protocol that uses Pople's concept of bond separation reactions (BSRs) as a theoretical framework to reduce computational demands in the evaluation of atomization energies and enthalpies of formation. Various composite… read more here.
Keywords: thermochemistry; bond separation; atomization energies; atomization ... See more keywords
Comparative Analysis of Uncoupled Mode Approximations for Molecular Thermochemistry and Kinetics.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00664
Abstract: The accurate prediction of thermochemistry and kinetic parameters is an important task for reaction modeling. Unfortunately, the commonly used harmonic oscillator model is often not accurate enough due to the absence of anharmonic effects. In… read more here.
Keywords: mode approximations; dimensional potentials; thermochemistry; uncoupled mode ... See more keywords
Error or exemption to the rule? Development of a diagnostic check for thermochemistry of metal–organic compounds
Sign Up to like & getrecommendations! Published in 2020 at "RSC Advances"
DOI: 10.1039/d0ra06880b
Abstract: Volatile metal β-diketonates are well-known precursors used in Metal–Organic Chemical Vapour Deposition (MOCVD) for manufacturing film materials. Knowledge of vapour pressures and sublimation/vaporization thermodynamics of the MOCVD precursors is indispensable for optimization of deposition. However,… read more here.
Keywords: organic compounds; metal organic; metal; diagnostic check ... See more keywords
Alkaloids and Selected Topics in Their Thermochemistry
Sign Up to like & getrecommendations! Published in 2021 at "Molecules"
DOI: 10.3390/molecules26216715
Abstract: Alkaloid chemistry is varied and complex. Many alkaloids attract a great deal of interest because of their physiological activity, yet surprisingly little is known about the thermochemistry of these compounds, especially in the gas phase.… read more here.
Keywords: alkaloids selected; chemistry; thermochemistry; selected topics ... See more keywords