The Fate of Molecular Systems at High-Pressure
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: closed (31 July 2022) | Viewed by 3821
Special Issue Editors
Interests: molecular systems
Special Issue Information
Dear Colleagues,
Pressure is an incredibly powerful tool for tuning interactions among molecules to make them comparable to intramolecular interactions. Besides the intermolecular distances, relative molecular orientations and conformations can also be changed with major consequences for the electronic density redistribution. Many different phenomena ranging from structural phase transitions to chemical reactions, including metallization and the emergence of exotic magnetic or superconductive phases, are observed as a consequence of the internal energy increase. In addition, the list of new materials synthesized under high pressure and quenchable at ambient conditions as stable or kinetically trapped metastable phases increases every day. The great advances in the diamond anvil cell (DAC) performances, combined with major improvements in optical spectroscopic and X-ray diffraction techniques (which also benefit from the last generation synchrotron sources), as well as the increased predictive power and accuracy of ab initio computational methods, gave access to a novel paradigm of transformations in dense molecular matter that is of paramount interest for fundamental physics and materials science.
The aim of this Special Issue is to present a collection of articles depicting some of the most recent findings achieved by compressing molecular systems in DACs and in computer simulations. Ideally, this collection should give an overview of the rich variety of transformations occurring under high-pressure conditions, encompassing many different research areas and topics in both fundamental and applied sciences.
Prof. Dr. Roberto Bini
Dr. Mario Santoro
Guest Editors
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Keywords
- Phase diagrams
- High-pressure techniques
- Solid-state chemistry
- Ab initio simulations
- Crystals prediction
- Novel materials
- Superconductivity
- Ices
- Nanothreads
- Hydrogen
- Hydrides
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