Innovators in Theoretical and Computational Chemistry

Theoretical and Computational Chemistry is a rapidly evolving discipline driven by fundamental breakthroughs and feats of incredible ingenuity and innovation. None of these advancements would be possible without the talented community of researchers working across the world, from Nobel Prize winners to rising stars. This Research Topic aims to celebrate those scientists leading the way.

Contributors to this collection were nominated by the Editorial Board of Frontiers in Chemistry, and by showcasing their work here, we aim to provide both a snapshot of the current field and also a glimpse of what the next decade might hold.

We welcome Original Research and Review articles, on themes including but not limited to:

· Ab-initio and semi-empirical quantum mechanics
· Density Functional Theory
· QM/MM approaches
· Molecular Dynamics
· Ab-initio Dynamics
· Quantum Dynamics
· Force field/molecular mechanics methods
· Statistical mechanics, including non-equilibrium statistical mechanics
· Bio- and macromolecular structure prediction and dynamics
· Computer-aided molecular design and modelling
· Computer-aided material sciences

Important note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.