Molecular Modeling and Simulation of Conjugated Polymer Oligomers:  Ground and Excited State Chain Dynamics of PPV in the Gas Phase

2008 ◽  
Vol 112 (16) ◽  
pp. 4983-4993 ◽  
Author(s):  
Fabio Sterpone ◽  
Peter J. Rossky
Keyword(s):  
Excited State ◽  
Molecular Modeling ◽  
Modeling And Simulation ◽  
Gas Phase ◽  
Conjugated Polymer ◽  
Chain Dynamics

Integration of Core-Edge Spectroscopy Methods for the Study of Polymers

1996 ◽  
Vol 54 ◽  
pp. 154-155
Author(s):  
E. G. Rightor
Keyword(s):  
Excited State ◽  
Polymer Blends ◽  
Gas Phase ◽  
Spatial Resolution ◽  
High Spatial Resolution ◽  
Electronic States ◽  
Core Electron ◽  
Bulk Solids ◽  
Development Application

Core edge spectroscopy methods are versatile tools for investigating a wide variety of materials. They can be used to probe the electronic states of materials in bulk solids, on surfaces, or in the gas phase. This family of methods involves promoting an inner shell (core) electron to an excited state and recording either the primary excitation or secondary decay of the excited state. The techniques are complimentary and have different strengths and limitations for studying challenging aspects of materials. The need to identify components in polymers or polymer blends at high spatial resolution has driven development, application, and integration of results from several of these methods.

Molecular modeling and simulation analysis of glaucoma pathway

2016 ◽  
Vol 5 (1) ◽  
Author(s):  
Jyoti Kant Choudhari ◽  
Jyotsna Choubey ◽  
Ashish Patel ◽  
Mukesh Kumar Verma
Keyword(s):  
Molecular Modeling ◽  
Modeling And Simulation ◽  
Simulation Analysis

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>

scholarly journals Investigating the Environment-dependent Photophysics of Chlorine Dioxide With Resonance Raman Intensities

1999 ◽  
Vol 19 (1-4) ◽  
pp. 305-309
Author(s):  
Anthony P. Esposito ◽  
Catherine E. Foster ◽  
Philip J. Reid
Keyword(s):  
Excited State ◽  
Gas Phase ◽  
Chlorine Dioxide ◽  
Resonance Raman ◽  
Structural Evolution ◽  
Reaction Dynamics ◽  
Intensity Analysis ◽  
Normal Coordinates ◽  
Raman Intensities ◽  
Asymmetric Stretch

The condensed-phase excited-state reaction dynamics of chlorine dioxide are investigated using resonance Raman intensity analysis. Absolute Raman intensities are measured on resonance with the 2B2–2A2 electronic transition and used to establish the excited-state structural evolution which occurs on the 2A2 surface following photoexcitation. Analysis of the intensities demonstrates that excited-state relaxation occurs along all three normal coordinates; however, only modest evolution is observed along the asymmetric stretch. This limited relaxation stands in contrast to the extensive motion along this coordinate in the gas phase. It is proposed that the initial excited-state structural relaxation serves to define the symmetry of the reaction coordinate and thus the mechanism of Cl production following photolysis of OClO.

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