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

Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …

Fueled by advances in hardware and algorithm design, large-scale automated explorations
of chemical reaction space have become possible. Here, we present our approach to an …

AutoMeKin2021 is an updated version of tsscds2018, a program for the automated
discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922). This release features …

Autonomous computations that rely on automated reaction network elucidation algorithms
may pave the way to make computational catalysis on a par with experimental research in …

Conspectus Quantum mechanical methods have been well-established for the elucidation of
reaction paths of chemical processes and for the explicit dynamics of molecular systems …

Metabolomics, the comprehensive study of the metabolome, and lipidomics—the large-scale
study of pathways and networks of cellular lipids—are major driving forces in enabling …

Solving the electronic Schrödinger equation for changing nuclear coordinates provides
access to the Born‐Oppenheimer potential energy surface. This surface is the key starting …

The software for chemical interaction networks (SCINE) project aims at pushing the frontier
of quantum chemical calculations on molecular structures to a new level. While calculations …

The level of detail attained in the computational description of reaction mechanisms can be
vastly improved through tools for automated chemical space exploration, particularly for …