Ab Initio Multireference Quantum Chemical Investigations of Molecules: Chemical Bonding, Spectroscopy, and Beyond
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 68
Special Issue Editor
Special Issue Information
Dear Colleagues,
Ab initio multireference methods are widely utilized in electronic structure theory. The progression of applying multireference tools for chemical discoveries is attributed to their ability of representing strongly correlated electronic structures of molecular complexes accurately. In many instances, multireference studies are performed for exploring chemical phenomena in spectroscopy, catalysis, and chemical bonding. The application of this level of theory is especially crucial for understanding chemicophysical processes associated with many transition metal-, lanthanide-, and actinide-based systems, owing to their highly correlated electronic structures. Furthermore, due to the high accuracy of multireference theoretical predictions, they are often conjoined with experimental investigations for validating experimental observations as well as tuning and guiding experiments. With today’s easily accessible high-performance computing power, the theoretical multireference investigations of chemical species have accelerated. Hence, aiming to highlight the ongoing multireference quantum chemical efforts in various fields of chemistry and physics, the current Special Issue is established.
Dr. Isuru R. Ariyarathna
Guest Editor
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Keywords
- quantum chemistry
- ab initio multireference methods
- spectroscopy
- chemical bonding
- transition metals
- lanthanides
- actinides
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