Quantum Chemistry as Applied to Molecular Systems
A special issue of Symmetry (ISSN 2073-8994). This special issue belongs to the section "Chemistry: Symmetry/Asymmetry".
Deadline for manuscript submissions: closed (31 March 2024) | Viewed by 7776
Special Issue Editor
Interests: photophysics; optical spectroscopy; dye chemistry; kinetics; energy and electron transfer; physical chemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Quantum chemical calculations are an integral part of contemporary chemistry and are used to support experimental work in virtually every part of the discipline. The accuracy of the calculations has improved steadily while the knowledge, tools, and expertise have been passed from specialist to general user. The result has been improved understanding, accelerated discovery, and facilitated optimisation of molecules, molecular materials, and interfaces. This Special Issue seeks to coordinate recent advances in quantum chemical methodology in the general field of molecular science. Emphasis is given to quantum chemical studies of molecular associates, such as dimers, in both ground and excited states and in developing new tools to aid spectroscopic investigations. Both excitonic and vibronic couplings are now addressable by theoretical methods, while the involvement of charge transfer or extended p-conjugation in large organic molecules merits special attention. The study of delocalised organic radicals, such as those derived from cyanine dyes, is necessary for an improved understanding of super-resolution microscopy. Manuscripts covering related topics are welcome.
Prof. Dr. Anthony Harriman
Guest Editor
Manuscript Submission Information
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Keywords
- Charge transfer
- Excited states
- Push–pull molecules
- Delocalised radicals
- Intersystem crossing
- Quantum confinement in organic molecules
- Spectroscopy
- Circular dichroism
- Molecular aggregates
- Excitonic coupling
- Vibronic coupling
- Excimers
- Quantum coherence
- Circularly polarised luminescence
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