jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dongyu Zhang | Jacques Peixoto | Yuanyuan Zhan | Mert O. Astam | Tom Bus | Joost J. B. van der Tol | Dirk J. Broer | Danqing Liu
Source: Advanced Materials (article, 2023-05-01)
Field: Materials Science — Materials Chemistry

Reversible Perspiring Artificial “Fingertips” (Adv. Mater. 18/2023) Artificial Fingertips Human fingertips with intricate structures and delicate perspiration system help people in gripping, climbing, or even more complex activities. In article number 2209729, Dirk J. Broer, Danqing Liu, and co-workers report the design of a coating made of cholesteric liquid crystal networks to mimic not only the unique fingerprint topography but also the liquid secretion in human fingertips. The biomimetic perspiration of the coating is reversible, as controlled by light, which can be used to fine-tune the surface tribological property. The performance of this material shows its potential to be applied for robotic devices. Perspiration ; Materials science ; Nanotechnology ; Coating ; Tribology ; Cholesteric liquid crystal ; Composite material Pickering emulsions and particle stabilization ; Advanced Materials and Mechanics ; Advanced Sensor and Energy Harvesting Materials
Authors: special to C EN Mark Peplow
Source: C&EN Global Enterprise (article, 2023-02-06)
Field: Chemistry — Organic Chemistry

Fueling controversy Artificial molecular machines now come in a dizzying variety of forms, including motors, pumps, and data-reading ratchets. While some machines are powered by light, a growing number are driven by chemical reactions with fuel molecules. Chemists are now learning how to fine-tune these chemical fuels to improve the machines’ performance and are building autonomous machines that keep ticking as long as they have a fuel supply. But the work is also fueling debate about the machines’ fundamental operating principles. As researchers grapple with the kinetics and thermodynamics of molecular machines, many believe that developing a more robust set of design principles for these nanosized devices will ultimately help the field. The workshops of molecular machinists seem to be growing louder by the year. You can almost hear the imaginary whirring of their nanoscale devices, accompanied by an anvil chorus of tiny but industrious hammers. Over the past couple of decades, Business Supramolecular Chemistry and Complexes ; Fuel Cells and Related Materials ; Supramolecular Self-Assembly in Materials
Authors: Yingying Cai | Philipp Vana
Source: Angewandte Chemie (article, 2023-11-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Innentitelbild: 2D Plasmonische Moleküle durch Wasserstoffbrückenbindungen zwischen polymerbeschichteten Nanopartikeln (Angew. Chem. 47/2023) 2D plasmonic molecules are constructed by hydrogen bond interaction between a donor–acceptor pair of polymer-grafted gold nanoparticles. As demonstrated in the Research Article (e202309798) by Yingying Cai and Philipp Vana, the weak yet multidentate hydrogen bonding allows a structural rearrangement from 3D to 2D when cast onto a substrate. Precise control of the coordination number is enabled by fine-tuning the interparticle interaction. Hydrogen bond ; Denticity ; Molecule ; Chemistry ; Acceptor ; Substrate (aquarium) ; Nanotechnology ; Crystallography ; Materials science ; Crystal structure ; Physics ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Dendrimers and Hyperbranched Polymers ; Nanomaterials for catalytic reactions
Authors: R.M.G. Rajapakse | Benjamin R. Horrocks | H. M. N. P. Gunarathna | A. U. Malikaramage | M. G. S. A. M. E. W. D. D. K. Egodawele | W. H. M. R. N. K. Herath | Lahiru Sandakelum | V. M. Y. S. U. Bandara | W. V. N. S. Bowaththa | J. M. Susanthi Jayasinghe | V. N. Seneviratne | Udayana Ranatunga | L. L. K. Perera | S.M. Dassanayake | Chandana P. Udawatte
Source: Research Square (preprint, 2023-09-21)
Field: Materials Science — Polymers and Plastics

Computational analysis and experimental verification of donor-acceptor behaviour of berberine, and its co-oligomers and co-polymers with ethylenedıoxythıophene Abstract The donor-acceptor (D-A) type of conjugated polymers has emerged as the paradigm of the third generation of electronically conducting polymers demonstrating improved infrared activity and intrinsic electronic conductivity. Judicious selection of donor (D) and acceptor (A) monomers for copolymerization can further fine-tune these properties. Notably, for such refinement, natural compounds provide many conjugated molecules with various functional groups. Berberine cation (Ber + ) found in Coscinium fenestratum has extensive conjugation and contains both an electron deficient isoquinolium A moiety and electron-rich D-type methylenedioxy and methoxy groups. The incorporation of natural products in electronic materials is a novel area of research which opens a wide scope for future electronic and optoelectronic devices. Investigation of their fundamental properties via computer simulations is therefore important. In this study, quantum chemical calculations are performed using density functional theory (DFT) to investigate the electronic and optical properties of oligomers of Ber + and 3,4-ethylenedioxythiophene (EDOT) and to explore the possibilities for homo-polymerization of Ber + and its copolymerization with EDOT. It has been revealed that homo-polymerization is not favoured but copolymerization with EDOT is possible. As such, Ber + was copolymerized with EDOT and the copolymers formed by electro-polymerization are extensively characterised and the D-A behaviour of the copolymers verified. Furthermore, the theoretical predictions have been compared with the experimental data. Copolymer ; Polymerization ; Moiety ; Conjugated system ; Acceptor ; Polymer ; Materials science ; Density functional theory ; Monomer ; Molecule ; Electron acceptor ; Polymer chemistry ; Chemistry ; Computational chemistry ; Photochemistry ; Organic chemistry ; Physics Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Photochromic and Fluorescence Chemistry
Authors: Ty Balduf | James D. Blakemore | Marco Caricato
Source: ChemRxiv (preprint, 2023-04-19)
Field: Chemistry — Inorganic Chemistry

Computational Insights into Ligand Influences on Hydrogen Generation with [Cp*Rh] Hydrides This work reports a computational investigation of the effect of ancillary ligands on the activity of a Rh catalyst for hydrogen evolution based on the [Cp*Rh] motif (Cp* = η5-pentamethylcyclopentadienyl). Specifically, we investigate why a bipyridyl (bpy) ligand leads to H2 generation but diphenylphosphino-based (dpp) ligands do not. We compare the full ligands to simplified models and systematically vary structural features to ascertain their effect on the reaction energy of each catalytic step. The calculations, based on density functional theory, show that the main effect on reactivity is the choice of linker atom, followed by its coordination. In particular, P stabilizes the intermediate Rh-hydride species by donating electron density to the Rh, thus inhibiting the reaction towards H2 generation. Conversely N, a more electron withdrawing center, favors H2 generation at the price of destabilizing the hydride intermediate, which cannot be isolated experimentally and makes determining the mechanism for this reaction more difficult. We also find that steric effects of bulky substituents on the main ligand scaffold can lead to large effects on the reactivity, which may be challenging to fine-tune. On the other hand, structural features like the bite angle of the bidentate ligand have a much smaller impact on reactivity. Therefore, we propose that the choice of linker atom is key for the catalytic activity of this species, which can be further fine-tuned by a proper choice of electron-directing groups on the ligand scaffold. Reactivity (psychology) ; Chemistry ; Steric effects ; Hydride ; Ligand (biochemistry) ; Density functional theory ; Denticity ; Catalysis ; Linker ; Hydrogen atom ; Computational chemistry ; Stereochemistry ; Hydrogen ; Combinatorial chemistry ; Metal ; Organic chemistry ; Alkyl Asymmetric Hydrogenation and Catalysis ; Electrocatalysts for Energy Conversion ; Metalloenzymes and iron-sulfur proteins
Authors: Samyutha Ayalasomayajula | Yashas Shashidhara | Ishaan Gupta | Anish Kataria | S.M. Shashidhara
Source: SSRN Electronic Journal (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Enhancing Polymerization Reaction Predictions of Epoxy Resin Through Multimodal learning with Chemoinformatics Data Cheminformatics ; Epoxy ; Polymerization ; Chemistry ; Computer science ; Organic chemistry ; Computational chemistry ; Polymer Machine Learning in Materials Science ; Epoxy Resin Curing Processes ; Various Chemistry Research Topics
Authors: Joseph Watson | Ruth Pollard | Marc K. Etherington | Jonathan P. Knowles
Source: ChemRxiv (preprint, 2023-04-18)
Field: Chemistry — Organic Chemistry

A modular approach to tuning the charge transfer properties of photoluminescent quinine analogues. We have shown that Pd-catalysed cascade processes provide molecular access to rigid quinoline-containing tetracylic amines. This enables fine-tuning of the through-space charge transfer (TSCT) state formation by variation of both N-aryl distance and quinoline substitution. It was observed that decreasing the N-aryl distance enhanced the formation of the TSCT species giving control over emission colour and photoluminescence quantum yield. Methoxylation of the quinoline unit decreases the propensity of TSCT formation. This systematic study provides great insight for TSCT formation with impact on further understanding dimeric, excimeric and exciplex species. Quinoline ; Photoluminescence ; Modular design ; Chemistry ; Aryl ; Photochemistry ; Excimer ; Charge (physics) ; Chemical physics ; Cascade ; Fluorescence ; Materials science ; Organic chemistry ; Optoelectronics ; Physics ; Computer science ; Optics Synthesis and Biological Evaluation ; Click Chemistry and Applications ; Chemistry and Chemical Engineering
Authors: Kazuhiro Ueda | Shigeki Fujiyama | Reìzo Kato
Source: arXiv (Cornell University) (preprint, 2023-07-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Quantum Phase Transition of Organic Spin Liquid Tuned by Mixing Counterions We found a plateau in the magnitude of the isolated magnetic moments as a function of the anisotropy of the transfer integral (t'/t) in the gapless quantum spin liquid (QSL) phase of an S=1/2 triangular lattice molecular solid X[Pd(dmit)2]2 (dmit = 1,3-dithiole-2-thione-4,5-dithiolate), accomplished by a fine-tuning of t'/t through the mixing of cations, X. In contrast, the magnetic susceptibility at the lowest temperature in the QSL phase parametrized by t'/t evinces an unconventional suppression approaching the quantum phase transition, implying significant critical fluctuations. Condensed matter physics ; Quantum spin liquid ; Quantum phase transition ; Anisotropy ; Quantum ; Spin (aerodynamics) ; Mixing (physics) ; Phase transition ; Gapless playback ; Lattice (music) ; Phase (matter) ; Quantum phases ; Chemistry ; Quantum fluctuation ; Physics ; Quantum mechanics ; Spin polarization ; Thermodynamics Organic and Molecular Conductors Research ; Advanced Condensed Matter Physics ; Perovskite Materials and Applications
Authors: Tao Jin | Long Yang | Xinyue Zhang | Wen Li | Yanzhong Pei
Source:  (preprint, 2023-07-05)
Field: Materials Science — Materials Chemistry

Spacing of close-packed layers as a guidance for symmetry manipulation of IV-VI / Ⅰ-Ⅴ-Ⅵ2 thermoelectrics The factor that the crystal-structure symmetry in real space can be well inherited in the reciprocal space, leads high-symmetry materials to be top candidates for thermoelectrics due to the possibly resultant high electronic band degeneracy. A general indicator, that can quantitatively describe how crystal structure changes, would help facilitate the advanced thermoelectric material design. For cubic close-packed structures, the spatial environment of the same crystallographic plane family is isotropic, such that the distances between the close-packed layers can be derived from atomic distances within layers. Inspired by this, the relationship between the inter- and intra-layer geometric information can be used for comparing crystal structures with their desired cubic symmetry. The spacing of close-packed layers was found to be an essential indicator for the crystal structure symmetry in Ⅳ-Ⅵ chalcogenides and group I-Ⅴ-VI ternary semiconductors, both of which are historically important thermoelectrics. The continuous structure evolution towards high symmetry can be described by the layer spacing when temperature or/and composition change, which is demonstrated by a series of pristine and alloyed thermoelectric materials in this work. The layer spacing based guidance provides a quantitative pathway for manipulating crystal structures to fine tune the electronic band convergence in high-performance thermoelectric materials. Thermoelectric effect ; Thermoelectric materials ; Ternary operation ; Materials science ; Crystal (programming language) ; Isotropy ; Symmetry (geometry) ; Crystal structure ; Semiconductor ; Electronic structure ; Condensed matter physics ; Crystallography ; Geometry ; Optics ; Chemistry ; Optoelectronics ; Physics ; Thermodynamics ; Computer science Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; 2D Materials and Applications
Authors: Zhicheng Tang
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Engineering Pt Single Atom Catalyst with Abundant Lattice Oxygen by Dual Nanospace Confinement Strategy for the Efficient Catalytic Elimination of Vocs Catalysis ; Dual (grammatical number) ; Lattice (music) ; Oxygen atom ; Oxygen ; Atom (system on chip) ; Materials science ; Nanotechnology ; Chemistry ; Chemical engineering ; Physics ; Computer science ; Engineering ; Organic chemistry ; Embedded system ; Molecule Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Nanomaterials for catalytic reactions
Authors: Hridoy Jyoti Bora | Palash Jyoti Boruah | Parismita Kalita | Gautomi Gogoi | H. Bailung | Neelotpal Sen Sarma | Anamika Kalita
Source: Chemistry - A European Journal (article, 2023-05-30)
Field: Materials Science — Materials Chemistry

Cover Feature: Enabling Ultrahigh Surface Area of Covalently‐linked Organic Framework for Boosted CO<sub>2</sub> Capture: An Air Liquid Interfacial Plasma as Post‐furnishing Protocol (Chem. Eur. J. 38/2023) The underlying features of the presented work is a newly devised strategic economical post-furnishing protocol, that is, air–liquid interfacial plasma (ALIP), on a covalently linked organic framework (COF) material for explicitly fine-tuning the surface properties and subsequently developing a new pathway towards boosted CO2 capture. More information can be found in the Research Article by A. Kalita and co-workers (DOI: 10.1002/chem.202300756). Covalent bond ; Cover (algebra) ; Feature (linguistics) ; Protocol (science) ; Plasma ; Covalent organic framework ; Chemical engineering ; Surface (topology) ; Work (physics) ; Chemistry ; Materials science ; Environmental science ; Nanotechnology ; Process engineering ; Organic chemistry ; Mechanical engineering ; Engineering ; Physics Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Gao Chi
Source: Applied and Computational Engineering (article, 2023-05-25)
Field: Chemistry — Physical and Theoretical Chemistry

An Overview of Retrosynthesis Analysisa Synthetic Approach Retrosynthesis analysis is a key skill in synthetic chemistry. Learning retrosynthesis can help scholars to have a deeper understanding in the reactivity and structure of chemical molecules. However, most high school students lack the understanding in this field. As to solve this problem, this work aims to give an introductory overview of retrosynthesis. In this paper, several key principles and typical strategies of retrosynthesis are introduced. The Principles part includes the basic terms of retrosynthesis, types of disconnections (one-group disconnection, two-group disconnection, pericyclic disconnection, illogical disconnection and fine tuning) and characteristics of a good disconnection. The Strategies part includes (1, y) Dioxygenation pattern, the common atom approach how to exploit symmetry. Two examples are also illustrated as applications of retrosynthesis analysis. This work will help students to be able to use basic retrosynthesis analysis skills to disconnect certain molecules. Specifically, to recognize good disconnections and design reasonable synthetic routes for the target molecules. Retrosynthetic analysis ; Disconnection ; Key (lock) ; Sketch ; Computer science ; Artificial intelligence ; Engineering ; Algorithm ; Computer security ; Chemistry Various Chemistry Research Topics
Authors: Alireza Bagherpour | Paul Baral | Marie-Stéphane Colla | Andrey Orekhov | Hosni Idrissi | Émile Haye | Thomas Pardoen | Stéphane Lucas
Source: Coatings (article, 2023-12-14)
Field: Materials Science — Materials Chemistry

Tailoring Mechanical Properties of a-C:H:Cr Coatings The development of coatings with tunable performances is critical to meet a wide range of technological applications each one with different requirements. Using the plasma-enhanced chemical vapor deposition (PECVD) process, scientists can create hydrogenated amorphous carbon coatings doped with metal (a-C:H:Me) with a broad range of mechanical properties, varying from those resembling polymers to ones resembling diamond. These diverse properties, without clear relations between the different families, make the material selection and optimization difficult but also very rich. An innovative approach is proposed here based on projected performance indices related to fracture energy, strength, and stiffness in order to classify and optimize a-C:H:Me coatings. Four different a-C:H:Cr coatings deposited by PECVD with Ar/C2H2 discharge under different bias voltage and pressures are investigated. A path is found to produce coatings with a selective critical energy release rate between 5–125 J/m2 without compromising yield strength (1.6–2.7 GPa) and elastic limit (≈0.05). Finally, fine-tuned coatings are categorized to meet desired applications under different testing conditions. Materials science ; Plasma-enhanced chemical vapor deposition ; Chemical vapor deposition ; Diamond-like carbon ; Amorphous solid ; Composite material ; Stiffness ; Carbon fibers ; Deposition (geology) ; Yield (engineering) ; Amorphous carbon ; Polymer ; Nanotechnology ; Thin film ; Composite number Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; Advanced materials and composites
Authors: Yuanhui Zuo | Yanlong Tang | Qingchun Zhang | Huancong Shi | Shijian Lu
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Sterical Self-Consistency of Carbonaceous Nanopolyhedra Triggered by Introduced Cnts to Optimize Orr Performance Consistency (knowledge bases) ; Nanotechnology ; Materials science ; Carbon nanotube ; Computer science ; Artificial intelligence Mesoporous Materials and Catalysis ; Catalysis and Hydrodesulfurization Studies ; Catalysis and Oxidation Reactions
Authors: Giovanni Preda | Sebastian Jung | Gennaro Pescitelli | Lorenzo Cupellini | Dominique Armspach | Dario Pasini
Source: Chemistry - A European Journal (article, 2023-10-24)
Field: Chemistry — Spectroscopy

Cover Feature: Enabling Stereochemical Communication and Stimuli‐Responsive Chiroptical Properties in Biphenyl‐Capped Cyclodextrins (Chem. Eur. J. 65/2023) A two-level molecular stack composed of a point-chiral element (α-cyclodextrin) and an axially chiral element (biphenyl) is shown. Operators are setting the key noncovalent interactions (hydrogen bonds) that allow efficient and persistent stereocommunication between the two levels. This approach enables fine tuning of chiroptical properties of the cage-like molecule with stimuli such as solvent and temperature. More information can be found in the Research Article by D. Armspach, D. Pasini and co-workers (DOI: 10.1002/chem.202302376). Illustration by Emma Preda and Sara Hailoua. Biphenyl ; Hydrogen bond ; Chemistry ; Molecule ; Chirality (physics) ; Stack (abstract data type) ; Non-covalent interactions ; Solvent ; Computational chemistry ; Combinatorial chemistry ; Materials science ; Nanotechnology ; Stereochemistry ; Chemical physics ; Organic chemistry ; Computer science ; Physics Molecular spectroscopy and chirality ; Supramolecular Chemistry and Complexes ; Surfactants and Colloidal Systems
Authors: Pavel A. Shelyganov | Mehdi Elsayed Moussa | Michael Seidl | Manfred Scheer
Source: Chemistry - A European Journal (article, 2023-05-30)
Field: Chemistry — Organic Chemistry

Cover Feature: Organometallic–Organic Hybrid Assemblies Featuring the Diantimony Complex [Cp<sub>2</sub>Mo<sub>2</sub>(CO)<sub>4</sub>(μ,η<sup>2</sup>‐Sb<sub>2</sub>)], Ag<sup>I</sup> Ions and N‐Donor Molecules as Building Blocks (Chem. Eur. J. 35/2023) The first supramolecular assemblies composed of the organometallic diantimony complex [(Cp)2Mo2(CO)4(μ,η2-Sb2)], AgI ions and various N-donor molecules are presented; the cover feature depicts the synthesis of these organometallic–organic aggregates as a fascinating, yet challenging, adventure. The crossroads in the middle reflects the dependency of the final product's structure and dimensionality (0D, 1D, or even 2D) on N-donor ligand choice and highlights the importance of fine tuning of the reaction conditions. More information can be found in the Research Article by M. Scheer and co-workers (DOI: 10.1002/chem.202300610). Group 2 organometallic chemistry ; Supramolecular chemistry ; Cover (algebra) ; Ion ; Chemistry ; Ligand (biochemistry) ; Feature (linguistics) ; Product (mathematics) ; Adventure ; Molecule ; Crystallography ; Nanotechnology ; Materials science ; Stereochemistry ; Computer science ; Organic chemistry ; Mathematics ; Engineering ; Philosophy Organometallic Complex Synthesis and Catalysis ; Inorganic Chemistry and Materials ; Carbon dioxide utilization in catalysis