Machine learning for chemical reactions
M Meuwly - Chemical Reviews, 2021 - ACS Publications
Machine learning (ML) techniques applied to chemical reactions have a long history. The
present contribution discusses applications ranging from small molecule reaction dynamics …
present contribution discusses applications ranging from small molecule reaction dynamics …
Atmospheric chemistry of oxygenated volatile organic compounds: impacts on air quality and climate
It is hard to overstate the importance of oxygenated organic compounds in atmospheric
chemistry. Oxygenated organic compounds are emitted into the atmosphere from natural …
chemistry. Oxygenated organic compounds are emitted into the atmosphere from natural …
A large and ubiquitous source of atmospheric formic acid
Formic acid (HCOOH) is one of the most abundant acids in the atmosphere, with an
important influence on precipitation chemistry and acidity. Here we employ a chemical …
important influence on precipitation chemistry and acidity. Here we employ a chemical …
New pathways for formation of acids and carbonyl products in low-temperature oxidation: The Korcek decomposition of γ-ketohydroperoxides
A Jalan, IM Alecu, R Meana-Pañeda… - Journal of the …, 2013 - ACS Publications
We present new reaction pathways relevant to low-temperature oxidation in gaseous and
condensed phases. The new pathways originate from γ-ketohydroperoxides (KHP), which …
condensed phases. The new pathways originate from γ-ketohydroperoxides (KHP), which …
Unimolecular reaction pathways of a γ-ketohydroperoxide from combined application of automated reaction discovery methods
Ketohydroperoxides are important in liquid-phase autoxidation and in gas-phase partial
oxidation and pre-ignition chemistry, but because of their low concentration, instability, and …
oxidation and pre-ignition chemistry, but because of their low concentration, instability, and …
Gas-phase identification of (Z)-1, 2-ethenediol, a key prebiotic intermediate in the formose reaction
Prebiotic sugars are thought to be formed on primitive Earth by the formose reaction.
However, their formation is not fully understood and it is plausible that key intermediates …
However, their formation is not fully understood and it is plausible that key intermediates …
[HTML][HTML] Vinyl alcohol formation via catalytic β-dehydrogenation of ethanol on Ir (100)
Dehydrogenation of ethanol, CH 3 CH 2 OH, on Ir (100) was studied using Density
Functional Theory (DFT) calculations. β-dehydrogenation of ethanol to CH 2 CH 2 OH has …
Functional Theory (DFT) calculations. β-dehydrogenation of ethanol to CH 2 CH 2 OH has …
Role of double hydrogen atom transfer reactions in atmospheric chemistry
M Kumar, A Sinha, JS Francisco - Accounts of Chemical Research, 2016 - ACS Publications
Conspectus Hydrogen atom transfer (HAT) reactions are ubiquitous and play a crucial role
in chemistries occurring in the atmosphere, biology, and industry. In the atmosphere, the …
in chemistries occurring in the atmosphere, biology, and industry. In the atmosphere, the …
Photo-tautomerization of acetaldehyde as a photochemical source of formic acid in the troposphere
Organic acids play a key role in the troposphere, contributing to atmospheric aqueous-
phase chemistry, aerosol formation, and precipitation acidity. Atmospheric models currently …
phase chemistry, aerosol formation, and precipitation acidity. Atmospheric models currently …
Semicontinuous measurements of gas–particle partitioning of organic acids in a ponderosa pine forest using a MOVI-HRToF-CIMS
RLN Yatavelli, H Stark, SL Thompson… - Atmospheric …, 2014 - acp.copernicus.org
Hundreds of gas-and particle-phase organic acids were measured in a rural ponderosa pine
forest in Colorado, USA, during BEACHON-RoMBAS (Bio-hydro-atmosphere interactions of …
forest in Colorado, USA, during BEACHON-RoMBAS (Bio-hydro-atmosphere interactions of …