Planarity testing
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Completely non-fused electron acceptor with 3D-interpenetrated crystalline structure enables efficient and stable organic solar cell Open
Non-fullerene acceptors (NFAs) based on non-fused conjugated structures have more potential to realize low-cost organic photovoltaic (OPV) cells. However, their power conversion efficiencies (PCEs) are much lower than those of the fused-ri…
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Synchronized Offset Stacking: A Concept for Growing Large-Domain and Highly Crystalline 2D Covalent Organic Frameworks Open
Covalent organic frameworks (COFs), formed by reversible condensation of rigid organic building blocks, are crystalline and porous materials of great potential for catalysis and organic electronics. Particularly with a view of organic elec…
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Stereoselective arene formation Open
The common perception of arenes as flat and symmetric entities is juxtaposed to the counterintuitive circumstance that stereoselective arene formation offers a means to prepare an exceptional range of chiral aromatic structures in isomeric…
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Cyclobutanes in Small‐Molecule Drug Candidates Open
Cyclobutanes are increasingly used in medicinal chemistry in the search for relevant biological properties. Important characteristics of the cyclobutane ring include its unique puckered structure, longer C−C bond lengths, increased C−C π‐c…
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Structural Engineering of Luminogens with High Emission Efficiency Both in Solution and in the Solid State Open
Developing molecules with high emission efficiency both in solution and the solid state is still a great challenge, since most organic luminogens are either aggregation‐caused quenching or aggregation‐induced emission molecules. This dilem…
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The future and promise of flat optics: a personal perspective Open
Metasurfaces enable the redesign of optical components into thin, planar and multifunctional elements, promising a major reduction in footprint and system complexity as well as the introduction of new optical functions. The planarity of fl…
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Design strategies for improving the crystallinity of covalent organic frameworks and conjugated polymers: a review Open
This review summarizes the strategies for improving the crystallinity of covalent organic frameworks and conjugated polymers. The strategies include planarity modulation, fluorine substitution, side chain engineering, and so on.
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Three-Dimensional Lead Iodide Perovskitoid Hybrids with High X-ray Photoresponse Open
Large organic A cations cannot stabilize the 3D perovskite AMX3 structure because they cannot be accommodated in the cubo-octhedral cage (do not follow the Goldschmidt tolerance factor rule), and they generally template low-dimensional str…
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Planar Prior Assisted PatchMatch Multi-View Stereo Open
The completeness of 3D models is still a challenging problem in multi-view stereo (MVS) due to the unreliable photometric consistency in low-textured areas. Since low-textured areas usually exhibit strong planarity, planar models are advan…
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Pyrrolo[3,2‐<i>b</i>]pyrroles—From Unprecedented Solvatofluorochromism to Two‐Photon Absorption Open
A combined experimental and theoretical study of the two‐photon absorption (2PA) properties of a series of quadrupolar molecules possessing a highly electron‐rich heterocyclic core, pyrrolo[3,2‐ b ]pyrrole, is presented. In agreement with …
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Conjugation- and Aggregation-Directed Design of Covalent Organic Frameworks as White-Light-Emitting Diodes Open
2D covalent organic frameworks (COFs) have emerged as a promising class of organic luminescent materials due to their structural diversity, which allows the systematic tuning of organic building blocks to optimize emitting properties. Howe…
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Membrane perforation by the pore-forming toxin pneumolysin Open
Significance Pneumolysin, a pore-forming toxin of Streptococcus pneumoniae , assembles into rings on cholesterol-containing membranes of host cells. -hairpins form a barrel-shaped transmembrane -sheet that perforates the membrane, lead…
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Increasing Molecular Planarity through Donor/Side‐Chain Engineering for Improved NIR‐IIa Fluorescence Imaging and NIR‐II Photothermal Therapy under 1064 nm Open
Developing conjugated small molecules (CSM) with intense NIR‐II (1000–1700 nm) absorption for phototheranostic is highly desirable but remains a tremendous challenge due to a lack of reliable design guidelines. This study reports a high‐pe…
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To bend or not to bend – are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity? Open
The role of heteratoms in defining the conformation in conjugated structures is discussed.
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Evaluation of 3-Dimensionality in Approved and Experimental Drug Space Open
The 3-dimensional (3D) structure of therapeutics and other bioactive molecules is an important factor in determining the strength and selectivity of their protein-ligand interactions. Previous efforts have considered the strain introduced …
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2P2Idb v2: update of a structural database dedicated to orthosteric modulation of protein–protein interactions Open
2P2Idb is a hand-curated structural database dedicated to protein-protein interactions with known small molecule orthosteric modulators. It compiles the structural information related to orthosteric inhibitors and their target [i.e. relate…
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Correlation of Local Isomerization Induced Lateral and Terminal Torsions with Performance and Stability of Organic Photovoltaics Open
Organic photovoltaics (OPVs) have achieved great progress in recent years due to delicately designed non-fullerene acceptors (NFAs). Compared with tailoring of the aromatic heterocycles on the NFA backbone, the incorporation of conjugated …
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3D reconstruction from multi-view VHR-satellite images in MicMac Open
This work addresses the generation of high quality digital surface models by fusing multiple depths maps calculated with the dense image matching method. The algorithm is adapted to very high resolution multi-view satellite images, and the…
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Regiospecific Incorporation of Acetylene Linker in High‐Electron Mobility Dimerized Acceptors for Organic Solar Cells with High Efficiency (18.8%) and Long 1‐Sun Lifetime (> 5000 h) Open
The commercialization of organic solar cells (OSCs) requires both high power conversion efficiency (PCE) and long‐term stability. However, the lifetime of the OSCs containing small‐molecule acceptors (SMA) should be significantly enhanced.…
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Breathing-Dependent Redox Activity in a Tetrathiafulvalene-Based Metal–Organic Framework Open
"Breathing" metal-organic frameworks (MOFs) that involve changes in their structural and physical properties upon an external stimulus are an interesting class of crystalline materials due to their range of potential applications including…
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An isolable, crystalline complex of square-planar silicon(IV) Open
The structure and reactivity of silicon(IV), the second most abundant element in our Earth's crust, is determined by its invariant tetrahedral coordination geometry. Silicon(IV) with a square-planar configuration (ptSi IV ) represents a tr…
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Replacement of Biphenyl by Bipyridine Enabling Powerful Hole Transport Materials for Efficient Perovskite Solar Cells Open
Here, 2,2′‐ and 3,3′‐bipyridine are introduced for the first time as the core structure to get two new hole transport materials (HTMs), namely F22 and F33. The electron‐withdrawing nature of bipyridine lowers the HOMO level of the new comp…
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Planarity and street network representation in urban form analysis Open
Models of street networks underlie research in urban travel behavior, accessibility, design patterns, and morphology. These models are commonly defined as planar, meaning they can be represented in two dimensions without any underpasses or…
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Enhancing Polymer Photovoltaic Performance via Optimized Intramolecular Ester-Based Noncovalent Sulfur···Oxygen Interactions Open
Head-to-head (HH) bithiophenes are typically avoided in polymer semiconductors since they engender undesirable steric repulsions, leading to a twisted backbone. While introducing electron-donating alkoxy chains can lead to intramolecular n…
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Indolo-naphthyridine-6,13-dione Thiophene Building Block for Conjugated Polymer Electronics: Molecular Origin of Ultrahigh n-Type Mobility Open
In this work, we present the synthesis and characterization of four conjugated polymers containing a novel chromophore for organic electronics based on an indigoid structure. These polymers exhibit extremely small band gaps of ~1.2 eV, imp…
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The Molecular Structure of <i>gauche</i>‐1,3‐Butadiene: Experimental Establishment of Non‐planarity Open
The planarity of the second stable conformer of 1,3‐butadiene, the archetypal diene for the Diels–Alder reaction in which a planar conjugated diene and a dienophile combine to form a ring, is not established. The most recent high level cal…
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Parameterized Complexity of 1-Planarity Open
We consider the problem of drawing graphs with at most one crossing per edge. These drawings, and the graphs that can be drawn in this way, are called $1$-planar. Finding $1$-planar drawings is known to be ${\mathsf{NP}}$-hard, but we prov…
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Chiral Distorted Hexa‐<i>peri</i>‐hexabenzocoronenes Bearing a Nonagon‐Embedded Carbohelicene Open
A new family of chiral saddle‐helix hybrid nanographenes is reported. The first hexa‐ peri ‐hexabenzocoronene (HBC) analogues bearing a nine‐membered carbocycle are presented. Furthermore, for the first time, π‐extended carbo[ n ]helicenes…
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How Big is the Pinacol Boronic Ester as a Substituent? Open
The synthetically versatile pinacol boronic ester group (Bpin) is generally thought of as a bulky moiety because of the two adjacent quaternary sp 3 ‐hydribized carbon atoms in its diol backbone. However, recent diastereoselective reaction…
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A learned shape-adaptive subsurface scattering model Open
Subsurface scattering, in which light refracts into a translucent material to interact with its interior, is the dominant mode of light transport in many types of organic materials. Accounting for this phenomenon is thus crucial for visual…