jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Saishuai Bai | Meiqing Yang | Jizhou Jiang | Xiaomiao He | Jing Zou | Zhiguo Xiong | Guodong Liao | Song Liu
Source: npj 2D Materials and Applications (article, 2021-09-09)
Field: Materials Science — Materials Chemistry

Recent advances of MXenes as electrocatalysts for hydrogen evolution reaction Abstract MXenes, an emerging two-dimensional (2D) transition metal carbides, nitrides and carbonitrides, have exhibited great potential as electrocatalysts for hydrogen evolution reaction (HER) due to the excellent characters, including excellent structural and chemical stability, superior electrical conductivity, and large active surface area. In this comprehensive study, firstly, the preparation advances of MXenes are systematically summarized. Then, the representative applications of MXenes-based HER electrocatalysts are introduced, from experimental and theoretical aspects. Thirdly, the strategies for improving HER catalytic activity of MXenes are demonstrated, such as optimizing active sites by termination modification and metal-atom doping, increasing active sites by fabricating various nanostructures. Finally, the existing challenges and new opportunities for MXenes-based electrocatalysts are also elucidated. This paper provides reference for the future development of new and efficient MXenes-based electrocatalysts for hydrogen production through water-splitting technology. MXenes ; Materials science ; Nanotechnology ; Nitride ; Water splitting ; Carbide ; Hydrogen ; Catalysis ; Doping ; Chemistry ; Layer (electronics) ; Optoelectronics ; Metallurgy ; Photocatalysis MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Advanced Memory and Neural Computing
Authors: Y. Mishin
Source: Acta Materialia (article, 2021-05-18)
Field: Materials Science — Materials Chemistry

Machine-learning interatomic potentials for materials science Transferability ; Interatomic potential ; Field (mathematics) ; Class (philosophy) ; Statistical physics ; Computer science ; Materials science ; Physics ; Artificial intelligence ; Machine learning ; Molecular dynamics ; Quantum mechanics ; Mathematics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: Lei Wang | Zhonglei Ma | Yali Zhang | Lixin Chen | Dapeng Cao | Junwei Gu
Source: SusMat (article, 2021-07-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Polymer‐based EMI shielding composites with 3D conductive networks: A mini‐review Abstract High‐frequency electromagnetic waves and electronic products can bring great convenience to people's life, but lead to a series of electromagnetic interference (EMI) problems, such as great potential dangers to the normal operation of electronic components and human safety. Therefore, the research of EMI shielding materials has attracted extensive attention by the scholars. Among them, polymer‐based EMI shielding materials with light weight, high specific strength, and stable properties have become the current mainstream. The construction of 3D conductive networks has proved to be an effective method for the preparation of polymer‐based EMI shielding materials with excellent shielding effectiveness (SE). In this paper, the shielding mechanism of polymer‐based EMI shielding materials with 3D conductive networks is briefly introduced, with emphasis on the preparation methods and latest research progress of polymer‐based EMI shielding materials with different 3D conductive networks. The key scientific and technical problems to be solved in the field of polymer‐based EMI shielding materials are also put forward. Finally, the development trend and application prospects of polymer‐based EMI shielding materials are prospected. EMI ; Electromagnetic shielding ; Electromagnetic interference ; Materials science ; Electrical conductor ; Conductive polymer ; Electromagnetic compatibility ; Composite material ; Polymer ; Mechanical engineering ; Electrical engineering ; Engineering Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies
Authors: Eric A. Stach | Brian DeCost | A. Gilad Kusne | Jason Hattrick‐Simpers | Keith A. Brown | Kristofer G. Reyes | Joshua Schrier | Simon J. L. Billinge | Tonio Buonassisi | Ian Foster | Carla P. Gomes | John M. Gregoire | Apurva Mehta | Joseph H. Montoya | Elsa Olivetti | Chiwoo Park | Eli Rotenberg | Semion K. Saikin | Sylvia Smullin | Valentin Stanev | Benji Maruyama
Source: Matter (article, 2021-07-26)
Field: Materials Science — Materials Chemistry

Autonomous experimentation systems for materials development: A community perspective SPARK (programming language) ; Government (linguistics) ; Workforce development ; Autonomy ; Perspective (graphical) ; Engineering ethics ; Computer science ; Workforce ; Engineering management ; Management science ; Knowledge management ; Data science ; Engineering ; Political science ; Artificial intelligence Machine Learning in Materials Science ; Ferroelectric and Negative Capacitance Devices ; Electronic and Structural Properties of Oxides
Authors: Chetan C. Chintawar | Amit Kumar Yadav | Anil Kumar | Shashank P. Sancheti | Nitin T. Patil
Source: Chemical Reviews (review, 2021-02-08)
Field: Chemistry — Organic Chemistry

Divergent Gold Catalysis: Unlocking Molecular Diversity through Catalyst Control The catalyst-directed divergent synthesis, commonly termed as "divergent catalysis", has emerged as a promising technique as it allows chartering of structurally distinct products from common substrates simply by modulating the catalyst system. In this regard, gold complexes emerged as powerful catalysts as they offer unique reactivity profiles as compared to various other transition metal catalysts, primarily due to their salient electronic and geometrical features. Owing to the tunable soft π-acidic nature, gold catalysts not only evolved as superior contenders for catalyzing the reactions of alkynes, alkenes, and allenes but also, more intriguingly, have been found to provide divergent reaction pathways over other π-acid catalysts such as Ag, Pt, Pd, Rh, Cu, In, Sc, Hg, Zn, etc. The recent past has witnessed a renaissance in such examples wherein, by choosing gold catalysts over other transition metal catalysts or by fine-tuning the ligands, counteranions or oxidation states of the gold catalyst itself, a complete reactivity switch was observed. However, reviews documenting such examples are sporadic; as a result, most of the reports of this kind remained scattered in the literature, thereby hampering further development of this burgeoning field. By conceptualizing the idea of "Divergent Gold Catalysis (DGC)", this review aims to consolidate all such reports and provide a unified approach necessary to pave the way for further advancement of this exciting area. Based on the factors governing the divergence in product formation, an explicit classification of DGC has been provided. To gain a fundamental understanding of the divergence in observed reactivities and selectivities, the review is accompanied by mechanistic insights at appropriate places. Catalysis ; Chemistry ; Reactivity (psychology) ; Nanotechnology ; Combinatorial chemistry ; Transition metal ; The Renaissance ; Organic chemistry ; Materials science Catalytic Alkyne Reactions ; Catalysis and Hydrodesulfurization Studies ; Asymmetric Hydrogenation and Catalysis
Authors: Joanne M. Bennett | Jennifer M. Sunday | Piero Calosi | Fabricio Villalobos | Brezo Martínez | Rafael Molina‐Venegas | Miguel B. Araújo | Adam C. Algar | Susana Clusella‐Trullas | Bradford A. Hawkins | Sally A. Keith | Ingolf Kühn | Carsten Rahbek | Laura Juguera Rodríguez | Alexander Singer | Ignacio Morales‐Castilla | Miguel Á. Olalla‐Tárraga
Source: Nature Communications (article, 2021-02-19)
Field: Chemistry — Physical and Theoretical Chemistry

The evolution of critical thermal limits of life on Earth Understanding how species' thermal limits have evolved across the tree of life is central to predicting species' responses to climate change. Here, using experimentally-derived estimates of thermal tolerance limits for over 2000 terrestrial and aquatic species, we show that most of the variation in thermal tolerance can be attributed to a combination of adaptation to current climatic extremes, and the existence of evolutionary 'attractors' that reflect either boundaries or optima in thermal tolerance limits. Our results also reveal deep-time climate legacies in ectotherms, whereby orders that originated in cold paleoclimates have presently lower cold tolerance limits than those with warm thermal ancestry. Conversely, heat tolerance appears unrelated to climate ancestry. Cold tolerance has evolved more quickly than heat tolerance in endotherms and ectotherms. If the past tempo of evolution for upper thermal limits continues, adaptive responses in thermal limits will have limited potential to rescue the large majority of species given the unprecedented rate of contemporary climate change. Earth (classical element) ; Astrobiology ; Earth science ; Abiogenesis ; Geology ; Biology ; Physics ; Astronomy thermodynamics and calorimetric analyses ; Advanced Thermodynamics and Statistical Mechanics ; Marine and environmental studies
Authors: Safa Al-Amrani | Zaaima AL-Jabri | Adhari AlZaabi | Jalila Alshekaili | Murtadha Al‐Khabori
Source: World Journal of Biological Chemistry (review, 2021-09-22)
Field: Chemistry — Spectroscopy

Proteomics: Concepts and applications in human medicine Proteomics is the complete evaluation of the function and structure of proteins to understand an organism's nature. Mass spectrometry is an essential tool that is used for profiling proteins in the cell. However, biomarker discovery remains the major challenge of proteomics because of their complexity and dynamicity. Therefore, combining the proteomics approach with genomics and bioinformatics will provide an understanding of the information of biological systems and their disease alteration. However, most studies have investigated a small part of the proteins in the blood. This review highlights the types of proteomics, the available proteomic techniques, and their applications in different research fields. Proteomics ; Computational biology ; Biomarker discovery ; Genomics ; Profiling (computer programming) ; Bioinformatics ; Function (biology) ; Medicine ; Data science ; Computer science ; Biology ; Genome ; Cell biology ; Biochemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Haomin Wang | Hui Shan Wang | Chuanxu Ma | Lingxiu Chen | Chengxin Jiang | Chen Chen | Xiaoming Xie | An‐Ping Li | Xinran Wang
Source: Nature Reviews Physics (review, 2021-09-28)
Field: Materials Science — Materials Chemistry

Graphene nanoribbons for quantum electronics Nanotechnology ; Graphene nanoribbons ; Graphene ; Electronics ; Materials science ; Heterojunction ; Transistor ; Exploit ; Quantum dot ; Computer science ; Optoelectronics ; Electrical engineering ; Engineering ; Voltage Graphene research and applications ; 2D Materials and Applications ; Quantum and electron transport phenomena
Authors: Yalan Wang | Ping Hu | Jia Yang | Yi‐An Zhu | De Chen
Source: Chemical Society Reviews (review, 2021-01-01)
Field: Chemistry — Organic Chemistry

C–H bond activation in light alkanes: a theoretical perspective Alkanes are the major constituents of natural gas and crude oil, the feedstocks for the chemical industry. The efficient and selective activation of C-H bonds can convert abundant and low-cost hydrocarbon feedstocks into value-added products. Due to the increasing global demand for light alkenes and their corresponding polymers as well as synthesis gas and hydrogen production, C-H bond activation of light alkanes has attracted widespread attention. A theoretical understanding of C-H bond activation in light hydrocarbons via density functional theory (DFT) and microkinetic modeling provides a feasible approach to gain insight into the process and guidelines for designing more efficient catalysts to promote light alkane transformation. This review describes the recent progress in computational catalysis that has addressed the C-H bond activation of light alkanes. We start with direct and oxidative C-H bond activation of methane, with emphasis placed on kinetic and mechanistic insights obtained from DFT assisted microkinetic analysis into steam and dry reforming, and the partial oxidation dependence on metal/oxide surfaces and nanoparticle size. Direct and oxidative activation of the C-H bond of ethane and propane on various metal and oxide surfaces are subsequently reviewed, including the elucidation of active sites, intriguing mechanisms, microkinetic modeling, and electronic features of the ethane and propane conversion processes with a focus on suppressing the side reaction and coke formation. The main target of this review is to give fundamental insight into C-H bond activation of light alkanes, which can provide useful guidance for the optimization of catalysts in future research. Perspective (graphical) ; Bond ; Catalysis ; Chemistry ; Computational chemistry ; Photochemistry ; Organic chemistry ; Computer science ; Business Catalytic C–H Functionalization Methods ; Catalysis and Oxidation Reactions ; Oxidative Organic Chemistry Reactions
Authors: Ke‐Jun Wu | Edmund C. M. Tse | Congxiao Shang | Zhengxiao Guo
Source: Progress in Materials Science (article, 2021-05-19)
Field: Materials Science — Materials Chemistry

Nucleation and growth in solution synthesis of nanostructures – From fundamentals to advanced applications Nucleation ; Nanotechnology ; Materials science ; Nanostructure ; Synchrotron ; Microfluidics ; Computer science ; Chemistry ; Physics Copper-based nanomaterials and applications ; Quantum Dots Synthesis And Properties ; nanoparticles nucleation surface interactions
Authors: Steven Kearnes | Michael Maser | Michael Wleklinski | Anton Kast | Abigail G. Doyle | Spencer D. Dreher | Joel M. Hawkins | Klavs F. Jensen | Connor W. Coley
Source: Journal of the American Chemical Society (article, 2021-11-02)
Field: Materials Science — Materials Chemistry

The Open Reaction Database Chemical reaction data in journal articles, patents, and even electronic laboratory notebooks are currently stored in various formats, often unstructured, which presents a significant barrier to downstream applications, including the training of machine-learning models. We present the Open Reaction Database (ORD), an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. The data, schema, supporting code, and web-based user interfaces are all publicly available on GitHub. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. Schema (genetic algorithms) ; Structuring ; Computer science ; Schema evolution ; Data sharing ; Chemistry ; Database schema ; Database ; World Wide Web ; Information retrieval ; Database design Machine Learning in Materials Science ; Scientific Computing and Data Management ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Bohayra Mortazavi | Mohammad Silani | Evgeny V. Podryabinkin | Timon Rabczuk | Xiaoying Zhuang | Alexander V. Shapeev
Source: Advanced Materials (article, 2021-07-23)
Field: Materials Science — Materials Chemistry

First‐Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine‐Learning Interatomic Potentials Density functional theory calculations are robust tools to explore the mechanical properties of pristine structures at their ground state but become exceedingly expensive for large systems at finite temperatures. Classical molecular dynamics (CMD) simulations offer the possibility to study larger systems at elevated temperatures, but they require accurate interatomic potentials. Herein the authors propose the concept of first-principles multiscale modeling of mechanical properties, where ab initio level of accuracy is hierarchically bridged to explore the mechanical/failure response of macroscopic systems. It is demonstrated that machine-learning interatomic potentials (MLIPs) fitted to ab initio datasets play a pivotal role in achieving this goal. To practically illustrate this novel possibility, the mechanical/failure response of graphene/borophene coplanar heterostructures is examined. It is shown that MLIPs conveniently outperform popular CMD models for graphene and borophene and they can evaluate the mechanical properties of pristine and heterostructure phases at room temperature. Based on the information provided by the MLIP-based CMD, continuum models of heterostructures using the finite element method can be constructed. The study highlights that MLIPs were the missing block for conducting first-principles multiscale modeling, and their employment empowers a straightforward route to bridge ab initio level accuracy and flexibility to explore the mechanical/failure response of nanostructures at continuum scale. Borophene ; Materials science ; Graphene ; Heterojunction ; Nanotechnology ; Interatomic potential ; Condensed matter physics ; Molecular dynamics ; Optoelectronics ; Computational chemistry ; Physics Machine Learning in Materials Science ; Graphene research and applications ; Boron and Carbon Nanomaterials Research
Authors: Andrea Rónavári | Nóra Igaz | Dóra Izabella Adamecz | Bettina Szerencsés | Csaba Molnár | Zoltán Kónya | Ilona Pfeiffer | Mónika Kiricsi
Source: Molecules (review, 2021-02-05)
Field: Materials Science — Materials Chemistry

Green Silver and Gold Nanoparticles: Biological Synthesis Approaches and Potentials for Biomedical Applications The nanomaterial industry generates gigantic quantities of metal-based nanomaterials for various technological and biomedical applications; however, concomitantly, it places a massive burden on the environment by utilizing toxic chemicals for the production process and leaving hazardous waste materials behind. Moreover, the employed, often unpleasant chemicals can affect the biocompatibility of the generated particles and severely restrict their application possibilities. On these grounds, green synthetic approaches have emerged, offering eco-friendly, sustainable, nature-derived alternative production methods, thus attenuating the ecological footprint of the nanomaterial industry. In the last decade, a plethora of biological materials has been tested to probe their suitability for nanomaterial synthesis. Although most of these approaches were successful, a large body of evidence indicates that the green material or entity used for the production would substantially define the physical and chemical properties and as a consequence, the biological activities of the obtained nanomaterials. The present review provides a comprehensive collection of the most recent green methodologies, surveys the major nanoparticle characterization techniques and screens the effects triggered by the obtained nanomaterials in various living systems to give an impression on the biomedical potential of green synthesized silver and gold nanoparticles. Nanotechnology ; Nanomaterials ; Biochemical engineering ; Environmentally friendly ; Biological materials ; Hazardous waste ; Materials science ; Engineering ; Waste management ; Ecology Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: Haifeng Qi | Ji Yang | Fei Liu | Leilei Zhang | Jingyi Yang | Xiaoyan Liu | Lin Li | Yang Su | Yuefeng Liu | Rui Hao | Aiqin Wang | Tao Zhang
Source: Nature Communications (article, 2021-06-02)
Field: Chemistry — Inorganic Chemistry

Highly selective and robust single-atom catalyst Ru1/NC for reductive amination of aldehydes/ketones Single-atom catalysts (SACs) have emerged as a frontier in heterogeneous catalysis due to the well-defined active site structure and the maximized metal atom utilization. Nevertheless, the robustness of SACs remains a critical concern for practical applications. Herein, we report a highly active, selective and robust Ru SAC which was synthesized by pyrolysis of ruthenium acetylacetonate and N/C precursors at 900 °C in N<sub>2</sub> followed by treatment at 800 °C in NH<sub>3</sub>. The resultant Ru<sub>1</sub>-N<sub>3</sub> structure exhibits moderate capability for hydrogen activation even in excess NH<sub>3</sub>, which enables the effective modulation between transimination and hydrogenation activity in the reductive amination of aldehydes/ketones towards primary amines. As a consequence, it shows superior amine productivity, unrivalled resistance against CO and sulfur, and unexpectedly high stability under harsh hydrotreating conditions compared to most SACs and nanocatalysts. This SAC strategy will open an avenue towards the rational design of highly selective and robust catalysts for other demanding transformations. Reductive amination ; Catalysis ; Nanomaterial-based catalyst ; Combinatorial chemistry ; Ruthenium ; Chemistry ; Amine gas treating ; Primary (astronomy) ; Organic chemistry Asymmetric Hydrogenation and Catalysis ; Nanomaterials for catalytic reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Christoph B. Messner | Vadim Demichev | Nic Bloomfield | Jason Yu | Matthew White | Marco Kreidl | Anna-Sophia Egger | Anja Freiwald | Gordana Ivosev | Fras Wasim | Aleksej Zelezniak | Linda Jürgens | Norbert Suttorp | Leif Erik Sander | Florian Kurth | Kathryn S. Lilley | Michael Mülleder | Stephen Tate | Markus Ralser
Source: Nature Biotechnology (article, 2021-03-25)
Field: Chemistry — Spectroscopy

Ultra-fast proteomics with Scanning SWATH Proteome ; Proteomics ; Mass spectrometry ; Biomarker discovery ; Tandem mass spectrometry ; Biomarker ; Chromatography ; Chemistry ; Computational biology ; Biology ; Biochemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies