jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yisong Wang | Zepeng Zhang | Yan Xu
Source: ChemRxiv (preprint, 2023-05-03)
Field: Chemistry — Organic Chemistry

cis-Selective Acyclic Diene Metathesis Polymerization using Bulky Cyclometalated Ruthenium Carbene Catalysts The regulation of cis-trans configuration is important for investigating the structure-property relationship and fine-tuning the properties of olefin-containing polymers. While classic metathesis polymerization typically yields trans-enriched polymer backbones, the selective construction of all-cis-configured polyalkenamers was previously restricted to the use of strained cyclic olefins or methyl/ethyl-capped acyclic cis-dienes as monomers. Here, we reported an efficient and diverse-oriented cis-selective ADMET using readily available terminal acyclic dienes, which achieves a high cis-percentage of up to 99% and satisfactory molar mass by a bulky cyclometalated ruthenium-carbene catalyst. This method is further compatible with trans-olefin embedded triene monomers, providing a convenient tool for constructing alternative cis-trans configurations in polyalkenamers. A cis-ADMET-prepared and G2-degradable polymer was also explored. This work expands the possibilities for precision polymer synthesis and may offer new avenues for material design. Carbene ; Monomer ; Ruthenium ; Acyclic diene metathesis ; Metathesis ; Polymerization ; Diene ; Catalysis ; Polymer ; Olefin metathesis ; Olefin fiber ; Chemistry ; Combinatorial chemistry ; Polymer chemistry ; Materials science ; Organic chemistry Synthetic Organic Chemistry Methods ; biodegradable polymer synthesis and properties ; Organometallic Complex Synthesis and Catalysis
Authors: Sanket Samal | Heejung Roh | Camille E. Cunin | Geon Gug Yang | Aristide Gumyusenge
Source: Small (article, 2023-05-01)
Field: Materials Science — Polymers and Plastics

Molecularly Hybridized Conduction in DPP‐Based Donor–Acceptor Copolymers toward High‐Performance Iono‐Electronics (Small 18/2023) Iono-Electronics In article 2207554, Aristide Gumyusenge and co-workers demonstrate a copolymerization strategy to engineer novel mixed-ionic electronic conductors with well-balanced conduction at the molecular level. Through chemical fine tuning, these copolymers demonstrate tunable synaptic behaviors enabled by controlled ion insertion and retention. This copolymerization approach is a promising venue for designing novel materials used in future organic body-machine interfaces. Copolymer ; Materials science ; Electronics ; Electrical conductor ; Acceptor ; Ionic bonding ; Nanotechnology ; Organic electronics ; Thermal conduction ; Optoelectronics ; Ion ; Chemistry ; Electrical engineering ; Polymer ; Organic chemistry ; Transistor ; Physical chemistry ; Physics ; Composite material ; Engineering ; Voltage Conducting polymers and applications ; Fuel Cells and Related Materials ; Analytical Chemistry and Sensors
Authors: Sterling G. Baird | Taylor D. Sparks | Ramsey Issa
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2023-01-21)
Field: Materials Science — Materials Chemistry

Training a large language model to do scientific data extraction for a corpus of materials properties A brief idea Natural language processing ; Training (meteorology) ; Computer science ; Extraction (chemistry) ; Training set ; Artificial intelligence ; Geography ; Chemistry Machine Learning in Materials Science
Authors: Elizabeth L. Hedberg‐Dirk
Source: OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (article, 2023-01-23)
Field: Chemistry — Organic Chemistry

Polymer scaffold degradation control via chemical control A variety of polymers and copolymers suitable for use as biologically compatible constructs and, as a non-limiting specific example, in the formation of degradable tissue scaffolds as well methods for synthesizing these polymers and copolymers are described. The polymers and copolymers have degradation rates that are substantially faster than those of previously described polymers suitable for the same uses. Copolymers having a synthesis route which enables one to fine tune the degradation rate by selecting the specific stoichiometry of the monomers in the resulting copolymer are also described. The disclosure also provides a novel synthesis route for maleoyl chloride which yields monomers suitable for use in the copolymer synthesis methods described herein. Degradation (telecommunications) ; Scaffold ; Polymer ; Control (management) ; Polymer degradation ; Materials science ; Chemistry ; Computer science ; Composite material ; Telecommunications ; Artificial intelligence ; Database Advanced Polymer Synthesis and Characterization ; Polymer Science and PVC
Authors: Gina Vitale
Source: C&EN Global Enterprise (article, 2023-06-26)
Field: Chemistry — Organic Chemistry

Tagworks gets cash for click chemistry Tagworks Pharmaceuticals, a spin-off of Philips Healthcare, has raised $65 million in series A financing for its click-to-release therapies. The Dutch firm releases a therapeutic payload from a targeting molecule using a click reaction with a trigger molecule. Its lead program is an antibody-drug conjugate (ADC) that can be cleaved with click chemistry and targets a tumor-associated glycoprotein. The drug is made to allow a fine-tuned release and activation of the drug payload. Tagwork’s pipeline also contains ADCs and radiopharmaceuticals in the discovery phase. Click chemistry ; Payload (computing) ; Conjugate ; Chemistry ; Antibody-drug conjugate ; Pipeline (software) ; Combinatorial chemistry ; Drug ; Cash ; Molecule ; Computer science ; Nanotechnology ; Pharmacology ; Materials science ; Business ; Organic chemistry ; Medicine ; Monoclonal antibody ; Antibody ; Operating system ; Finance ; Computer security ; Mathematics Click Chemistry and Applications
Authors: Yang Zhao | Yang Yu | Zhun Guo | Yuzhen Zhao | Dong Wang
Source: Russian Journal of Physical Chemistry A (article, 2023-10-01)
Field: Materials Science — Materials Chemistry

Click on the Chemically Modified New Third-Order Nonlinear Organic Materials Due to their applications in nonlinear optics, luminescence and fluorescence sensing, the organic conjugated dyes have attracted extensive attention. In this paper, a novel organic conjugated dye exhibit donor-acceptor structure, which was prepared by various coupling reaction and [2+2] click chemistry reactions. UV–Vis absorption spectra, cyclic voltammetry curves and Z-scan were carried out and they proved that different substituents could well affect the shifts of absorption bands, electrochemical energy levels and the third-order nonlinear optics response. The synthesis of novel compound of NLO materials, the fine tuning of intramolecular charge transfer and the properties of nonlinear optics showed that these materials would apply in organic photonic devices. Intramolecular force ; Nonlinear optics ; Conjugated system ; Absorption (acoustics) ; Materials science ; Cyclic voltammetry ; Electrochemistry ; Photochemistry ; Luminescence ; Acceptor ; Absorption spectroscopy ; Photonics ; Fluorescence ; Nonlinear system ; Chemistry ; Optoelectronics ; Electrode ; Physical chemistry ; Optics ; Polymer ; Organic chemistry ; Physics Luminescence and Fluorescent Materials ; Nonlinear Optical Materials Research ; Porphyrin and Phthalocyanine Chemistry
Authors: Hiroshi Itô | Yuya Yoshida | Tsuguya Masuda | A. Sasaki | Kyosuke Imoto | Kohei Sato | Tetsuo Narumi | Nobuyuki Mase
Source: Asian Journal of Organic Chemistry (article, 2023-06-13)
Field: Chemistry — Organic Chemistry

Rapid Identification of Enamine‐based Organocatalysts for Quaternary Carbon‐containing Aldol Reactions via Fluorescence‐based Screening Abstract Fluorescent sensors can directly monitor the progression of chemical transformations through increases in fluorescence intensity to allow rapid identification of superior organocatalytic systems. Based on data from more than 4,000 screenings, a combination of pyrrolidine and isophthalic acid was identified as a catalyst template for the quaternary carbon‐containing aldol reaction. Following fine‐tuning of the catalyst template, 5‐hydroxy isophthalic acid was confirmed as an additive with high reactivity. Chemistry ; Aldol reaction ; Isophthalic acid ; Reactivity (psychology) ; Organocatalysis ; Fluorescence ; Catalysis ; Enamine ; Combinatorial chemistry ; Organic chemistry ; Pyrrolidine ; Carbon fibers ; Enantioselective synthesis ; Polyester Chemical Synthesis and Reactions ; Analytical Chemistry and Chromatography ; Asymmetric Synthesis and Catalysis
Authors: Sungwon Cho | Xiang Li | Subhayan Chakraborty | Junichi Usuba | Grace G. D. Han
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Solid-State Photon Energy Storage &lt;i&gt;via&lt;/i&gt; Reversible [2 2] Cycloaddition of Donor-Acceptor Styrylpyrylium System Cycloaddition ; Solid-state ; State (computer science) ; Photon ; Acceptor ; Chemistry ; Photochemistry ; Physics ; Computer science ; Physical chemistry ; Optics ; Catalysis ; Organic chemistry ; Quantum mechanics Photochemistry and Electron Transfer Studies ; Porphyrin and Phthalocyanine Chemistry ; Organic Chemistry Cycloaddition Reactions
Authors: Jiaxu Wang
Source: OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (article, 2023-01-23)
Field: Chemistry — Organic Chemistry

Synthesis of nanoparticles using ethanol The present disclosure relates to methods for producing nanoparticles. The nanoparticles may be made using ethanol as the solvent and the reductant to fabricate noble-metal nanoparticles with a narrow particle size distributions, and to coat a thin metal shell on other metal cores. With or without carbon supports, particle size is controlled by fine-tuning the reduction power of ethanol, by adjusting the temperature, and by adding an alkaline solution during syntheses. The thickness of the added or coated metal shell can be varied easily from sub-monolayer to multiple layers in a seed-mediated growth process. The entire synthesis of designed core-shell catalysts can be completed using metal salts as the precursors with more than 98% yield; and, substantially no cleaning processes are necessary apart from simple rinsing. Accordingly, this method is considered to be a "green" chemistry method. Ethanol ; Nanoparticle ; Chemistry ; Nanotechnology ; Materials science ; Organic chemistry Nanomaterials for catalytic reactions ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry ; Zeolite Catalysis and Synthesis
Authors: Yun Wu | Xinyu Lu | Jiawei Li | Hengchang Lin | Maosen Pan | Gengyu Cao | Yuta Nabae
Source: Journal of Materials Science and Engineering A (article, 2023-09-28)
Field: Materials Science — Materials Chemistry

Enhancing the Activity of N/C Catalyst for Oxygen Reduction Reaction by Fluorination The synthesis of non-metal carbon catalysts with high catalytic activity for ORR (oxygen reduction reaction) in acidic media is a great challenge in the field of PEMFC (proton exchange membrane fuel cells).In this research, N-and F-codoped carbon catalyst with high performance was synthesized from ZIF-8 and NH4F, which are easily prepared structure and common chemical, respectively.The as-prepared catalyst has a high surface area of 789 m 2 /g and micro-porosity of ~2 nm, facilitating more active sites to the ORR and O2 mass transfer in the diffusion of the catalyst matrix, respectively.The prepared N/C(NH4F) catalyst exhibited an onset potential of 0.94 V (vs.RHE) and a half-wave potential of 0.65 V in 0.1 M HClO4 solution.It also showed excellent durability in the cycling test of 10,000 times and a degradation shift of half-wave potential 70 mV was observed.Its diffusion-limiting current reached 5.85 mA/cm 2 next to the theoretic value of 6 mA/cm 2 , suggesting that it has plenty of active sites for ORR, which could be attributed to fluorine introduction into the N/C catalyst.It proved that the introduction of fluorine into the structure of the N/C catalyst fine-tunes the Lewis basic sites of the carbon atoms adjacent to pyridinic and graphitic nitrogen species, facilitating the adsorption of oxygen molecules in the initial step of the ORR.The correlation between the N/C catalyst activity and the fluorination provides new insight into the ORR catalyst design. Catalysis ; Oxygen reduction reaction ; Reduction (mathematics) ; Chemistry ; Oxygen ; Organic chemistry ; Physical chemistry ; Mathematics ; Electrochemistry Catalytic Processes in Materials Science
Authors: Gao‐Feng Han | Jong‐Beom Baek
Source: Chem Catalysis (article, 2023-04-01)
Field: Materials Science — Materials Chemistry

Electronic perturbation of atomically dispersed Au for optimal H2O2 production Catalysis ; Perturbation (astronomy) ; Materials science ; Metal ; Nanotechnology ; Electronics ; Electronic structure ; Chemical physics ; Physics ; Chemistry ; Computational chemistry ; Physical chemistry ; Metallurgy ; Quantum mechanics ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Nanomaterials for catalytic reactions
Authors: José G. Barroso
Source: Front Matter (preprint, 2023-01-24)
Field: Materials Science — Materials Chemistry

ChatGPT in Computational Chemistry ChatGPT is a powerful language model developed by OpenAI that has the ability to generate human-like text. This model is trained on a vast amount of data and can be fine-tuned to perform a wide range of tasks, including computational chemistry. In this blog post, we will discuss the benefits and possibilities of using ChatGPT in computational chemistry. Chemistry ; Biochemical engineering ; Engineering Machine Learning in Materials Science ; Artificial Intelligence in Healthcare and Education
Authors: Joaquı́n Barroso-Flores
Source: Front Matter (article, 2023-01-24)
Field: Materials Science — Materials Chemistry

ChatGPT in Computational Chemistry ChatGPT is a powerful language model developed by OpenAI that has the ability to generate human-like text. This model is trained on a vast amount of data and can be fine-tuned to perform a wide range of tasks, including computational chemistry. In this blog post, we will discuss the benefits and possibilities of using ChatGPT in computational chemistry. Computational model ; Range (aeronautics) ; Computational complexity theory ; Computational simulation ; Computational resource Machine Learning in Materials Science ; Artificial Intelligence in Healthcare and Education ; Scientific Computing and Data Management
Authors: Leiqing Hu | Won‐Il Lee | Soumyabrata Roy | Ashwanth Subramanian | Kim Kisslinger | Lingxiang Zhu | Shouhong Fan | Sooyeon Hwang | Vinh T. Bui | Thien Tran | Gengyi Zhang | Yifu Ding | Pulickel M. Ajayan | Chang‐Yong Nam | Haiqing Lin
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Hierarchically Porous, Single Zn Atom-Embedded Carbon Molecular Sieves for H2 Separations Molecular sieve ; Carbon fibers ; Porosity ; Materials science ; Atom (system on chip) ; Carbon atom ; Chemical engineering ; Nanotechnology ; Porous medium ; Chemical physics ; Crystallography ; Chemistry ; Catalysis ; Composite material ; Computer science ; Organic chemistry ; Parallel computing ; Composite number ; Engineering ; Ring (chemistry) Catalytic Processes in Materials Science ; Membrane Separation and Gas Transport ; Hydrogen Storage and Materials
Authors: Lakshmi Nidhi Rao | Arun M. Isloor | Aditya Shetty | K.C. Pallavi
Source:  (review, 2023-08-25)
Field: Materials Science — Surfaces, Coatings and Films

A Review on Emergence of a Nature‐Inspired Polymer‐Polydopamine in Biomedicine Biological structures have evolved throughout the millennia. Nature has been proactive with continual improvement to fine-tune the material properties resulting in optimization of the structure–function relationship. In keeping with this trend, mussels’ capacity to stick to varied moist surfaces with sufficient strength to endure powerful ocean currents has aroused curiosity and research into the role of polydopamine (PDA). It is a flexible and organic substance that exhibits individual mechanical characteristics and excellent fixation to different substrate stuff in a humidified environment. It is shown to be structurally inert and has been proved to be harmless to living systems. This makes it ideal to be used as a coating material. It has spurred the usage of the substance as molecular glue due to its perfect adherence as seen in mussels. Conformal polydopamine coatings offer sole physical and chemical properties to various substrate stuff, such as polymers, metallic things, ceramics, and many more. This has been found to help accentuate the existing properties of the coated material. PDA is a highly malleable material that may be used as a nanocomposite, a nanoparticle, and as a coating for existing materials. The additional PDA properties in biocompatibility, biodegradability, anti-microbial activity, bone regeneration, and versatility make it a promising material that can be mapped into various fields of biomedicine. In this review, we focus upon key structural aspects and related properties of PDA and how they could potentially hold as a tool for multitude biomedical and dental applications. This article will go over some recent research on polydopamine advancements in the biomedical domain. The mechanism of polymerization is first discussed followed by the various forms of polydopamine nanostructures, as well as their latest uses in biological disciplines, particularly in drug administration. The review finally is concluded by a summary of the findings. Nanotechnology ; Coating ; Materials science ; Biocompatibility ; Inert ; Biofouling ; Biochemical engineering ; Chemistry ; Engineering Polymer Surface Interaction Studies ; Electrospun Nanofibers in Biomedical Applications ; Dendrimers and Hyperbranched Polymers
Authors: Kristin M. Hutchins
Source: Acta Crystallographica Section A Foundations and Advances (article, 2023-07-07)
Field: Materials Science — Materials Chemistry

The dynamic side of crystals: how structure influences function in the solid state Crystalline materials that exhibit unique properties are finding use in many applications such as sensing, sorption, pharmaceutics, and optoelectronic.For molecular-based crystalline materials, the three-dimensional structure of the solid and the intermolecular interactions sustaining it directly influence the properties of the solid.Here, we will discuss our efforts to design, synthesize, and characterize organic solids that undergo dynamic motion in response to temperature change.We will also discuss the use of mixed cocrystals (i.e.cocrystal solid solutions) as a strategy for fine-tuning dynamic behaviors in organic solids. Solid-state ; Materials science ; Function (biology) ; Crystallography ; State (computer science) ; Chemical physics ; Chemistry ; Mathematics ; Physical chemistry ; Algorithm ; Biology Crystallization and Solubility Studies ; nanoparticles nucleation surface interactions
Authors: Faissal El Manjli | Abdallah Nayad | O. Mounkachi | Mohammed Hamedoun | A. Benyoussef | Abdelfattah Mahmoud | Laura Manceriu | Frèdéric Boschini | Sanae Naamane | Khadija El Maalam | Mustapha Ait Ali
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Efficient One-Pot Synthesis of Bulk Black Phosphorus and High-Quality Exfoliation of Phosphorene Phosphorene ; Exfoliation joint ; Materials science ; Yield (engineering) ; Monolayer ; Band gap ; Chemical engineering ; Catalysis ; Solvent ; Black phosphorus ; Phosphorus ; Crystal (programming language) ; Nanotechnology ; Optoelectronics ; Graphene ; Chemistry ; Organic chemistry ; Composite material ; Metallurgy 2D Materials and Applications ; Photonic and Optical Devices
Authors: Muhammad Maqbool | Toheed Akhter | Sadaf Ul Hassan | Asif Mahmood | Waheed Al‐Masry | Shumaila Razzaque
Source: RSC Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Development of a chromium oxide loaded mesoporous silica as an efficient catalyst for carbon dioxide-free production of ethylene oxide Ethylene oxide (EO) is a significant raw material used in many commodities for consumers, particularly ethoxylates, polymers, and certain other glycol derivatives. We synthesized a catalyst by incorporation of chromium oxide into a mesoporous silica material (Cr/MSM) <i>via</i> the hydrothermal method, an effective catalyst for partial ethylene oxidation for producing carbon dioxide (CO<sub>2</sub>) free EO. Subsequently, XRD, BET, XPS, and TEM were used to analyse the structural characteristics of the Cr/MSM catalyst. The catalytic performance of the synthesized catalyst was assessed in the liquid-phase epoxidation (LPE) of ethylene, utilizing peracetic acid (PAA) as an oxidant. This approach not only circumvented the generation of CO<sub>2</sub> but also mitigated the risk of metal leaching. Confirmation of the successful production of EO was achieved through GC chromatography, where the presence of a peak with a retention time (RT) of 8.91 minutes served as conclusive evidence. We systematically explored a range of reaction parameters, including temperature, catalyst concentration, the molar ratio of ethylene to PAA, and solvent effect. This comprehensive investigation aimed to fine-tune the reaction conditions, ultimately improving ethylene conversion and enhancing the selectivity of the catalyst for EO production. This approach can effectively resolve the issues of greenhouse gas emissions and metal leaching that had been associated with previously reported catalysts. Ethylene oxide ; Oxide ; Carbon dioxide ; Catalysis ; Ethylene glycol ; Raw material ; Mesoporous material ; Silicon dioxide ; Chromium oxide ; Mesoporous silica ; Polymer ; Chemical engineering ; Ethylene ; Chromium ; Materials science ; Chemistry ; Organic chemistry ; Metallurgy ; Copolymer Mesoporous Materials and Catalysis ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Yutong Ye
Source: MedScien (article, 2023-06-01)
Field: Chemistry — Physical and Theoretical Chemistry

Introductory to Organic Synthesis and Retrosynthesis Analysis Retrosynthesis is an indispensable and auxiliary technique used by chemists in assisting the organic synthesis of thecomplex desired product. This study aims to teach high school students how to do retrosynthesis analysis for organicmolecules by considering the disconnection strategies, and basic approaches, for instance, fine-tuning &amp; protectingfunctional groups and fundamental principles when doing the analysis. It also involves some techniques that could applyto a specific pattern, such as deoxygenation. Two complex molecules are given as samples, and their retrosynthesis willbe exploited. Retrosynthetic analysis ; Deoxygenation ; Computer science ; Product (mathematics) ; Engineering ; Mathematics ; Chemistry Various Chemistry Research Topics
Authors: Ilya V. Novikov | Dmitry V. Krasnikov | Vlada S. Shestakova | Iurii P. Rogov | Tanja Kallio | Albert G. Nasibulin
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Boosting Co-Based Synthesis of Single-Walled Carbon Nanotubes with Hydrogen Boosting (machine learning) ; Carbon nanotube ; Materials science ; Hydrogen ; Nanotechnology ; Carbon fibers ; Chemical engineering ; Chemistry ; Composite material ; Computer science ; Engineering ; Organic chemistry ; Artificial intelligence ; Composite number Carbon Nanotubes in Composites ; Graphene research and applications ; Advanced Physical and Chemical Molecular Interactions