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Thermochemistry of proton-coupled electron transfer reagents and its implications
Many, if not most, redox reactions are coupled to proton transfers. This includes most
common sources of chemical potential energy, from the bioenergetic processes that power …
common sources of chemical potential energy, from the bioenergetic processes that power …
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 …
An experimental and modeling study on auto-ignition kinetics of ammonia/methanol mixtures at intermediate temperature and high pressure
A rapid compression machine (RCM) has been applied to measure the ignition delay times
of NH 3/CH 3 OH mixtures covering pressures of 20 and 40 bar, equivalence ratios of 0.5 …
of NH 3/CH 3 OH mixtures covering pressures of 20 and 40 bar, equivalence ratios of 0.5 …
[SÁCH][B] Comprehensive handbook of chemical bond energies
YR Luo - 2007 - taylorfrancis.com
Understanding the energy it takes to build or break chemical bonds is essential for scientists
and engineers in a wide range of innovative fields, including catalysis, nanomaterials …
and engineers in a wide range of innovative fields, including catalysis, nanomaterials …
A comprehensive kinetic mechanism for CO, CH2O, and CH3OH combustion
J Li, Z Zhao, A Kazakov, M Chaos… - … Journal of Chemical …, 2007 - Wiley Online Library
New experimental profiles of stable species concentrations are reported for formaldehyde
oxidation in a variable pressure flow reactor at initial temperatures of 850–950 K and at …
oxidation in a variable pressure flow reactor at initial temperatures of 850–950 K and at …
Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust …
A Karton, A Tarnopolsky, JF Lamére… - The Journal of …, 2008 - ACS Publications
We present a number of near-exact, nonrelativistic, Born− Oppenheimer reference data sets
for the parametrization of more approximate methods (such as DFT functionals). The data …
for the parametrization of more approximate methods (such as DFT functionals). The data …
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
In an attempt to improve on our earlier W3 theory [AD Boese et al, J. Chem. Phys. 120, 4129
(2004)] we consider such refinements as more accurate estimates for the contribution of …
(2004)] we consider such refinements as more accurate estimates for the contribution of …
Active thermochemical tables: sequential bond dissociation enthalpies of methane, ethane, and methanol and the related thermochemistry
B Ruscic - The Journal of Physical Chemistry A, 2015 - ACS Publications
Active Thermochemical Tables (ATcT) thermochemistry for the sequential bond
dissociations of methane, ethane, and methanol systems were obtained by analyzing and …
dissociations of methane, ethane, and methanol systems were obtained by analyzing and …
A hierarchy of homodesmotic reactions for thermochemistry
Chemical equations that balance bond types and atom hybridization to different degrees are
often used in computational thermochemistry, for example, to increase accuracy when lower …
often used in computational thermochemistry, for example, to increase accuracy when lower …
Active Thermochemical Tables: thermochemistry for the 21st century
Abstract Active Thermochemical Tables (ATcT) are a good example of a significant
breakthrough in chemical science that is directly enabled by the US DOE SciDAC initiative …
breakthrough in chemical science that is directly enabled by the US DOE SciDAC initiative …