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

This article is a review of the mechanisms responsible for collisional activation of ions in
mass spectrometers. Part I gives a general introduction to the processes occurring when a …

Mass spectrometry (MS) is a powerful tool in chemical research and substance identification.
For the computational modeling of electron ionization MS, we have developed the quantum …

The prediction of electron ionization (EI) mass spectra (MS) from first principles has been a
major challenge for quantum chemistry (QC). The unimolecular reaction space grows rapidly …

In this article, a perspective is given of chemical dynamics simulations of collisions of
biological ions with surfaces and of collision-induced dissociation (CID) of ions. The …

The tsscds method, recently developed in our group, discovers chemical reaction
mechanisms with minimal human intervention. It employs accelerated molecular dynamics …

Quantum mechanical plus molecular mechanical direct chemical dynamics were used, with
electrospray tandem mass spectrometry experiments, potential energy surface calculations …

Direct dynamics simulations, utilizing the RM1 semiempirical electronic structure theory,
were performed to study the thermal dissociation of the doubly protonated tripeptide …

The potential energy surface of protonated uracil has been explored by an automated
transition state search procedure, resulting in the finding of 1398 stationary points and 751 …

In this study we have coupled mixed quantum‐classical (quantum mechanics/molecular
mechanics) direct chemical dynamics simulations with electrospray ionization/tandem mass …