Teaching reaction kinetics through isomerization cases with the basis of density‐functional calculations
The fundamental mechanism of biochemistry lies on the reaction kinetics, which is
determined by the reaction pathways. Interestingly, the reaction pathway is a challenging …
determined by the reaction pathways. Interestingly, the reaction pathway is a challenging …
First-principles study of solvent polarity effects in the Menshutkin reaction
Quaternary ammonium salts (QASs) have been used as antimicrobial agents, surfactants,
and ionic liquids in electrical double-layer capacitors, rechargeable lithium-ion batteries …
and ionic liquids in electrical double-layer capacitors, rechargeable lithium-ion batteries …
A multiple linear regression approach to the estimation of carboxylic acid ester and lactone alkaline hydrolysis rate constants
J Lazare, C Tebes-Stevens… - SAR and QSAR in …, 2023 - Taylor & Francis
Pesticides, pharmaceuticals, and other organic contaminants often undergo hydrolysis when
released into the environment; therefore, measured or estimated hydrolysis rates are …
released into the environment; therefore, measured or estimated hydrolysis rates are …
Acetylcholine Conformational Flexibility and Its Neutral Hydrolysis in Aqueous Solution
Enzymatic hydrolysis is the main target to deal with ACh depletion. However, a recent study
indicates that the non‐enzymatic one may contribute to the depletion. This study highlights …
indicates that the non‐enzymatic one may contribute to the depletion. This study highlights …
O—H and C—H bond dissociations in non-phenyl and phenyl groups: A DFT study with dispersion and long-range corrections
Hydrogen atom transfer is one important reaction in biological system, in industry, and in
atmosphere. The reaction is preluded by hydrogen bond dissociation. To gain a …
atmosphere. The reaction is preluded by hydrogen bond dissociation. To gain a …
Reaction pathways design based on the associative property of addition
FN Febriana, SN Nafisah, LSP Boli… - AIP Conference …, 2023 - pubs.aip.org
The associative property of addition facilitates the change of the group member. If the group
members are molecules, can we apply this property to study a chemical reaction? The aim of …
members are molecules, can we apply this property to study a chemical reaction? The aim of …
[PDF][PDF] Theoretical Study of the Stability of Acetylcholine Based on Molecular Orbital Theory using Density Functional Theory
Some molecules in nature have a positive or negative charge. One such molecule is
acetylcholine. Acetylcholine is a positively charged molecule that is responsible for …
acetylcholine. Acetylcholine is a positively charged molecule that is responsible for …