Molecular Dynamics for Chemical Reactions
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 December 2025 | Viewed by 625
Special Issue Editor
Special Issue Information
Dear Colleagues,
The simulation of chemical reactions is the holy grail of quantum chemistry. Car–Parrinello molecular dynamics paved the way to the description of complex reactive systems, also including reactive solvents. The basis is the on-the-fly approach, treating all nuclear degrees of freedom of a molecular system at once. However, almost 40 years after the development of the Car–Parrinello method, it is still difficult to describe reaction events from first principles unless the systems are small and the reactions are ultrafast. Bridging the time scales became possible with methods for the acceleration of chemical reactions such as metadynamics and chemical flooding. Attempts have been made to reduce the computational costs by using semiempirical methods or reactive force fields. Furthermore, big biochemical systems have been treated using the QM/MM approach. We welcome submissions from all these fields; not only applications, but also reports on method developments or technical developments.
Prof. Dr. Irmgard Frank
Guest Editor
Manuscript Submission Information
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Keywords
- ab initio molecular dynamics
- reactive dynamics
- highly reactive systems
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