Acid dissociation constants, or pKa values, are essential for understanding many
fundamental reactions in chemistry. These values reveal the deprotonation state of a …

Computational prediction of condensed phase acidity is a topic of much interest in the field
today. We introduce the methods available for predicting gas phase acidity and pKas in …

A first-principle theoretical protocol was developed, which could successfully predict the pKa
values of a number of amines and thiols in DMSO with a precision of about 1.1 pKa unit …

Histamine (HIS) is a major biogenic amine, and high levels can cause intolerance or
poisoning. Thus, it is imperative to monitor HIS levels in foods due to potential side effects. In …

We herein report the quantitative detection of biogenic amines using a gold nanoparticle-
based colorimetric chemosensor array for food analysis. The gold nanoparticles are …

A new potentiometric sensor based on molecularly imprinted nanoparticles produced via the
solid-phase imprinting method was developed. For histamine quantification, the …

Aqueous p K a values are calculated from first principles for a set of carboxylic acids using
the SMD solvation model with various model chemistries, thermodynamic cycles, and …

The demand for advanced, sensitive, and low-cost sensor platforms is growing. However,
sensors containing biological recognition elements sometimes present restrictions, which …

The highly accurate complete basis set method CBS-QB3 has been used in conjunction with
the conductor-like polarized continuum (CPCM) method to predict the aqueous pKa values …

We herein propose a novel sensing strategy for biogenic amines using an electrolyte-gated
polythiophene transistor. This ultra-low voltage operatable device responds to amines on …