jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Qi‐Chao Shan | You‐Wei Wu | Mu‐Xiang Chen | Xuefei Zhao | Teck‐Peng Loh | Xu‐Hong Hu
Source: Advanced Science (article, 2024-06-17)
Field: Chemistry — Organic Chemistry

Synergistic Copper‐Aminocatalysis for Direct Tertiary α‐Alkylation of Ketones with Electron‐Deficient Alkanes In this study, a novel approach for the tertiary α-alkylation of ketones using alkanes with electron-deficient C─H bonds is presented, employing a synergistic catalytic system combining inexpensive copper salts with aminocatalysis. This methodology addresses the limitations of traditional alkylation methods, such as the need for strong metallic bases, regioselectivity issues, and the risk of over alkylation, by providing a high reactivity and chemoselectivity without the necessity for pre-functionalized substrates. The dual catalytic strategy enables the direct functionalization of C(sp<sup>3</sup>)─H bonds, demonstrating remarkable selectivity in the presence of conventional C(sp<sup>3</sup>)─H bonds that are adjacent to heteroatoms or π systems, which are typically susceptible to single-electron transfer processes. The findings contribute to the advancement of alkylation techniques, offering a practical and efficient route for the construction of C(sp<sup>3</sup>)─C(sp<sup>3</sup>) bonds, and paving the way for further developments in the synthesis of complex organic molecules. Alkylation ; Chemoselectivity ; Regioselectivity ; Heteroatom ; Reactivity (psychology) ; Catalysis ; Combinatorial chemistry ; Chemistry ; Selectivity ; Copper ; Molecule ; Electron transfer ; Organic chemistry ; Alkyl Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Sulfur-Based Synthesis Techniques
Authors: Hélène Pellissier
Source: Tetrahedron (article, 2024-01-20)
Field: Chemistry — Organic Chemistry

Recent developments in enantioselective nickel-catalysed cycloadditions Chemistry ; Enantioselective synthesis ; Nickel ; Combinatorial chemistry ; Organic chemistry ; Stereochemistry ; Catalysis Cyclopropane Reaction Mechanisms ; Asymmetric Synthesis and Catalysis ; Catalytic Alkyne Reactions
Authors: Jay Kumar | Dalibor Košek | Stewart R. Durell | Lisa M. Jenkins | Subrata Debnath | Nathan P. Coussens | Matthew D. Hall | Daniel H. Appella | Fred Dyda | Sharlyn J. Mazur | Ettore Appella
Source: Journal of Biological Chemistry (article, 2024-07-11)
Field: Materials Science — Materials Chemistry

Crystal structure and mechanistic studies of the PPM1D serine/threonine phosphatase catalytic domain Protein phosphatase 1D (PPM1D, Wip1) is induced by the tumor suppressor p53 during DNA damage response signaling and acts as an oncoprotein in several human cancers. Although PPM1D is a potential therapeutic target, insights into its atomic structure were challenging due to flexible regions unique to this family member. Here, we report the first crystal structure of the PPM1D catalytic domain to 1.8 Å resolution. The structure reveals the active site with two Mg<sup>2+</sup> ions bound, similar to other structures. The flap subdomain and B-loop, which are crucial for substrate recognition and catalysis, were also resolved, with the flap forming two short helices and three short β-strands that are followed by an irregular loop. Unexpectedly, a nitrogen-oxygen-sulfur bridge was identified in the catalytic domain. Molecular dynamics simulations and kinetic studies provided further mechanistic insights into the regulation of PPM1D catalytic activity. In particular, the kinetic experiments demonstrated a magnesium concentration-dependent lag in PPM1D attaining steady-state velocity, a feature of hysteretic enzymes that show slow transitions compared with catalytic turnover. All combined, these results advance the understanding of PPM1D function and will support the development of PPM1D-targeted therapeutics. Threonine ; Serine ; Phosphatase ; Crystal structure ; Domain (mathematical analysis) ; Chemistry ; DUSP6 ; Biochemistry ; Protein phosphatase 2 ; Phosphorylation ; Crystallography ; Mathematics Enzyme Structure and Function ; Biochemical and Molecular Research ; DNA Repair Mechanisms
Authors: Kanad Majumder | Soham Mukherjee | Jungjin Park | Woojae Kim | Andrew J. Musser | Satish Patil
Source: Angewandte Chemie International Edition (article, 2024-10-15)
Field: Materials Science — Materials Chemistry

The Acetylene Bridge in Intramolecular Singlet Fission: A Boon or A Nuisance? Various analogues of the alkylsilylacetylene group are frequently used as auxiliary groups to enhance the solubility and stability of the acene dimer core, widely used as platforms to investigate intramolecular singlet fission (iSF) mechanisms. However, while in the 2,2'-linked dimers they are primarily auxiliary groups, these are essential fragments of the bridging units in 6,6'/5,5'-linked dimers, the two preferred choices for dimerization. The starkly different iSF dynamics observed in the two variants raise the question of what role the acetylene bridges play. Here, we systematically designed a set of (oligo-)para-phenylene bridged 2,2'-linked pentacene dimers with an additional acetylene fragment in the bridging unit to mimic the structure of 6,6'-linked dimers. Contrasting the results with previously reported analogous 2,2'-linked and 6,6'-linked pentacene dimers reveals that the acetylene bridges contribute to significant conformational freedom. This effect provides a mechanism to promote spin evolution within the triplet pair to achieve free triplets but also offers new parasitic pathways for triplet-pair recombination, revealing that this structural motif can be both a boon and a nuisance. Additionally, our analysis reveals that these bridges directly modify the electronic states, highlighting significant pitfalls of the standard chromophore-bridge-chromophore framework used to design and interpret photophysics of iSF materials. Nuisance ; Intramolecular force ; Acetylene ; Bridge (graph theory) ; Fission ; Singlet state ; Singlet fission ; Photochemistry ; Materials science ; Physics ; Chemistry ; Nuclear physics ; Stereochemistry ; Political science ; Organic chemistry ; Law ; Excited state ; Biology Porphyrin and Phthalocyanine Chemistry ; Photochemistry and Electron Transfer Studies ; Synthesis and Properties of Aromatic Compounds
Authors: Prasanjit Ghosh | Gautam Chhetri | Samir Mandal | Yu Chen | William H. Hersh | Sajal Das
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

C(sp <sup>2</sup> )–H selenylation of substituted benzo[4,5]imidazo[2,1- <i>b</i> ]thiazoles using phenyliodine( <scp>iii</scp> )bis(trifluoroacetate) as a mediator Herein, an expeditious metal-free regioselective C-H selenylation of substituted benzo[4,5]imidazo[2,1-<i>b</i>]thiazole derivatives was devised to synthesize structurally orchestrated selenoethers with good to excellent yields. This PIFA [bis(trifluoroacetoxy)iodobenzene]-mediated protocol operates under mild conditions and offers broad functional group tolerance. In-depth mechanistic investigation supports the involvement of radical pathways. Furthermore, the synthetic utility of this methodology is portrayed through gram-scale synthesis. Chemistry ; Regioselectivity ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Catalysis Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods ; Organoselenium and organotellurium chemistry
Authors: Kathleen W. Kurgan | Freddie J. O. Martin | William Dawson | Thomas Brunnock | Andrew J. Orr‐Ewing | Derek N. Woolfson
Source: Chemical Science (article, 2024-12-09)
Field: Materials Science — Biomaterials

Exchange, promiscuity, and orthogonality in <i>de novo</i> designed coiled-coil peptide assemblies <i>De novo</i> protein design is delivering new peptide and protein structures at a rapid pace. Many of these synthetic polypeptides form well-defined and hyperthermal-stable structures. Generally, however, less is known about the dynamic properties of the <i>de novo</i> designed structures. Here, we explore one aspect of dynamics in a series of <i>de novo</i> coiled-coil peptide assemblies: namely, peptide exchange within and between different oligomers from dimers through to heptamers. First, we develop a fluorescence-based reporter assay for peptide exchange that is straightforward to implement, and, thus, would be useful to others examining similar systems. We apply this assay to explore both homotypic exchange within single species, and heterotypic exchange between coiled coils of different oligomeric states. For the former, we provide a detailed study for a dimeric coiled coil, CC-Di, finding a half-life for exchange of 4.2 ± 0.3 minutes at a peptide concentration of 200 μM. Interestingly, more broadly when assessing exchange across all of the oligomeric states, we find that some of the designs are faithful and only undergo homotypic strand exchange, whereas others are promiscuous and exchange to form unexpected hetero-oligomers. Finally, we develop two design strategies to improve the orthogonality of the different oligomers: (i) using alternate positioning of salt bridge interactions; and (ii) incorporating non-canonical repeats into the designed sequences. In so doing, we reconcile the promiscuity and deliver a set of faithful homo-oligomeric <i>de novo</i> coiled-coil peptides. Our findings have implications for the application of these and other coiled coils as modules in chemical and synthetic biology. Promiscuity ; Orthogonality ; Peptide ; Coiled coil ; Electromagnetic coil ; Chemistry ; Biochemistry ; Biology ; Engineering ; Electrical engineering ; Mathematics ; Geometry Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; DNA and Nucleic Acid Chemistry
Authors: Yue Zhou
Source: Journal of the American Ceramic Society (article, 2024-07-18)
Field: Materials Science — Ceramics and Composites

From properties of zirconium carbide to the reverse design of ultra‐high temperature CMCs Abstract The development and commercialization of aerospace vehicles have posed significant challenges to the performance requirements for the corresponding materials. To meet these challenges, ceramic matrix composites (CMCs) have been developed and are widely used in the aerospace industry. However, their stability under extreme environmental conditions still needs to be improved. In this review, some properties of zirconium carbide (ZrC), which are related to extreme environmental applications of CMC are discussed first. Then, the effect of ZrC on the properties of CMC is comprehensively reviewed. ZrC can be introduced into the matrix and coated on the surface to increase the ablation resistance. The protection mechanisms of ZrC addition to CMCs, and the improvement in ZrC ablation resistance are explained. In addition, some perspectives on future developments are given. Zirconium carbide ; Materials science ; Zirconium ; Aerospace ; Carbide ; Ceramic ; Commercialization ; Composite material ; Metallurgy ; Aerospace engineering ; Engineering Advanced ceramic materials synthesis ; Advanced materials and composites ; High-Temperature Coating Behaviors
Authors: Jia Liu | Xiangyu Gao | Qingyu Niu | Ming-Yuan Jin | Yijin Wang | Thamraa Alshahrani | He‐Lue Sun | Banglin Chen | Zhiqiang Li | Peng Li
Source: Molecules (article, 2024-09-12)
Field: Materials Science — Materials Chemistry

An Acid-Responsive Fluorescent Molecule for Erasable Anti-Counterfeiting A tetraphenylethylene (TPE) derivative, TPEPhDAT, modified by diaminotriazine (DAT), was prepared by successive Suzuki-Miyaura coupling and ring-closing reactions. This compound exhibits aggregation-induced emission enhancement (AIEE) properties in the DMSO/MeOH system, with a fluorescence emission intensity in the aggregated state that is 5-fold higher than that of its counterpart in a dilute solution. Moreover, the DAT structure of the molecule is a good acceptor of protons; thus, the TPEPhDAT molecule exhibits acid-responsive fluorescence. TPEPhDAT was protonated by trifluoroacetic acid (TFA), leading to fluorescence quenching, which was reversibly restored by treatment with ammonia (on-off switch). Time-dependent density functional theory (TDDFT) computational studies have shown that protonation enhances the electron-withdrawing capacity of the triazine nucleus and reduces the bandgap. The protonated TPEPhDAT conformation became more distorted, and the fluorescence lifetime was attenuated, which may have produced a twisted intramolecular charge transfer (TICT) effect, leading to fluorescence redshift and quenching. MeOH can easily remove the protonated TPEPhDAT, and this acid-induced discoloration and erasable property can be applied in anti-counterfeiting. Protonation ; Tetraphenylethylene ; Photochemistry ; Trifluoroacetic acid ; Fluorescence ; Chemistry ; Intramolecular force ; Molecule ; Quenching (fluorescence) ; Time-dependent density functional theory ; Perylene ; Sulfonium ; Aggregation-induced emission ; Stereochemistry ; Organic chemistry Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Molecular Sensors and Ion Detection
Authors: Zhexin Zhao
Source: arXiv (Cornell University) (preprint, 2024-04-01)
Field: Materials Science — Surfaces, Coatings and Films

Upper bound for the quantum coupling between free electrons and photons The quantum interaction between free electrons and photons is fundamental to free-electron based light sources and free-electron quantum optics applications. A large coupling between free electrons and photons is generally desired. In this manuscript, I obtain the upper bound for the quantum coupling between free electrons and photons. The upper bound has a straightforward expression and can be applied to a broad range of optical materials, especially widely used low-loss photonic materials. The upper bound depends on the optical medium, the free-electron velocity, and the separation between the free electron and the optical medium. With simple structures, the numerically calculated coupling coefficient can reach ~99% of the upper bound. This study provides simple and practical guidance to reach the strong coupling between free electrons and photons. Photon ; Physics ; Electron ; Coupling (piping) ; Quantum mechanics ; Quantum ; Upper and lower bounds ; Mathematics ; Materials science Electron and X-Ray Spectroscopy Techniques ; Surface and Thin Film Phenomena ; Quantum Mechanics and Applications
Authors: Shigeru Yamaguchi | Takahiro Kikuchi | Kenichi Tanaka | Ikuko Takamiya
Source: Catalysis Science & Technology (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Molecular field analysis in half-titanocene complexes: computational study towards data-driven <i>in silico</i> optimization of single-site olefin polymerization catalysts The control of multiple reaction outcomes in olefin polymerization has been demonstrated through data-driven catalyst optimization based on molecular field analysis, using data collected from DFT-based transition-state calculations. Olefin polymerization ; Catalysis ; In silico ; Olefin fiber ; Field (mathematics) ; Polymerization ; Chemistry ; Combinatorial chemistry ; Computational chemistry ; Organic chemistry ; Mathematics ; Biochemistry ; Polymer Organometallic Complex Synthesis and Catalysis ; Machine Learning in Materials Science ; Catalysis and Oxidation Reactions
Authors: Zhengkun Feng | Wanjun Lei | Leidong Xu | Shikui Chen | Hongyi Xu
Source: Extreme Mechanics Letters (article, 2024-11-26)
Field: Materials Science — Materials Chemistry

Automated de novo design of architectured materials: Leveraging eXplainable Artificial Intelligence (XAI) for inspiration from stochastic microstructure outliers Outlier ; Microstructure ; Artificial intelligence ; Materials science ; Computer science ; Nanotechnology ; Composite material Machine Learning in Materials Science ; Probabilistic and Robust Engineering Design ; Manufacturing Process and Optimization
Authors: Gan Li | Qunbo Fan | Guoju Li | Lin Yang | Haichao Gong | Meiqin Li | Shun Xu | Xingwang Cheng
Source: Computational Materials Science (article, 2024-08-07)
Field: Materials Science — Materials Chemistry

Mining the relationship between microstructural characteristics and dynamic compression properties of dual-phase titanium alloys via data-driven random forest and finite element simulation Materials science ; Compression (physics) ; Finite element method ; Dual (grammatical number) ; Titanium ; Phase (matter) ; Microstructure ; Titanium alloy ; Metallurgy ; Composite material ; Thermodynamics ; Chemistry ; Alloy ; Physics Titanium Alloys Microstructure and Properties ; Metallurgy and Material Forming ; Advanced materials and composites
Authors: Yi Wei | Zhixiang Liu | Guangzhao Qin
Source: Nanoscale Horizons (review, 2024-10-29)
Field: Materials Science — Materials Chemistry

Prediction methods for phonon transport properties of inorganic crystals: from traditional approaches to artificial intelligence In inorganic crystals, phonons are the elementary excitations describing the collective atomic motions. The study of phonons plays an important role in terms of understanding thermal transport behavior and acoustic properties, as well as exploring the interactions between phonons and other energy carriers in materials. Thus, efficient and accurate prediction of phonon transport properties such as thermal conductivity is crucial for revealing, designing, and regulating material properties to meet practical requirements. In this paper, typical strategies used to predict phonon transport properties in modern science and technologies are introduced, and relevant achievements are emphasized. Moreover, insights into the remaining challenges as well as future directions of phonon transport-related exploration are proposed. The viewpoints of this paper are expected to provide a valuable reference to the community and inspire relevant research studies on predicting phonon transport properties in the near future. Phonon ; Materials science ; Computer science ; Artificial intelligence ; Statistical physics ; Condensed matter physics ; Physics Machine Learning in Materials Science ; Nuclear Materials and Properties ; Nuclear Physics and Applications
Authors: Woohyun Hwang | Seung‐Hyun Victor Oh | Jungho Shin | Aloysius Soon | Su‐Hyun Yoo | Woosun Jang
Source: The Journal of Physical Chemistry Letters (article, 2024-06-13)
Field: Materials Science — Materials Chemistry

Data-Driven Materials Informatics for Novel Piezoelectric Janus-Type Nanomaterials Discovery In the recent era of green and sustainable energy, the demand for effective and efficient energy harvesting has dramatically increased. Piezoelectric energy harvesting, which converts mechanical energy into electrical energy, is considered a viable strategy to achieve this goal. Janus-type nanomaterial, a noncentrosymmetric material with different elemental species in the upper and lower atomic layers, has gained interest due to its exotic properties compared to conventional bulk and symmetric materials. In this work, we systematically design and investigate a new class of Janus nanomaterials with enhanced intrinsic polarization via the successive ionic exchange method. Multiple layers of stability standards, including both thermodynamic and dynamic stabilities, are employed in the high-throughput screening procedure of novel Janus-type nanomaterials. The newly proposed Janus-type nanomaterials exhibit more than 10 times higher piezoelectric response compared to that of reported low-dimensional materials and even comparable to that of bulk materials. Nanomaterials ; Janus ; Piezoelectricity ; Nanotechnology ; Materials science ; Energy harvesting ; Energy (signal processing) ; Composite material ; Physics Machine Learning in Materials Science ; Gas Sensing Nanomaterials and Sensors ; Perovskite Materials and Applications
Authors: Jixin Hou | Xianyan Chen | Taotao Wu | Ellen Kuhl | Xianqiao Wang
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Automated Data-Driven Discovery of Material Models Based on Symbolic Regression: A Case Study on Human Brain Cortex Computer science ; Regression ; Regression analysis ; Cortex (anatomy) ; Brain cortex ; Artificial intelligence ; Neuroscience ; Data science ; Psychology ; Machine learning ; Statistics ; Biology ; Mathematics Machine Learning in Materials Science ; Image Processing and 3D Reconstruction
Authors: Vahid Ashrafi Lighvan | Nasser Arsalani
Source: Materials Chemistry and Physics (article, 2024-11-23)
Field: Materials Science — Materials Chemistry

Facile and fast synthesis of N, S-codoped graphene quantum dots for durable luminescent labels: Application and validation through artificial intelligence Quantum dot ; Luminescence ; Graphene ; Materials science ; Nanotechnology ; Optoelectronics Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Siripat Suteerapataranon | Kanokwan Kiwfo | Pei Meng Woi | Chalermpong Saenjum | Kate Grudpan
Source: Pure and Applied Chemistry (article, 2024-05-02)
Field: Chemistry — Spectroscopy

The past is the future: from natural acid-base indicators to natural reagents in sustainable analytical chemistry Abstract This article reviews the use of natural resources in analytical chemistry throughout history. Plant extracts were employed as indicators in chemistry for identifying the acidity or alkalinity of liquids as early as the 1650s. Later, as the industrial revolution altered people’s lives, synthetic chemicals were used instead. Modern techniques of analysis have replaced conventional ones as a result of advancements in physics and technology. The industrial revolution was an era of excitement until the toxic pollutants released from industries severely damaged people and the environment. The concepts of green chemistry and green analytical chemistry were proposed as potential solutions to the problems. The use of natural extracts as chemical analysis reagents has been reconsidered recently as a sustainable alternative. While new technologies such as artificial intelligence (AI) will influence future trends in analytical chemistry development, the primary goal is to move toward sustainable analytical chemistry, which includes using natural reagents and reducing the amount of chemicals consumed and waste produced. Chemistry ; Natural (archaeology) ; Green chemistry ; Alkalinity ; Industrial Revolution ; Biochemical engineering ; Reagent ; Sustainable development ; Environmental chemistry ; Organic chemistry ; Engineering ; Ecology Analytical Chemistry and Chromatography ; Chemistry and Chemical Engineering ; Various Chemistry Research Topics
Authors: Radek Chalupa | Karel Nesměrák
Source: Monatshefte für Chemie - Chemical Monthly (article, 2024-08-13)
Field: Materials Science — Materials Chemistry

Chemophobia and AI: artificial intelligence as a possible solution in the forthcoming clash of narratives Generative grammar ; Artificial intelligence ; Computer science ; Narrative ; Science communication ; Chemistry ; Science education ; Psychology ; Mathematics education Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Biomedical and Engineering Education
Authors: Aslı Eşme | Abul Hasnat | Nuzhat Bashir | Mohammad Kalim Ahmad Khan | Masoom Raza Siddiqui | Malik Nasibullah | Saikh Mohammad Wabaidur | Abdul Rahman Khan | Mohammed Haris Siddiqui | Mohd Asif
Source: Journal of Molecular Liquids (article, 2024-11-01)
Field: Chemistry — Organic Chemistry

Synthesis of highly functionalized imine-containing halogen-substituted-1-oxo-acenaphthenes and their quantum computational investigation as propitious drugs for anti-skin cancer Imine ; Halogen ; Combinatorial chemistry ; Chemistry ; Quantum chemical ; Cancer ; Organic chemistry ; Molecule ; Medicine ; Catalysis Synthesis and biological activity ; Free Radicals and Antioxidants ; Bioactive Compounds and Antitumor Agents