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Special Issue "Describing Bulk Phase Effects with ab initio Methods"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: 30 September 2020.

Special Issue Editor

Dr. Martin Brehm
E-Mail Website
Guest Editor
Martin-Luther-Universität Halle-Wittenberg, Halle, Germany
Interests: molecular dynamics; electron structure methods; condensed matter; vibrational spectroscopy; solubility; microheterogeneity; statistical mechanics; free energy methods

Special Issue Information

Dear Colleagues,

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
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Molecular dynamics
  • Monte Carlo
  • Electron structure calculations
  • Density functional theory
  • Computational spectroscopy
  • Dispersion interaction
  • Bulk phase
  • Disordered systems
  • Soft matter
  • Solutions
  • Microheterogeneity
  • Statistical mechanics
  • Free energy sampling
  • Metadynamics

Published Papers

This special issue is now open for submission.
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