Charge-transfer (CT) orbitals for the one-electron description of CT excitations in a wide range of donor-acceptor separations

2017 ◽  
Vol 667 ◽  
pp. 51-54 ◽  
Author(s):  
O.V. Gritsenko
Keyword(s):  
Charge Transfer ◽  
Wide Range ◽  
Donor Acceptor ◽  
The One

scholarly journals Charge Transfer Excitation and Asymmetric Energy Transfer at the Interface of Pentacene-Perfluoropentacene Heterostacks

2020 ◽  
Author(s):  
Anna-Katharina Hansmann ◽  
Robin C. Döring ◽  
Andre Rinn ◽  
Steffen M. Giesen ◽  
Melanie Fey ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Charge Transfer ◽  
Absorption Spectra ◽  
Molecular Alignment ◽  
Cryogenic Temperatures ◽  
Photoluminescence Excitation ◽  
Donor Acceptor ◽  
Charge Transfer Excitation ◽  
The One

The formation pathways of CT-excitons at the model crystalline donor-acceptor interface of pentacene-perfluoropentacene (PEN-PFP) is studied by a combination of advanced experimental and theoretical techniques. More specifically, we compare the one-photon photoluminescence excitation (PLE) and absorption spectra of three different PEN-PFP heterostructures with different molecular alignment at the interface at cryogenic temperatures. <br><div></div>

A “Simple” Donor-Acceptor AIEgen with Multi-Stimuli Responsive Behavior

2019 ◽  
Author(s):  
Jing Zhang ◽  
Aisen Li ◽  
hang zou ◽  
Peng Junhui ◽  
Jiali Guo ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Smart Materials ◽  
Color Change ◽  
Molecular Design ◽  
Real Life ◽  
Transfer Property ◽  
Diverse Range ◽  
Practical Applications ◽  
Wide Range ◽  
Donor Acceptor

<p><a>At present, there is still an</a><a> urgent demand for novel smart materials</a> that can achieve a diverse range of practical applications in synthetic material area. Herein, we developed a simple but versatil<a>e aggregation-induced emission luminogen (<b>1</b>) with a donor-acceptor structure and pronounced intramolecular charge transfer property.</a><a> Compound <b>1</b> showed a </a>remarkable color change in sensitive response to polarity change making it to serve as a promising imaging probe for detecting environmental polarity in cells and selective visualization of lipid droplets in live tissues. Additionally, this compound exhibited a wide range of thermoresponsive behavior<a> with </a>ratiometric luminescence change and noticeable fluorescence color switching. It also can respond to anisotropic shearing force and isotropic hydrostatic pressure with prominent but contrast luminescence conversion due to the distinct disturbance of the weak intermolecular interactions and charge transfer processes. Meanwhile, compound <b>1</b> was sensitive to external electric stimulus and displayed reversibly three-color switched electrochromism and on-to-off electroluminochromism. Such property allowed the fabrication of high-performance non-doped OLED with a high external quantum efficiency of 5.22%. The present results may offer an important guideline for multifunctional molecular design and provide an important step forward to expand the real-life applications of AIE-active smart materials.</p>

A “Simple” Donor-Acceptor AIEgen with Multi-Stimuli Responsive Behavior

2019 ◽  
Author(s):  
Jing Zhang ◽  
Aisen Li ◽  
hang zou ◽  
Peng Junhui ◽  
Jiali Guo ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Smart Materials ◽  
Color Change ◽  
Molecular Design ◽  
Real Life ◽  
Transfer Property ◽  
Diverse Range ◽  
Practical Applications ◽  
Wide Range ◽  
Donor Acceptor

<p><a>At present, there is still an</a><a> urgent demand for novel smart materials</a> that can achieve a diverse range of practical applications in synthetic material area. Herein, we developed a simple but versatil<a>e aggregation-induced emission luminogen (<b>1</b>) with a donor-acceptor structure and pronounced intramolecular charge transfer property.</a><a> Compound <b>1</b> showed a </a>remarkable color change in sensitive response to polarity change making it to serve as a promising imaging probe for detecting environmental polarity in cells and selective visualization of lipid droplets in live tissues. Additionally, this compound exhibited a wide range of thermoresponsive behavior<a> with </a>ratiometric luminescence change and noticeable fluorescence color switching. It also can respond to anisotropic shearing force and isotropic hydrostatic pressure with prominent but contrast luminescence conversion due to the distinct disturbance of the weak intermolecular interactions and charge transfer processes. Meanwhile, compound <b>1</b> was sensitive to external electric stimulus and displayed reversibly three-color switched electrochromism and on-to-off electroluminochromism. Such property allowed the fabrication of high-performance non-doped OLED with a high external quantum efficiency of 5.22%. The present results may offer an important guideline for multifunctional molecular design and provide an important step forward to expand the real-life applications of AIE-active smart materials.</p>

scholarly journals Photophysical Properties of Benzophenone Based TADF Emitters in Relation to Their Molecular Structure

2021 ◽  
Author(s):  
Ekin Esme Bas ◽  
Pelin Ulukan ◽  
Antonio Monari ◽  
Viktorya Aviyente ◽  
Saron Catak
Keyword(s):  
Computational Study ◽  
Photophysical Properties ◽  
Delayed Fluorescence ◽  
Triplet Energy ◽  
Torsion Angles ◽  
Light Emitting ◽  
Thermally Activated ◽  
Wide Range ◽  
Donor Acceptor ◽  
The One

Thermally activated delayed fluorescence (TADF) materials are commonly used in various apparatus, including organic light emitting device (OLED)-based displays, as they remarkably improve the internal quantum efficiencies (IQE). Alt-hough there is a wide range of donor-acceptor based compounds possessing TADF properties, in this computational study we investigated TADF and some non-TADF chromophores, containing benzophenone or its structural derivatives as the acceptor core, together with various donor moieties. Following the computational modeling of the emitters, several excited state properties, such as the absorption spectra, singlet-triplet energy gaps (∆EST), natural transition orbitals (NTO) and the topological ΦS indices, have been computed. Along with the donor-acceptor torsion angles and spin-orbit coupling (SOC) values, these descriptors have been utilized to investigate potential TADF efficiency. Our study has shown that on the one hand, our photophysical/structural descriptors and computational methodologies predict the experi-mental results quite well, on the other hand, our extensive benchmark can be useful to pinpoint the most promising func-tionals and descriptors for the study of benzophenone based TADF emitters.

scholarly journals Charge Transfer Excitation and Asymmetric Energy Transfer at the Interface of Pentacene-Perfluoropentacene Heterostacks

2020 ◽  
Author(s):  
Anna-Katharina Hansmann ◽  
Robin C. Döring ◽  
Andre Rinn ◽  
Steffen M. Giesen ◽  
Melanie Fey ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Charge Transfer ◽  
Absorption Spectra ◽  
Molecular Alignment ◽  
Cryogenic Temperatures ◽  
Photoluminescence Excitation ◽  
Donor Acceptor ◽  
Charge Transfer Excitation ◽  
The One

The formation pathways of CT-excitons at the model crystalline donor-acceptor interface of pentacene-perfluoropentacene (PEN-PFP) is studied by a combination of advanced experimental and theoretical techniques. More specifically, we compare the one-photon photoluminescence excitation (PLE) and absorption spectra of three different PEN-PFP heterostructures with different molecular alignment at the interface at cryogenic temperatures. <br><div></div>

General Trend of Negative Transference Number in Li Salt/Ionic Liquid Mixtures

2019 ◽  
Author(s):  
Nicola Molinari ◽  
Jonathan P. Mailoa ◽  
Boris Kozinsky
Keyword(s):  
Ionic Liquid ◽  
Transference Number ◽  
Liquid Mixtures ◽  
Single Linkage ◽  
Self Diffusion ◽  
Wide Range ◽  
Single Linkage Cluster ◽  
Concentrated Solution ◽  
The One ◽  
Dynamics Simulations

We show that strong cation-anion interactions in a wide range of lithium-salt/ionic liquid mixtures result in a negative lithium transference number, using molecular dynamics simulations and rigorous concentrated solution theory. This behavior fundamentally deviates from the one obtained using self-diffusion coefficient analysis and agrees well with experimental electrophoretic NMR measurements, which accounts for ion correlations. We extend these findings to several ionic liquid compositions. We investigate the degree of spatial ionic coordination employing single-linkage cluster analysis, unveiling asymmetrical anion-cation clusters. Additionally, we formulate a way to compute the effective lithium charge that corresponds to and agrees well with electrophoretic measurements and show that lithium effectively carries a negative charge in a remarkably wide range of chemistries and concentrations. The generality of our observation has significant implications for the energy storage community, emphasizing the need to reconsider the potential of these systems as next generation battery electrolytes.<br>

scholarly journals Modes of Interaction in Naturally Occurring Medical Encounters With General Practitioners: The “One in a Million” Study

2021 ◽  
pp. 104973232199379
Author(s):  
Olaug S. Lian ◽  
Sarah Nettleton ◽  
Åge Wifstad ◽  
Christopher Dowrick
Keyword(s):  
General Practitioners ◽  
Narrative Analysis ◽  
Mode Competition ◽  
General Applicability ◽  
Naturally Occurring ◽  
Wide Range ◽  
The One ◽  
Narrative Mode ◽  
Modes Of Interaction

In this article, we qualitatively explore the manner and style in which medical encounters between patients and general practitioners (GPs) are mutually conducted, as exhibited in situ in 10 consultations sourced from the One in a Million: Primary Care Consultations Archive in England. Our main objectives are to identify interactional modes, to develop a classification of these modes, and to uncover how modes emerge and shift both within and between consultations. Deploying an interactional perspective and a thematic and narrative analysis of consultation transcripts, we identified five distinctive interactional modes: question and answer (Q&A) mode, lecture mode, probabilistic mode, competition mode, and narrative mode. Most modes are GP-led. Mode shifts within consultations generally map on to the chronology of the medical encounter. Patient-led narrative modes are initiated by patients themselves, which demonstrates agency. Our classification of modes derives from complete naturally occurring consultations, covering a wide range of symptoms, and may have general applicability.

scholarly journals Entangling Lattice-Trapped Bosons with a Free Impurity: Impact on Stationary and Dynamical Properties

Entropy ◽  
2021 ◽  
Vol 23 (3) ◽  
pp. 290
Author(s):  
Maxim Pyzh ◽  
Kevin Keiler ◽  
Simeon I. Mistakidis ◽  
Peter Schmelcher
Keyword(s):  
Structural Changes ◽  
Many Body ◽  
Wide Range ◽  
Entropy Measures ◽  
Particle Level ◽  
The Many ◽  
The One ◽  
Tunneling Dynamics ◽  
The Individual ◽  
Trapped Bosons

We address the interplay of few lattice trapped bosons interacting with an impurity atom in a box potential. For the ground state, a classification is performed based on the fidelity allowing to quantify the susceptibility of the composite system to structural changes due to the intercomponent coupling. We analyze the overall response at the many-body level and contrast it to the single-particle level. By inspecting different entropy measures we capture the degree of entanglement and intraspecies correlations for a wide range of intra- and intercomponent interactions and lattice depths. We also spatially resolve the imprint of the entanglement on the one- and two-body density distributions showcasing that it accelerates the phase separation process or acts against spatial localization for repulsive and attractive intercomponent interactions, respectively. The many-body effects on the tunneling dynamics of the individual components, resulting from their counterflow, are also discussed. The tunneling period of the impurity is very sensitive to the value of the impurity-medium coupling due to its effective dressing by the few-body medium. Our work provides implications for engineering localized structures in correlated impurity settings using species selective optical potentials.

scholarly journals Bio-Inspired Modality Fusion for Active Speaker Detection

2021 ◽  
Vol 11 (8) ◽  
pp. 3397
Author(s):  
Gustavo Assunção ◽  
Nuno Gonçalves ◽  
Paulo Menezes
Keyword(s):  
Superior Colliculus ◽  
Visual Information ◽  
Human Beings ◽  
Validation Process ◽  
Detection Approach ◽  
Wide Range ◽  
Speaker Detection ◽  
The One ◽  
The Brain ◽  
Fusion Ability

Human beings have developed fantastic abilities to integrate information from various sensory sources exploring their inherent complementarity. Perceptual capabilities are therefore heightened, enabling, for instance, the well-known "cocktail party" and McGurk effects, i.e., speech disambiguation from a panoply of sound signals. This fusion ability is also key in refining the perception of sound source location, as in distinguishing whose voice is being heard in a group conversation. Furthermore, neuroscience has successfully identified the superior colliculus region in the brain as the one responsible for this modality fusion, with a handful of biological models having been proposed to approach its underlying neurophysiological process. Deriving inspiration from one of these models, this paper presents a methodology for effectively fusing correlated auditory and visual information for active speaker detection. Such an ability can have a wide range of applications, from teleconferencing systems to social robotics. The detection approach initially routes auditory and visual information through two specialized neural network structures. The resulting embeddings are fused via a novel layer based on the superior colliculus, whose topological structure emulates spatial neuron cross-mapping of unimodal perceptual fields. The validation process employed two publicly available datasets, with achieved results confirming and greatly surpassing initial expectations.

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