Conquering residual light absorption in the transmissive states of organic electrochromic materials

2021 ◽  
Author(s):  
Anna M. Österholm ◽  
Linda Nhon ◽  
D. Eric Shen ◽  
Abigail M. Dejneka ◽  
Aimée L. Tomlinson ◽  
...  
Keyword(s):  
Computational Modeling ◽  
Experimental Work ◽  
Light Absorption ◽  
Feedback Loop ◽  
Electronic Transitions ◽  
Electrochromic Materials ◽  
Redox Switching

Using a feedback loop between computational modeling probing electronic transitions and experimental work, the colors, transmissivity, and redox switching properties of a family of anodically coloring electrochromic molecules are reviewed.

scholarly journals Computational Modeling of Plasmon-Enhanced Light Absorption in a Multicomponent Dye Sensitized Solar Cell

2012 ◽  
Vol 116 (18) ◽  
pp. 10215-10221 ◽  
Author(s):  
Hanning Chen ◽  
Martin G. Blaber ◽  
Stacey D. Standridge ◽  
Erica J. DeMarco ◽  
Joseph T. Hupp ◽  
...  
Keyword(s):  
Solar Cell ◽  
Computational Modeling ◽  
Light Absorption ◽  
Dye Sensitized Solar Cell ◽  
Dye Sensitized

scholarly journals KCs molecular bands in the visible region-=SUP=-*-=/SUP=-

2020 ◽  
Vol 128 (11) ◽  
pp. 1613
Author(s):  
Robert Beuc ◽  
Goran Pichler ◽  
David Sarkisyan
Keyword(s):  
Light Absorption ◽  
Spectral Region ◽  
Near Infrared ◽  
Visible Region ◽  
Visible Spectral Region ◽  
Electronic Transitions ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Infrared Spectral ◽  
Potential Curves

We measured light absorption of potassium and cesium mixed vapors at temperatures 360-660o in the visible spectral region 380-780 nm. By comparison with the absorption of pure potassium or cesium vapors, we concluded that the spectral phenomena observed in the mixture peaking at 539 nm, 562 nm (and 700 nm) are new KCs molecular bands. Quantum mechanical calculations of the KCs molecular bands in the visible and near-infrared spectral region were performed using available theoretical potential curves for the KCs molecule. Using these calculations, we identified the three observed molecular bands as 31-X, 41Sigma+-X and 11- X electronic transitions of KCs molecule respectively. Key words: potassium and cesium mixed vapors, absorption spectra, KCs molecular bands, quantum mechanical calculations.

scholarly journals Rodent Somatosensory Thalamocortical Circuitry: Neurons, Synapses, and Connectivity

2020 ◽  
Author(s):  
Christian O'Reilly ◽  
Elisabetta Iavarone ◽  
Jane Yi ◽  
Sean L. Hill
Keyword(s):  
Computational Modeling ◽  
Cognitive Processes ◽  
Experimental Work ◽  
Network Connectivity ◽  
Current Data ◽  
Levels Of Organization ◽  
Experimental Approaches ◽  
Thalamocortical System ◽  
Different Levels

As our understanding of the thalamocortical system deepens, the questions we face become more complex. Their investigation requires the adoption of novel experimental approaches complemented with increasingly sophisticated computational modeling. In this review, we take stock of current data and knowledge about the circuitry of the somatosensory thalamocortical loop in rodents, discussing common principles across modalities and species whenever appropriate. We review the different levels of organization, including the cells, synapses, neuroanatomy, and network connectivity. We provide a complete overview of this system that should be accessible for newcomers to this field while nevertheless being comprehensive enough to serve as a reference for seasoned neuroscientists and computational modelers studying the thalamocortical system. We further highlight key gaps in data and knowledge that constitute pressing targets for future experimental work. Filling these gaps would provide invaluable information for systematically unveiling how this system supports behavioral and cognitive processes.

scholarly journals Titanium oxo-clusters derivatized from the Ti10O12(cat)8(py)8 complex: structural investigation and spectroscopic studies of light absorption

2016 ◽  
Vol 45 (21) ◽  
pp. 8760-8769 ◽  
Author(s):  
Clément Chaumont ◽  
Alain Chaumont ◽  
Nathalie Kyritsakas ◽  
Pierre Mobian ◽  
Marc Henry
Keyword(s):  
Visible Light ◽  
Density Of States ◽  
Light Absorption ◽  
Structural Investigation ◽  
Spectroscopic Studies ◽  
Electronic Transitions ◽  
Visible Light Absorption ◽  
Pyridine Ligands ◽  
Pyridine Complex ◽  
Complex Structural

Three deep-red catecholato-based titanium oxo-clusters are obtained from the Ti10O12(cat)8(py)8 (py = pyridine) complex. Calculations enable us to assign the electronic transitions responsible for the visible light absorption and highlight that pyridine ligands influence the density of states plot.

CHARGE TRANSPORT AND LIGHT ABSORPTION IN CONJUGATED SYSTEMS FROM EXTENDED HÜCKEL METHOD AND MARCUS THEORY

2012 ◽  
Vol 01 (02) ◽  
pp. 1250020
Author(s):  
TRAN THINH TO ◽  
STEFAN ADAMS
Keyword(s):  
Conjugated Polymers ◽  
Charge Transport ◽  
Absorption Spectra ◽  
Light Absorption ◽  
Density Functional ◽  
Transport Theory ◽  
Electronic Energy ◽  
Electronic Transitions ◽  
Absorption Mechanism ◽  
Extended Hückel

A simple first principle model was developed based on extended Hückel-type orbital calculation, Marcus electron transport theory and two-dimensional-electron-gas model for the treatment of charge transport in conjugated polymers. Though simple and easy to compute, the effect of the applied electric-field is factored in. Based on this, a complete one-dimensional device model with a single layer of conjugated polymer sandwiched between two electrodes was developed with poly(3-hexylthiophene) (P3HT) as a case study. Simulated J-V curves show that π-π charge transport is much more pronounced than intra-chain transport, hence agree with previous findings. Using the same framework, we also calculated the absorption spectra of P3HT by considering the electronic energy barrier for electronic transitions that would satisfy Franck–Condon principle. Absorption spectra closely harmonize to experimental UV-Vis result. The model also reveals intra-chain electronic transitions to be the dominant absorption mechanism. All parameters of the model are obtained from either ab-initio Density Functional Theory (DFT) or Molecular Dynamics (MD) calculations, so that this model is capable of predicting charge transport and light absorption properties of new conjugated polymers without introducing fit parameters.

scholarly journals POSSIBILITIES OF MODELING OF COMPOSITIONS OF ALLOYS Fe-Ni-Co AIMING TO FORECAST THE PHASE TRANSFORMATIONS

2017 ◽  
pp. 124-128
Author(s):  
A. S. Zhilin ◽  
J. W. Newkirk ◽  
T. .. Amine ◽  
V. R. Ramazanova ◽  
V. V. Tokarev
Keyword(s):  
Phase Transformation ◽  
Computational Modeling ◽  
Phase Transformations ◽  
Experimental Work ◽  
Structural Components ◽  
The Real ◽  
Small Series ◽  
Real Composition ◽  
Co Alloys

In the paper the possibility of use of computational modeling for prediction of processes of phase transformation by example of small series of Fe-Ni-Co alloys has been shown. Due to complexity of structure for-mation processes in these alloys the relation between modeling and experimental work was described. Modeling allows to predict basic transformations in alloys, but it doesn`t display the real composition of structural components.

Novel players fine-tune plant trade-offs

2015 ◽  
Vol 58 ◽  
pp. 83-100 ◽  
Author(s):  
Selena Gimenez-Ibanez ◽  
Marta Boter ◽  
Roberto Solano
Keyword(s):  
Ubiquitin Ligase ◽  
Feedback Loop ◽  
Molecular Level ◽  
26S Proteasome ◽  
Signalling Molecules ◽  
Transcriptional Reprogramming ◽  
Trade Offs ◽  
Jaz Proteins ◽  
Regulatory Feedback Loop ◽  
Fine Tune

Jasmonates (JAs) are essential signalling molecules that co-ordinate the plant response to biotic and abiotic challenges, as well as co-ordinating several developmental processes. Huge progress has been made over the last decade in understanding the components and mechanisms that govern JA perception and signalling. The bioactive form of the hormone, (+)-7-iso-jasmonyl-l-isoleucine (JA-Ile), is perceived by the COI1–JAZ co-receptor complex. JASMONATE ZIM DOMAIN (JAZ) proteins also act as direct repressors of transcriptional activators such as MYC2. In the emerging picture of JA-Ile perception and signalling, COI1 operates as an E3 ubiquitin ligase that upon binding of JA-Ile targets JAZ repressors for degradation by the 26S proteasome, thereby derepressing transcription factors such as MYC2, which in turn activate JA-Ile-dependent transcriptional reprogramming. It is noteworthy that MYCs and different spliced variants of the JAZ proteins are involved in a negative regulatory feedback loop, which suggests a model that rapidly turns the transcriptional JA-Ile responses on and off and thereby avoids a detrimental overactivation of the pathway. This chapter highlights the most recent advances in our understanding of JA-Ile signalling, focusing on the latest repertoire of new targets of JAZ proteins to control different sets of JA-Ile-mediated responses, novel mechanisms of negative regulation of JA-Ile signalling, and hormonal cross-talk at the molecular level that ultimately determines plant adaptability and survival.

3d-4s and 3d-4p electronic transitions in M2+ : NaF AND M2+ : KMgF3 (Μ = V, Cr, and Mn). Results of a cluster-model calculation

1987 ◽  
Vol 84 ◽  
pp. 855-861 ◽  
Author(s):  
M. Flórez ◽  
M. Bermejo ◽  
V. Luaña ◽  
E. Francisco ◽  
J.M. Recio ◽  
...  
Keyword(s):  
Model Calculation ◽  
Cluster Model ◽  
Electronic Transitions
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