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   Articles with "intermolecular interaction" as a keyword



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Boron-Based Multi-Resonance TADF Emitter with Suppressed Intermolecular Interaction and Isomer Formation for Efficient Pure Blue OLEDs.

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recommendations! Published in 2022 at "Small"

DOI: 10.1002/smll.202107574

Abstract: Multi-resonance (MR) thermally activated delayed fluorescent (TADF) emitters are highly attractive due to their superior color purity as well as efficient light-harvesting ability from singlets and triplets. However, boron and nitrogen-based MR-TADF emitters suffer from… read more here.

Keywords: tadf emitter; interaction; suppressed intermolecular; multi resonance ... See more keywords
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Fentanyl Assay Derived from Intermolecular Interaction-Enabled Small Molecule Recognition (iMSR) with Differential Impedance Analysis for Point-of-Care Testing.

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recommendations! Published in 2022 at "Analytical chemistry"

DOI: 10.1021/acs.analchem.2c00017

Abstract: Rapid and effective differentiation and quantification of a small molecule drug, such as fentanyl, in bodily fluids are major challenges for diagnosis and personal medication. However, the current toxicology methods used to measure drug concentration… read more here.

Keywords: small molecule; molecule recognition; enabled small; intermolecular interaction ... See more keywords
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Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12].

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recommendations! Published in 2019 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.8b01098

Abstract: We present benchmark results for the A24, S66, and X40 sets of intermolecular interaction energies obtained with our recently developed PNO-LCCSD(T)-F12 method. Using the aug-cc-pVQZ-F12 basis set and tight domain options, the root-mean-square (RMSD) and… read more here.

Keywords: lccsd f12; pno lccsd; intermolecular interaction; interaction energies ... See more keywords
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Naphthobisthiadiazole-Based π-Conjugated Polymers for Nonfullerene Solar Cells: Suppressing Intermolecular Interaction Improves Photovoltaic Performance.

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recommendations! Published in 2022 at "ACS applied materials & interfaces"

DOI: 10.1021/acsami.2c01606

Abstract: Naphthobisthiadiazole has been known as a promising building unit of π-conjugated polymers for organic photovoltaics (OPVs). Here, we synthesized new NTz-based polymers that were combined with a benzodithiophene (BDT) unit having alkylthienyl substituents in the… read more here.

Keywords: pntzbdt; polymers nonfullerene; intermolecular interaction; conjugated polymers ... See more keywords

Comparison of Carboxybetaine with Sulfobetaine as Lipid Headgroup Involved in Intermolecular Interaction between Lipids in the Membrane

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recommendations! Published in 2017 at "ACS Omega"

DOI: 10.1021/acsomega.7b00574

Abstract: Diacylglycerides (DAGs) constitute an important category of lipids owing to their ability to form a lipid membrane, which can be used in a wide variety of biomedical applications. DAGs often include a zwitterionic polar headgroup… read more here.

Keywords: headgroup; dppc; dppc dpcb; intermolecular interaction ... See more keywords
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Intermolecular Interaction in Methylene Halide (CH2F2, CH2Cl2, CH2Br2 and CH2I2) Dimers

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recommendations! Published in 2019 at "Molecules"

DOI: 10.3390/molecules24091810

Abstract: The intermolecular interaction in difluoromethane, dichloromethane, dibromomethane, and diiodomethane dimers has been investigated using high level quantum chemical methods. The potential energy curve of intermolecular interaction along the C⋯C bond distance obtained using the coupled-cluster… read more here.

Keywords: halide ch2f2; methylene halide; ch2f2 ch2cl2; interaction methylene ... See more keywords
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Intramolecular and Intermolecular Interaction Switching in the Aggregates of Perylene Diimide Trimer: Effect of Hydrophobicity

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recommendations! Published in 2023 at "Molecules"

DOI: 10.3390/molecules28073003

Abstract: The research on perylene diimide (PDI) aggregates effectively promotes their applications in organic photovoltaic solar cells and fluorescent sensors. In this paper, a PDI fabricated with three peripheral PDI units (N, N’-bis(6-undecyl) perylene-3,4,9,10-bis(dicarboximide)) is investigated.… read more here.

Keywords: intramolecular intermolecular; hydrophobicity; trimer; water ... See more keywords