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 …

In the past two decades, there has been growing interest in finding novel and non-toxic
antioxidants to meet the requirements in chemical, food and pharmaceutical industries. To …

The gas-phase O− H bond dissociation enthalpy, BDE, in phenol provides an essential
benchmark for calibrating the O− H BDEs of other phenols, data which aids our …

While a vast body of knowledge exists about adsorption energies of catalytic reaction
intermediates on solid surfaces in gas or vacuum conditions based on experimental studies …

In the human body, free radicals or reactive oxygen species (ROS) can be generated
excessively and lead thereafter to many diseases. However, it was proved that 3, 4 …

In this paper, the study of phenol and 37 compounds representing various ortho-, para-, and
meta-substituted phenols is presented. Molecules and their radical structures were studied …

Solute-solvent interactions and deprotonation effects have been related to second-order
nonlinear optical response modulators. This work takes advantage of sequential Monte …

In this paper, the study of phenol and 30 compounds representing various para-and meta-
substituted phenols is presented. Molecules and their radical structures were studied using …

A combined and sequential use of Monte Carlo simulations and quantum mechanical
calculations is made to analyze the spectral shift of the lowest π–π* transition of phenol in …

We calculated the one-(OPA) and two-photon absorption (TPA) spectra of two large water-
soluble stilbene derivatives presenting TPA cross sections of about 400 GM. However, the …