Special Issue "Describing Bulk Phase Effects with Ab Initio Methods"
Deadline for manuscript submissions: closed (30 September 2020) | Viewed by 32027
With the advent of electronic computers in the 1950s, the field of computational quantum chemistry experienced an impressive evolution over the following decades. Many powerful methods, both for computing electron structure and for deriving molecular properties, have been developed during that time. However, most calculations were limited to single molecules or small clusters in vacuum and to one single conformer—usually a minimum energy structure. A first step toward bulk phase systems was achieved by the development of band structure calculations of periodic crystals. Still, these methods were not well-suited for disordered systems and did not take into account entropic effects. In the 1990s, DFT-based ab initio molecular dynamics (AIMD) simulations became feasible, allowing for the first time to accurately describe complex disordered bulk phase systems, including the full effects of temperature and entropy. Based on such approaches, it is now possible to precisely compute many properties of “real life” condensed phase systems, including physicochemical data, vibrational spectra, NMR, EPR, and XPS spectra, structure factors, ion mobility, and even free energy profiles of processes. Most of these properties are significantly influenced by bulk phase effects and can therefore only be accurately determined by a full condensed phase description. As ab initio methods, these approaches are truly predictive and can typically yield reliable predictions for systems that have not been synthesized yet.
Contributions to this Special Issue should highlight recent developments for describing bulk phase effects—covering the development of methods as well as applications and theoretical–experimental collaborations. Both original research articles and reviews are highly welcome.
Dr. Martin Brehm
Manuscript Submission Information
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- Molecular dynamics
- Monte Carlo
- Electron structure calculations
- Density functional theory
- Computational spectroscopy
- Dispersion interaction
- Bulk phase
- Disordered systems
- Soft matter
- Statistical mechanics
- Free energy sampling