jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Moshik Cohen | Y. Abulafia | R. Shavit | Arkady Rudnitsky | Sergey Agdarov | Zeev Zalevsky | W. Freude | T. Harter | S Muehlbrandt | S. Ummethala | Simon Nellen | L. Hahn | S. Randel | C. Koos | Tomoko Kawanishi | Kiyotaka Miura | Avi Karsenty | Avraham Chelly | Moshe Sinvani | Hadar Pinhas | O. Wagner | Y. Danan | Lang Tran | Damiano Massella | R. Balda | Simone Berneschi | Wilfried Blanc | B. Boulard | Andrea Chiappini | Alessandro Chiasera | Paola Dentella | Shane M. Eaton | J. Fernández | Maurizio Ferrari | J Gates | P Wski | Gloria Ischia | Anna Łukowiak | G Conti | Francesco Prudenzano | Barbara Rossi | Giancarlo C. Righini | Daniele Zonta | Lidia Żur | A. V. Tolmachev | M Agmon | T Meltsin | M Nikas | Joon-Woo Lee | Sungjin Kim | Sank-Kook Han | José María Ruiz Sánchez de León | L. Costa Comellas | S Guichaoua | A Taboukhat | Anna Maria Pinto | María Ángeles Ramos | Ana Cláudia Santos | Nayara Rodrigues da Silva | Nelson J. Muga | J. J. Velázquez | Giulio Gorni | I Iparraguirre | M. Sedano | Alicia Durán | Manuel Pascual | Ajay Kumar Singh | Abhijeet Srivastava | Vivek Ashok Bohara | G Subrahmanya | V Shreya Rao | F Giorgetti | P. Paolucci | F. Castoldi | Stephan Pachnicke | Werner Rosenkranz | Jan Vitásek | Tomáš Stratil | Zdenek Wilcek | Jakub Kolář | Michal Hub | José Luis Romero-Gázquez | M Garrich | Francisco-Javier Moreno-Muro | M.-V Delgado | Pablo Pavón‐Mariño | Robert Tomala | A Hojenska | W. Stręk | Sara A. Bilmes | Sidney J. L. Ribeiro | Jayson Rodriguez | A. Bouajaj | Dil Nashin Anwar | Fatemehsadat Tabatabaeimehr | Marc Ruiz | Luis Enrique Ramos‐Velasco | S Rosales-Mendoza | Martina Delgado‐Pinar
Source:  (article, 2019-07-01)
Field: Chemistry — Spectroscopy

ICTON 2019 Programme The following topics are dealt with: optical fibre networks; optical modulation; integrated optics; telecommunication traffic; wavelength division multiplexing; optical fibre communication; 5G mobile communication; silicon; nonlinear optics; optical waveguides. Gallium ; Materials science ; Computer science ; Metallurgy Spectroscopy and Laser Applications ; Ga2O3 and related materials ; Atmospheric Ozone and Climate
Authors: Raju Kumar Sharma
Source: The Pharma Innovation (article, 2019-03-01)
Field: Chemistry — Organic Chemistry

Advances in organic synthesis methods The realm of organic synthesis continues to witness remarkable advancements, driven by the quest for more efficient, sustainable, and versatile methodologies. This paper delves into recent breakthroughs and emerging trends in organic synthesis methods. Emphasizing the importance of sustainability and selectivity, researchers have developed novel strategies that encompass diverse transformations, catalytic systems, and reaction mechanisms. From transition-metal-catalyzed cross-coupling reactions to organocatalysis and biocatalysis, the landscape of organic synthesis has expanded significantly, offering new avenues for the construction of complex molecular architectures with high precision and atom economy. Furthermore, the integration of computational tools and automation has revolutionized reaction optimization and design, enabling rapid exploration of chemical space and accelerating the discovery of innovative synthetic routes. This paper provides an overview of key developments, challenges, and future prospects in the field of organic synthesis, highlighting the pivotal role of interdisciplinary approaches and collaborative efforts in driving scientific progress and addressing societal needs. Computer science ; Environmental science Chemical Synthesis and Reactions
Authors: Biplab Biswas
Source: INTERNATIONAL JOURNAL OF RESEARCH AND ANALYTICAL REVIEWS (review, 2019-01-01)
Field: Chemistry — Organic Chemistry

Synthetic Routes to Metal-Organic Complexes from Fundamental to Advanced: A Mini Review UGC-CARE list, New UGC-CARE Reference List, UGC CARE Journals, ugc care list of journal, ugc care list, UGC Approved list, list of ugc approved journal, ugc approved journal,IJRAR - international Research Journal,IJRAR.ORG,Ijrar.org, International Journal of Research and Analytical Reviews (IJRAR) , UGC Approved journal, ugc approved,ugc, ugc certify, publish free of cost, free publication, UGC and ISSN Approved , International Peer Reviewed, Open Access Journal , e ISSN 2348 –1269, Print ISSN 2349-5138, ISSN: 2348 –1269, Impact Factor : 5.75 , E- journal, Low Cost INR 500, Free Publication Metal ; Nanotechnology ; Biochemical engineering ; Materials science ; Engineering ; Metallurgy Chemical Synthesis and Reactions ; Asymmetric Hydrogenation and Catalysis ; Inorganic and Organometallic Chemistry
Authors: Peng Gao
Source: Research Online (University of Wollongong) (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Computer-aided Hydrogen Storage Materials Design: Accurate Predictions of NMR Chemical Shifts and MD Simulation of Nitrogen and Boron Containing Compounds Under the context of the global energy crisis, hydrogen is regarded as an ideal resource of energy due to its flammable nature and environment friendliness. In recent years, one promising material, boron containing compounds were widely used as hydrogen storage media. However, to successfully design a proper boron containing materials for hydrogen storage, some powerful computational tools remain to be developed to support experimental work. NMR chemical shift can be applied for accurate structural elucidations, and the explorations of the dehydrogenation pathways for this kind of compounds can be realised by Molecular Dynamics (MD) simulations. Systematical studies via mutual cooperation between experimental and computational work could provide important insights for the design of efficient hydrogen storage materials. Boron ; Nitrogen ; Chemical shift ; Hydrogen ; Hydrogen storage ; Chemistry ; Materials science ; Physical chemistry ; Organic chemistry Hydrogen Storage and Materials ; Fuel Cells and Related Materials
Authors: Diego Godoy
Source: HAL (Le Centre pour la Communication Scientifique Directe) (preprint, 2019-08-09)
Field: Materials Science — Materials Chemistry

Influence of surface treatments on corrosion resistance properties of ultrafine grained Titanium alloys for implant applications Le titane et ses alliages sont utilisés comme biomatériaux en raison de leur excellente combinaison de résistance élevée à la corrosion, de faibles modules d'élasticité et de biocompatibilité. Cependant, le titane et ses alliages ne peuvent pas répondre à toutes les exigences cliniques, car ils présentent certains inconvénients, le plus important étant la résistance à l'usure inférieure. En ce sens, cette thèse vise à évaluer différentes stratégies pour améliorer les propriétés mécaniques et la bioactivité des alliages de titane (alpha' + bêta) et (bêta) pour les applications biomédicales, à travers:(1) déformation plastique sévère (2) techniques de modification de surface.Les alliages Ti13Nb13Zr (alpha' + bêta) et Ti35Nb7Zr5Ta (bêta) ont été déformés par la méthode de torsion à haute pression (HPT-High Pressure Torsion). Ensuite, des traitements de modification de surface, tels que l’anodisation et les traitements chimiques, ont été effectués dans des échantillons non déformés et déformés par HPT. Enfin, des tests de corrosion et de bioactivité ont été réalisés dans un fluide corporel simulé. Les tests ont été effectués sur des échantillons de surfaces traitées par rapport à des surfaces non traitées de conditions déformées et non déformées.La microstructure des échantillons a été analysée par microscopie optique (MO), microscopie électronique à balayage (MEB) et diffraction des rayons X (DRX). Des tests de dureté sont également effectués après le processus HPT. D'autre part, les traitements de modification de surface et la formation d'apatite dans les tests de bioactivité sont évalués par MEB, analyses chimiques par spectroscopie d'énergie dispersive et DRX.En général, la résistance à la corrosion des alliages de titane évaluées, améliorée avec le traitement d'anodisation. Des dépôts d'apatite ont été observés sur des échantillons d'alliage Ti13Nb13Zr, non déformés et déformés par HPT, pour les traitements de modification de surface proposés. Le Ti35Nb7Zr5Ta semble avoir une capacité de formation d'apatite inférieure à celle du Ti13Nb13Zr. Materials science ; Scanning electron microscope ; Simulated body fluid ; Corrosion ; Titanium ; Titanium alloy ; Apatite ; Biocompatibility ; Metallurgy ; Microstructure ; Surface modification ; Anodizing ; Alloy ; Composite material ; Chemical engineering Titanium Alloys Microstructure and Properties ; Additive Manufacturing Materials and Processes ; Metal and Thin Film Mechanics
Authors: Victor Fung
Source: eScholarship (California Digital Library) (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Alkane Conversion on Heterogeneous Catalysts From First Principles and Descriptors The selective conversion of alkanes to high value products remains a monumental catalytic challenge. Significant gaps in our knowledge remain regarding the mechanistic details of alkane activation and the chemical nature of the catalytically active sites for this class of reactions. In this thesis, systematic and thorough first principles studies of alkane activation on several major classes of promising materials, ranging from metal oxide surfaces to metal clusters and single metal atom sites, have provided us with the insight to tackle these open questions. To further expand these findings towards a comprehensive search of catalytically active materials, we developed chemical and catalytic descriptors which can predict these properties at a fraction of the computational cost. We find on oxide surfaces, the homolytic C-H activation pathway is favored, and correlated with the reducibility of the lattice oxygen. We identify hydrogen adsorption energy and vacancy formation as strongly correlated energetic descriptors for C-H activation energy and CH3 adsorption energy, which we use to predict catalytic properties of doped Co3O4 and compositionally diverse perovskite surfaces. To provide a structure-activity link between the oxygen and alkane activation, we developed a generally applicable coordination number descriptor, ‘ACN,’ which can quickly predict C-H activation barriers on various oxides. Furthermore, we identify a bulk descriptor, the metal-oxygen crystal orbital Hamilton population, which is correlated to the adsorption energy of radical adsorbates such as hydrogen and methyl. Meanwhile on metal clusters, structural fluxionality plays a pivotal role in catalytic performance. In the model system of Pt10-13, we utilize various structural features to identify Pt10 as a magic number cluster with low fluxionality which can explain its experimental inertness to alkanes. On single atoms, we demonstrate how heterolytic C-H cleavage pathway can be tuned through the metal d-orbital occupation and the substrate electronic band gap. These findings have allowed us to identify promising single atom catalysts with the elusive low-temperature methane activation ability. The work in this thesis aims to provide valuable descriptors and design principles for alkane activation and theoretical predictions of promising catalysts. Alkane ; Catalysis ; Chemistry ; Homolysis ; Oxide ; Metal ; Activation energy ; Adsorption ; Population ; Perovskite (structure) ; Hydrogen ; Chemical physics ; Computational chemistry ; Physical chemistry ; Organic chemistry ; Radical Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Bingxi Yan
Source: OhioLink ETD Center (Ohio Library and Information Network) (article, 2019-01-01)
Field: Materials Science — Polymers and Plastics

Geometrically Enabled Polypyrrole Composites always shares his grand view over the field with me.I've been thinking about the same questions in a summer night, under the old tree at campus, and in a serene rainstorm: what is THE problem I want to solve in my academic career?Toward it, what should be the next topic, and why is it far better to me than others?Along with these thoughts, I do spend some time on experiments-although not muchto figure out technical details, publishing succeeded projects, and rethinking why an idea interesting me so much at first eventually tuned out to be another blind shoot.As such, by frequently comparing outcomes of different intellectual incentives, I found myself defining and solving problems more clearly.Prof. Guo, during this process, guided me to use fewer yet more systematic experiments to validate the core hypotheses; he trained me not merely into a master of technical skills, but also of basic principles and new knowledge.I'm equally grateful to have so many great collaborators and teachers around, with outstanding expertise that has massively broadened my vision.Prof. Hu brought me into the amazing realm of quantitative mechanical analysis, inspiring me to revolutionize my prototype designs via a geometric approach.Similarly, I will never come to know that my v devices can be powered in a fascinating wireless manner by such a small harvester if my collaborator Dr. DeLong Brock and Prof. Kiourti hadn't brought me to their lab.I learned basic principles on solid electronics and comprehensive knowledge on semiconductor physics from all of Prof. Valco's, Prof. Lu's, and Prof. Rajan's classes, without which this thesis could never have existed.I want to thank Prof. Colijn at CEMAX, OSU for his insights on TEM analysis, who is always trying to understand and apply the mechanism and kinetics of whatever we see on the nanoscale.Special thanks are preserved to Prof. Minglin Ma's group at Cornell; they made me believe that the insulin pumps I developed hold practical meaning to alleviate sufferings of Type-I diabetic patients.I hold many Polypyrrole ; Composite material ; Materials science ; Polymer ; Polymerization Conducting polymers and applications
Authors: Ryan‐Rhys Griffiths | José Miguel Hernández-Lobato
Source: Apollo (University of Cambridge) (article, 2019-11-18)
Field: Materials Science — Materials Chemistry

Constrained Bayesian optimization for automatic chemical design using variational autoencoders. Automatic Chemical Design is a framework for generating novel molecules with optimized properties. The original scheme, featuring Bayesian optimization over the latent space of a variational autoencoder, suffers from the pathology that it tends to produce invalid molecular structures. First, we demonstrate empirically that this pathology arises when the Bayesian optimization scheme queries latent space points far away from the data on which the variational autoencoder has been trained. Secondly, by reformulating the search procedure as a constrained Bayesian optimization problem, we show that the effects of this pathology can be mitigated, yielding marked improvements in the validity of the generated molecules. We posit that constrained Bayesian optimization is a good approach for solving this kind of training set mismatch in many generative tasks involving Bayesian optimization over the latent space of a variational autoencoder. Bayesian optimization ; Autoencoder ; Bayesian probability ; Computer science ; Artificial intelligence ; Space (punctuation) ; Set (abstract data type) ; Latent variable ; Optimization problem ; Machine learning ; Mathematical optimization ; Algorithm ; Mathematics ; Deep learning Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Multi-Objective Optimization Algorithms
Authors: Patrick Floris | Tiago Augusto Catelani | A Colombo | P Bonfanti | Rossella Bengalli | Luisa Fiandra | Paride Mantecca
Source: BOA (University of Milano-Bicocca) (article, 2019-01-01)
Field: Chemistry — Organic Chemistry

Toxicity of nZn-CuO antibacterial coating on reverse osmosis membranes in zebrafish Among nano metal oxides, Zn-doped CuO nanocomposite (nZn-CuO) showed antibacterial activity more effective than nZnO or CuO nanoparticles, due to higher ROS production. Hence, nZn-CuO is considered a promising nanotool for coating different materials, including reverse osmosis membranes for water purification, to confer antibacterial properties. However, the effects of nZn-CuO on water purification membranes to the aquatic ecosystem health, when released into the aquatic environment, are still unknown. Consequently, this work aim is to define: 1) the eventual release of nZn-CuO in water and 2) the toxicological potential of nZn-CuO functionalized membranes on aquatic organisms. Zebrafish (Danio rerio) is widely accepted as a model for ecotoxicological studies. Organisation for Economic Co-operation and Development (OECD) recommends the Fish Embryo Acute Toxicity (FET) test (OECD n. 236) to determine toxicity of a wide variety of chemicals on zebrafish embryonic stages. Fertilized eggs are exposed to chemicals for 96 hours and different morphological indicators of lethality are recorded every 24 hours. At the end of the exposure, acute toxicity is determined based on a positive outcome in any of the observations recorded. During FET test, nZn-CuO affects zebrafish hatching and this effect likely would have an impact on development at later phases. Therefore, FET test is considered a powerful tool to evaluate Zn-doped CuO nanocomposite and reverse osmosis leachate toxicological potential in aquatic environment. Further investigations are necessary to better comprehend the real potential of nZn-CuO as an antibacterial coating for reverse osmosis membrane. Moreover, biomarkers of sublethal effect will be evaluated. Reverse osmosis ; Membrane ; Coating ; Chemistry ; Osmosis ; Zebrafish ; Nanotechnology ; Materials science ; Biochemistry ; Gene Nanomaterials for catalytic reactions ; Membrane Separation Technologies
Authors: Alberto Fabrizio | Riccardo Petraglia | Clémence Corminbœuf
Source: ChemRxiv (preprint, 2019-12-11)
Field: Materials Science — Materials Chemistry

Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors Accurately describing intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has resulted in numerous benchmark databases over the past two decades. By far, the largest efforts have been spent on closed-shell, neutral dimers for which today, the interaction energies and geometries can be accurately reproduced by various combinations of dispersion-corrected density functional approximations (DFAs). In sharp contrast, charged, open-shell dimers remain a challenge as illustrated by the analysis of the OREL26rad benchmark set consisting of pi-dimer radical cations. Aside from the methodological aspect, achieving a proper description of radical cationic complexes is appealing due to their role as models for charge carriers in organic semiconductors. In the interest of providing an assessment of more realistic dimer systems, we construct a dataset of large radical cationic dimers (CryOrel) and jointly train the 19 parameters of a dispersion corrected, range-separated hybrid density functional (wB97X-dDsC), with the objective of providing the maximum balance between the treatment of long-range London dispersion and reduction of the delocalization error. These conditions are essential to obtain accurate energy profiles and binding energies of charged, open-shell dimers. Comparisons with the performance of the parent wB97X functional series and state-of-the-art wavefunction based methods are provided. &lt;br&gt; Open shell ; Density functional theory ; Delocalized electron ; Dimer ; Wave function ; Dispersion (optics) ; Expansive ; Benchmark (surveying) ; Cationic polymerization ; Computational chemistry ; Range (aeronautics) ; Hybrid functional ; Chemical physics ; Materials science ; Chemistry ; Molecular physics ; Physics ; Atomic physics ; Quantum mechanics ; Thermodynamics ; Organic chemistry Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Free Radicals and Antioxidants
Authors: Kostya Ostrikov
Source: QUT ePrints (Queensland University of Technology) (article, 2019-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasma-nano-interface in perspective: from plasma-for-nano to nano-plasmas This article introduces an updated focus of plasma nanoscience after a dozen years of successful international research efforts. The concept of plasma-nano-interface involves two fundamental options: plasmas in contact with nanoscale features and plasmas which have nanoscale dimensions on their own. Non-equilibrium and transient features pertinent to the both cases are discussed in view of the recent progress in the field. Plasma-like phenomena in nanometer-sized materials, the third dimension of plasma nanoscience, also benefit from the insights based on fundamentals of plasma physics. Opportunities for future science discoveries, cross-disciplinary collaborations and translational research and development are highlighted. Nano- ; Plasma ; Nanotechnology ; Materials science ; Nanoscopic scale ; Perspective (graphical) ; Physics ; Computer science ; Nuclear physics ; Artificial intelligence Gold and Silver Nanoparticles Synthesis and Applications ; Dust and Plasma Wave Phenomena ; Laser-Ablation Synthesis of Nanoparticles
Authors: Shenghong Ju | Koji Tsuda | Junichiro Shiomi | Thaer M. Dieb
Source: Institutional Repositories DataBase (IRDB) (article, 2019-06-20)
Field: Materials Science — Materials Chemistry

Monte Carlo tree search for materials design and discovery Materials design and discovery can be represented as selecting the optimal structure from a space of candidates that optimizes a target property. Since the number of candidates can be exponentially proportional to the structure determination variables, the optimal structure must be obtained efficiently. Recently, inspired by its success in the Go computer game, several approaches have applied Monte Carlo tree search (MCTS) to solve optimization problems in natural sciences including materials science. In this paper, we briefly reviewed applications of MCTS in materials design and Monte Carlo method ; Tree (set theory) ; Key (lock) Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Material Selection and Properties
Authors: Ayssar Nahlé | Nada Abdel-Samad Alhammadi | Ideisan I. Abu-Abdoun | Ibrahim Abdel‐Rahman
Source: Journal of Materials Science and Engineering with Advanced Technology (article, 2019-03-10)
Field: Materials Science — Polymers and Plastics

CORROSION INHIBITION OF 1,4-DIMETHYL PHENYL-N,N-DIMETHYLANILINIUM DIBROMIDE SALT ON MILD STEEL IN HCl SOLUTION Electrochemically and weight loss measurements were carried out to study the effect of laboratory synthesized 1,4-dimethyl phenyl-N,N-dimethylanilinium dibromide salt (DMPMA) on the corrosion inhibition of mild steel in 1.0M HCl solution containing various concentrations ( ) Salt (chemistry) ; Corrosion ; Chemistry ; Nuclear chemistry ; Inorganic chemistry ; Organic chemistry Synthesis and properties of polymers ; Synthesis of Tetrazole Derivatives ; Corrosion Behavior and Inhibition