Formation of HONO from the NH3-promoted hydrolysis of NO2 dimers in the atmosphere
One challenging issue in atmospheric chemistry is identifying the source of nitrous acid
(HONO), which is believed to be a primary source of atmospheric “detergent” OH radicals …
(HONO), which is believed to be a primary source of atmospheric “detergent” OH radicals …
A comparison of DLPNO-CCSD (T) and CCSD (T) method for the determination of the energetics of hydrogen atom transfer reactions
We have assessed the accuracy of the DLPNO-CCSD (T) method against the CCSD (T)
method in determining the barrier heights and reaction energetics for a series of hydrogen …
method in determining the barrier heights and reaction energetics for a series of hydrogen …
Ammonia catalyzed formation of sulfuric acid in troposphere: the curious case of a base promoting acid rain
B Bandyopadhyay, P Kumar… - The Journal of Physical …, 2017 - ACS Publications
Electronic structure calculations have been performed to investigate the role of ammonia in
catalyzing the formation of sulfuric acid through hydrolysis of SO3 in Earth's atmosphere …
catalyzing the formation of sulfuric acid through hydrolysis of SO3 in Earth's atmosphere …
Effect of Ammonia and Formic Acid on the OH• + HCl Reaction in the Troposphere: Competition between Single and Double Hydrogen Atom Transfer Pathways
Quantum chemical calculations at QCISD and CCSD (T) levels of theory have been
performed to investigate the effect of NH3 and HCO2H on the reaction between OH• and …
performed to investigate the effect of NH3 and HCO2H on the reaction between OH• and …
Isomerization of methoxy radical in the troposphere: competition between acidic, neutral and basic catalysts
A comprehensive investigation of the roles of acidic, neutral and basic catalysts in
isomerization of methoxy radical in the troposphere has been carried out by quantum …
isomerization of methoxy radical in the troposphere has been carried out by quantum …
Gas-phase hydration of glyoxylic acid: Kinetics and atmospheric implications
L Liu, X Zhang, Z Li, Y Zhang, M Ge - Chemosphere, 2017 - Elsevier
Oxocarboxylic acids are one of the most important organic species found in secondary
organic aerosols and can be detected in diverse environments. But the hydration of …
organic aerosols and can be detected in diverse environments. But the hydration of …
Hydrolysis and aminolysis of aldehydes catalyzed by water and amines: Formation of diols/aminol and the implication to atmospheric particle formation
Y Wei, Q Zhang, W Wang, Q Wang - Atmospheric Environment, 2023 - Elsevier
The hydrolysis and aminolysis reactions of aldehydes were proved to be associated with the
secondary organic aerosols (SOA) in the atmosphere. However, these reactions are …
secondary organic aerosols (SOA) in the atmosphere. However, these reactions are …
Gas phase acidity of water clusters
In the present work, we have estimated the gas-phase acidity of different water clusters,
ie,(H2O) n, n= 1–20, 30, 35, 42, 54, 80, and 100. The present work indicates that the gas …
ie,(H2O) n, n= 1–20, 30, 35, 42, 54, 80, and 100. The present work indicates that the gas …
Effect of ammonia and formic acid on the CH 3 O+ O 2 reaction: a quantum chemical investigation
In the present work, the catalytic effect of ammonia and formic acid on the CH3O˙+ O2
reaction has been investigated employing the MN15L density functional. The investigations …
reaction has been investigated employing the MN15L density functional. The investigations …
Isomerization of the methoxy radical revisited: the impact of water dimers
Investigations carried out at MP2 and CCSD (T) levels of theory show that water dimers can
compete with formic and sulfuric acids in catalyzing the isomerization of methoxy radicals in …
compete with formic and sulfuric acids in catalyzing the isomerization of methoxy radicals in …