TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations

2020 ◽  
Vol 152 (8) ◽  
pp. 084108 ◽  
Author(s):  
F. Plasser
Keyword(s):  
Excited State ◽  
Automated Analysis ◽  
Electronic Excited State

Renilla Bioluminescence: A Morphologic Approach to the Location of Photocytes

1974 ◽  
Vol 32 ◽  
pp. 208-209
Author(s):  
Ben O. Spurlock ◽  
Milton J. Cormier
Keyword(s):  
Excited State ◽  
Ground State ◽  
Molecular Basis ◽  
Light Emission ◽  
Chemical Basis ◽  
Electronic Excited State ◽  
Colonial Form ◽  
The Common ◽  
Eighteenth And Nineteenth Centuries ◽  
Catalyzed Oxidation

The phenomenon of bioluminescence has fascinated layman and scientist alike for many centuries. During the eighteenth and nineteenth centuries a number of observations were reported on the physiology of bioluminescence in Renilla, the common sea pansy. More recently biochemists have directed their attention to the molecular basis of luminosity in this colonial form. These studies have centered primarily on defining the chemical basis for bioluminescence and its control. It is now established that bioluminescence in Renilla arises due to the luciferase-catalyzed oxidation of luciferin. This results in the creation of a product (oxyluciferin) in an electronic excited state. The transition of oxyluciferin from its excited state to the ground state leads to light emission.

scholarly journals Ultrafast Charge Recombination of Photogenerated Ion Pairs to an Electronic Excited State

2002 ◽  
Vol 106 (19) ◽  
pp. 4833-4837 ◽  
Author(s):  
Ana Morandeira ◽  
Laurine Engeli ◽  
Eric Vauthey
Keyword(s):  
Excited State ◽  
Ion Pairs ◽  
Charge Recombination ◽  
Electronic Excited State

scholarly journals TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations

2019 ◽  
Author(s):  
Felix Plasser
Keyword(s):  
Excited State ◽  
Conjugated Polymer ◽  
Predictive Power ◽  
Transition Metal Complex ◽  
Automated Analysis ◽  
Automated Assignment ◽  
Correlation Effects ◽  
Electron Hole ◽  
Repetitive Tasks ◽  
Electronic Structure Methods

<p>The advent of ever more powerful excited-state electronic structure methods has lead to a tremendous increase in the predictive power of computation but it has also rendered the analysis of these computations more and more challenging and time-consuming. TheoDORE tackles this problem through providing tools for post-processing excited-state computations, which automate repetitive tasks and provide rigorous and reproducible descriptors. Interfaces are available for ten different quantum chemistry codes and a range of excited-state methods implemented therein. This article provides an overview of three popular functionalities within TheoDORE, a fragment-based analysis for assigning state character, the computation of exciton sizes for measuring charge transfer, and the natural transition orbitals used not only for visualisation but also for quantifying multiconfigurational character. Using the examples of an organic push-pull chromophore and a transition metal complex, it is shown how these tools can be used for a rigorous and automated assignment of excited-state character. In the case of a conjugated polymer, we venture beyond the limits of the traditional molecular orbital picture to uncover spatial correlation effects using electron-hole correlation plots and conditional densities.</p>

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