The role of local environment on the electronic properties of a novel blue-emitting donor-acceptor compound

2016 ◽  
Author(s):  
Christian M. Legaspi ◽  
Regan E. Stubbs ◽  
David J. Yaron ◽  
Linda A. Peteanu ◽  
Abraham Kemboi ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Local Environment ◽  
Donor Acceptor

Synthesis and characterisation of fluorenone–thiophene-based donor–acceptor oligomers: role of moiety sequence upon packing and electronic properties

2010 ◽  
Vol 34 (9) ◽  
pp. 1961 ◽  
Author(s):  
William Porzio ◽  
Silvia Destri ◽  
Mariacecilia Pasini ◽  
Umberto Giovanella ◽  
Massimo Ragazzi ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Donor Acceptor

Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models

2019 ◽  
Author(s):  
Qi Yuan ◽  
Alejandro Santana-Bonilla ◽  
Martijn Zwijnenburg ◽  
Kim Jelfs
Keyword(s):  
Neural Network ◽  
Electronic Properties ◽  
Transfer Learning ◽  
Recurrent Neural Network ◽  
Chemical Space ◽  
Generative Models ◽  
Molecular Features ◽  
Donor Acceptor ◽  
Homo Lumo ◽  
Training Sets

<p>The chemical space for novel electronic donor-acceptor oligomers with targeted properties was explored using deep generative models and transfer learning. A General Recurrent Neural Network model was trained from the ChEMBL database to generate chemically valid SMILES strings. The parameters of the General Recurrent Neural Network were fine-tuned via transfer learning using the electronic donor-acceptor database from the Computational Material Repository to generate novel donor-acceptor oligomers. Six different transfer learning models were developed with different subsets of the donor-acceptor database as training sets. We concluded that electronic properties such as HOMO-LUMO gaps and dipole moments of the training sets can be learned using the SMILES representation with deep generative models, and that the chemical space of the training sets can be efficiently explored. This approach identified approximately 1700 new molecules that have promising electronic properties (HOMO-LUMO gap <2 eV and dipole moment <2 Debye), 6-times more than in the original database. Amongst the molecular transformations, the deep generative model has learned how to produce novel molecules by trading off between selected atomic substitutions (such as halogenation or methylation) and molecular features such as the spatial extension of the oligomer. The method can be extended as a plausible source of new chemical combinations to effectively explore the chemical space for targeted properties.</p>

Preponderant role of pentafluorophenyl moieties for tuning the electronic properties of extended benzodifuran-azomethine derivatives

2021 ◽  
Author(s):  
Chady Moussallem ◽  
Magali Allain ◽  
Frédéric Gohier ◽  
Pierre Frere
Keyword(s):  
Electronic Properties ◽  
Electron Donor ◽  
Electron Acceptor

From a central 3,7-bis(perfluorophenyl)-BDF unit, the extension performed with electron acceptor perfluorophenyl groups and/or electron donor N,N-dimethylamino groups via an imine link leads to symmetrical AAA and DAD or dissymmetrical...

Electronic properties of an electron donor-acceptor polymer blend

1988 ◽  
Vol 21 (6) ◽  
pp. 1888-1890 ◽  
Author(s):  
Toshiyuki Uryu ◽  
Haruki Ohkawa ◽  
Takashi Furuichi ◽  
Ryuichi Oshima
Keyword(s):  
Electronic Properties ◽  
Polymer Blend ◽  
Electron Donor ◽  
Donor Acceptor

The role of potential fluctuations in continuous-wave donor–acceptor pair luminescence of heavily doped materials

1999 ◽  
Vol 75 (9) ◽  
pp. 1243-1245 ◽  
Author(s):  
I. Kuskovsky ◽  
D. Li ◽  
G. F. Neumark ◽  
V. N. Bondarev ◽  
P. V. Pikhitsa
Keyword(s):  
Continuous Wave ◽  
Acceptor Pair ◽  
Potential Fluctuations ◽  
Donor Acceptor ◽  
Heavily Doped ◽  
Donor Acceptor Pair ◽  
Doped Materials

Fused donor–acceptor π-conjugated diazatruxenones: synthesis and electronic properties

2018 ◽  
Vol 5 (11) ◽  
pp. 1748-1755 ◽  
Author(s):  
Angela Benito-Hernández ◽  
Mardia T. El-Sayed ◽  
Juan T. López Navarrete ◽  
M. Carmen Ruiz Delgado ◽  
Berta Gómez-Lor
Keyword(s):  
Charge Transport ◽  
Electronic Properties ◽  
Acceptor Molecule ◽  
Promising Candidate ◽  
Donor Acceptor

A promising candidate for ambipolar charge transport: a disk-like platform, diazatruxenone, as a novel, compact and planar donor–acceptor molecule.

scholarly journals Lipid Metabolic Reprogramming in Hepatocellular Carcinoma

Cancers ◽  
2018 ◽  
Vol 10 (11) ◽  
pp. 447 ◽  
Author(s):  
Hayato Nakagawa ◽  
Yuki Hayata ◽  
Satoshi Kawamura ◽  
Tomoharu Yamada ◽  
Naoto Fujiwara ◽  
...  
Keyword(s):  
Risk Factors ◽  
Hepatocellular Carcinoma ◽  
Local Environment ◽  
Metabolic Reprogramming ◽  
Glutamine Metabolism ◽  
Metabolic Alterations ◽  
Rich Condition ◽  
Visceral Adipose ◽  
Hcc Cells

Metabolic reprogramming for adaptation to the local environment has been recognized as a hallmark of cancer. Although alterations in fatty acid (FA) metabolism in cancer cells have received less attention compared to other metabolic alterations such as glucose or glutamine metabolism, recent studies have uncovered the importance of lipid metabolic reprogramming in carcinogenesis. Obesity and nonalcoholic steatohepatitis (NASH) are well-known risk factors of hepatocellular carcinoma (HCC), and individuals with these conditions exhibit an increased intake of dietary FAs accompanied by enhanced lipolysis of visceral adipose tissue due to insulin resistance, resulting in enormous exogenous FA supplies to hepatocytes via the portal vein and lymph vessels. This “lipid-rich condition” is highly characteristic of obesity- and NASH-driven HCC. Although the way in which HCC cells adapt to such a condition and exploit it to aid their progression is not understood, we recently obtained new insights into this mechanism through lipid metabolic reprogramming. In addition, accumulating evidence supports the importance of lipid metabolic reprogramming in various situations of hepatocarcinogenesis. Thus, in this review, we discuss the latest findings regarding the role of FA metabolism pathways in hepatocarcinogenesis, focusing on obesity- and NASH-driven lipid metabolic reprogramming.

scholarly journals Photocatalytic H2 generation over In2TiO5, Ni substituted In2TiO5 and NiTiO3 – a combined theoretical and experimental study

RSC Advances ◽  
2015 ◽  
Vol 5 (75) ◽  
pp. 61218-61229 ◽  
Author(s):  
A. M. Banerjee ◽  
M. R. Pai ◽  
A. Arya ◽  
S. R. Bharadwaj
Keyword(s):  
Crystal Structure ◽  
Experimental Study ◽  
Optical Absorption ◽  
Electronic Properties ◽  
Absorption Properties ◽  
H2 Generation ◽  
Ni Substitution ◽  
Consequent Effect ◽  
Photocatalytic H2 Generation

Role of Ni substitution in modifying the crystal structure, optical absorption properties and electronic properties of indium titanate, In2(1−x)Ni2xTiO5−δ (0.0 ≤ 2x ≤ 0.4) and its consequent effect on the photocatalytic properties for H2 generation.

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