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Abstract Molecular quantum emitters are becoming increasingly important in quantum information and communication. As a stepping stone towards a single-molecule quantum system, the collective emission from the ensemble of isolated organic chromophores, randomly and sparsely incorporated into an organometallic host crystal, is characterized by Raman and temperature-dependent photoluminescence spectroscopies. The tetracene or rubrene guest chromophores are deposited at very low densities when the ferrocene host is grown in a crystalline form, so that each of the chromophores is well isolated by its organometallic molecular neighbors. The ensemble emission of the chromophores is compared to that of the crystalline or dissolved forms to identify its unique spectral features. The enhanced quantum yield and reduced spectral linewidth with a significant blue-shift in photoluminescence suggest that ferrocene is a novel type of host matrix, maximizing the ability of the tetracene guest to act as a well-isolated quantum entity, while suppressing unwanted environmental decoherence by confining it within the ferromagnetic (organometallic) host material.
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SEQCROW : A ChimeraX bundle to facilitate quantum chemical applications to complex molecular systems
Abstract We describe a bundle for UCSF ChimeraX called SEQCROW that provides advanced structure editing capabilities and quantum chemistry utilities designed for complex organic and organometallic compounds. SEQCROW includes graphical presets and bond editing tools that facilitate the generation of publication‐quality molecular structure figures while also allowing users to build molecular structures quickly and efficiently by mapping new ligands onto existing organometallic complexes as well as adding rings and substituents. Other capabilities include the ability to visualize vibrational modes and simulated IR spectra, to compute and visualize molecular descriptors including percent buried volume, ligand cone angles, and Sterimol parameters, to process thermochemical corrections from quantum mechanical computations, to generate input files for ORCA, Psi4, and Gaussian, and to run and manage computational jobs.
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- Award ID(s):
- 1665407
- PAR ID:
- 10448996
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- Journal of Computational Chemistry
- Volume:
- 42
- Issue:
- 24
- ISSN:
- 0192-8651
- Format(s):
- Medium: X Size: p. 1750-1754
- Size(s):
- p. 1750-1754
- Sponsoring Org:
- National Science Foundation
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