DFT calculations of reaction mechanisms in solution have always been a hot topic,
especially for transition-metal-catalyzed reactions. The calculation of solvation energy is …

A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …

Computational methods based on quantum mechanical modeling are increasingly used to
provide insight into mechanistic aspects of homogeneous catalysis. While the potential and …

The electrochemical conversion of ammonia to dinitrogen in a direct ammonia fuel cell
(DAFC) is a necessary technology for the realization of a nitrogen economy. Previous efforts …

Computational homogeneous catalysis has focused traditionally on the calculation of free
energy barriers, which are ultimately related to rate constants. Experiments do not focus on …

The prevalence of transition metal-mediated hydride transfer reactions in chemical
synthesis, catalysis, and biology has inspired the development of methods for characterizing …

One-electron oxidation of palladium (0) and platinum (0) bis (phosphine) complexes
enables isolation of a homologous series of linear d9 metalloradicals of the form [M (PR3) …

Phenol is an important commodity chemical in the industry, which is currently produced
using fossil feedstocks. Here, we report a strategy to produce phenol from lignin by directly …

Reversible leaching of palladium nanoparticles occurs in a variety of catalytic reactions
including cross-couplings, amination, the Heck reaction, etc. It is complemented by capturing …

Solvation is a notoriously difficult and nagging problem for the rigorous theoretical
description of chemistry in the liquid phase. Successes and failures of various approaches …