jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chris Morris | Paolo Andreetto | Lucia Banci | Alexandre M. J. J. Bonvin | Grzegorz Chojnowski | Laura del Caño | J.M. Carazo | Pablo Conesa | Susan Daenke | George Damaskos | Andrea Giachetti | Natalie Haley | Maarten L. Hekkelman | Philipp Heuser | Robbie P. Joosten | Daniel Kouřil | Aleš Křenek | Tomáš Kulhánek | Victor S. Lamzin | Nurul Nadzirin | Anastassis Perrakis | Antonio Rosato | Fiona Sanderson | Joan Segura | Jörg Schaarschmidt | E. V. Sobolev | Sergio Traldi | Mikaël Trellet | Sameer Velankar | M. Verlato | Martyn Winn
Source: Journal of Structural Biology X (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

West-Life: A Virtual Research Environment for structural biology The West-Life project (https://about.west-life.eu/) is a Horizon 2020 project funded by the European Commission to provide data processing and data management services for the international community of structural biologists, and in particular to support integrative experimental approaches within the field of structural biology. It has developed enhancements to existing web services for structure solution and analysis, created new pipelines to link these services into more complex higher-level workflows, and added new data management facilities. Through this work it has striven to make the benefits of European e-Infrastructures more accessible to life-science researchers in general and structural biologists in particular. European commission ; Workflow ; Work (physics) ; Field (mathematics) ; Data science ; Data management ; Computer science ; Web service ; Engineering management ; Engineering ; World Wide Web ; Business ; Database ; European union Enzyme Structure and Function ; Scientific Computing and Data Management ; Microbial Metabolic Engineering and Bioproduction
Authors: Anna C. Tasolamprou | Alexandros Pitilakis | Sergi Abadal | Odysseas Tsilipakos | Xavier Timoneda | Hamidreza Taghvaee | M. S. Mirmoosa | Fu Liu | Christos Liaskos | Ageliki Tsioliaridou | Sotiris Ioannidis | Nikolaos V. Kantartzis | Dionysios Manessis | Julius Georgiou | Albert Cabellos‐Aparicio | Eduard Alarcón | Andreas Pitsillides | Ian F. Akyildiz | Sergei Tretyakov | E. N. Economou | Maria Kafesaki | Costas M. Soukoulis
Source: IEEE Access (preprint, 2019-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploration of Intercell Wireless Millimeter-Wave Communication in the Landscape of Intelligent Metasurfaces Software-defined metasurfaces are electromagnetically ultra-thin, artificial components that can provide engineered and externally controllable functionalities. The control over these functionalities is enabled by the metasurface tunability, which is implemented by embedded electronic circuits that modify locally the surface resistance and reactance. Integrating controllers within the metasurface able them to intercommunicate and adaptively reconfigure, thus imparting a desired electromagnetic operation, opens the path towards the creation of an artificially intelligent (AI) fabric where each unit cell can have its own sensing, programmable computing, and actuation facilities. In this work we take a crucial step towards bringing the AI metasurface technology to emerging applications, in particular exploring the wireless mm-wave intercell communication capabilities in a software-defined HyperSurface designed for operation in the microwave regime. We examine three different wireless communication channels within the landscape of the reflective metasurface: Firstly, in the layer where the control electronics of the HyperSurface lie, secondly inside a dedicated layer enclosed between two metallic plates, and, thirdly, inside the metasurface itself. For each case we examine the physical implementation of the mm-wave transceiver nodes, we quantify communication channel metrics, and we identify complexity vs. performance trade-offs. Wireless ; Electronics ; Computer science ; Software ; Electronic circuit ; Channel (broadcasting) ; Physical layer ; Layer (electronics) ; Electronic engineering ; Extremely high frequency ; Microwave ; Electrical engineering ; Computer hardware ; Telecommunications ; Engineering ; Materials science ; Nanotechnology Metamaterials and Metasurfaces Applications ; Opportunistic and Delay-Tolerant Networks ; Millimeter-Wave Propagation and Modeling
Authors: Chaoyuan Chen | Yilei Wu | Hui Li
Source: European Journal of Organic Chemistry (article, 2019-01-02)
Field: Materials Science — Materials Chemistry

Fine‐Tuning Aromatic Stacking and Single‐Crystal Photoluminescence Through Coordination Chemistry Organic aromatics usually show a decrease in fluorescence efficiency in the solid state on account of well‐known aggregation induced quenching. We have found that single crystals of coordination polymers consisting of γ‐aminobutyric acid functionalized naphthalenediimide ligand ( H 2 GABA‐NDI ) can give rise to highly emissive, broad, and red‐shifted photoluminescence (PL) in the solid state. To better understand the origin of the bandwidth broadening with the π–π stacking distances, we performed time‐resolved PL studies in a series of polymers with a variety of metal centers. We conclude that the broad steady‐state PL signals is originated from a superposition of two emissive states with differing energy and lifetimes, with the lower energy one produced by the interchromophoric interactions mediated by π–π stacking of neighboring NDI units. Our work demonstrates that coordination chemistry is an effective tool to modulate interchromophoric couplings and that simple PL analysis can be used as a measure of the degree of π‐stacking. Stacking ; Chemistry ; Photoluminescence ; Quenching (fluorescence) ; Ligand (biochemistry) ; Polymer ; Fluorescence ; Coordination complex ; Crystal engineering ; Chemical physics ; Crystal structure ; Photochemistry ; Crystallography ; Metal ; Supramolecular chemistry ; Optoelectronics ; Organic chemistry Luminescence and Fluorescent Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection
Authors: Artur Souza | Leonardo B. Oliveira | Sabine Hollatz | Matthew Feldman | Kunle Olukotun | James M. Holton | Aina E. Cohen | Luigi Nardi
Source: arXiv (Cornell University) (preprint, 2019-04-26)
Field: Materials Science — Materials Chemistry

DeepFreak: Learning Crystallography Diffraction Patterns with Automated Machine Learning Serial crystallography is the field of science that studies the structure and properties of crystals via diffraction patterns. In this paper, we introduce a new serial crystallography dataset comprised of real and synthetic images; the synthetic images are generated through the use of a simulator that is both scalable and accurate. The resulting dataset is called DiffraNet, and it is composed of 25,457 512x512 grayscale labeled images. We explore several computer vision approaches for classification on DiffraNet such as standard feature extraction algorithms associated with Random Forests and Support Vector Machines but also an end-to-end CNN topology dubbed DeepFreak tailored to work on this new dataset. All implementations are publicly available and have been fine-tuned using off-the-shelf AutoML optimization tools for a fair comparison. Our best model achieves 98.5% accuracy on synthetic images and 94.51% accuracy on real images. We believe that the DiffraNet dataset and its classification methods will have in the long term a positive impact in accelerating discoveries in many disciplines, including chemistry, geology, biology, materials science, metallurgy, and physics. Scalability ; Computer science ; Random forest ; Artificial intelligence ; Grayscale ; Support vector machine ; Machine learning ; Implementation ; Field (mathematics) ; Feature (linguistics) ; Algorithm ; Pattern recognition (psychology) ; Image (mathematics) ; Programming language ; Database ; Mathematics X-ray Diffraction in Crystallography ; Machine Learning in Materials Science ; Image Retrieval and Classification Techniques
Authors: Ruben G.G. Leenders | Remco Zijlmans | Bart van Bree | M. van Sande | Federica Trivarelli | Eddy Damen | Anita Wegert | Daniel S. Müller | Jan E. Ehlert | Daniel Feger | Carolin Heidemann-Dinger | Michael H.G. Kubbutat | Christoph Schächtele | Danny C. Lenstra | Jasmin Mecinović | Gerhard Müller
Source: Bioorganic & Medicinal Chemistry Letters (article, 2019-06-14)
Field: Chemistry — Organic Chemistry

Novel SAR for quinazoline inhibitors of EHMT1 and EHMT2 Chemistry ; Linker ; Quinazoline ; Lysine ; Structure–activity relationship ; Combinatorial chemistry ; Stereochemistry ; Biochemistry ; In vitro ; Amino acid Quinazolinone synthesis and applications ; Synthesis and Biological Evaluation ; Chemical Synthesis and Analysis
Authors: Dowan Kim | Donghyo Hahm | Soonhyoung Kwon | Jeewoo Lim | Kookheon Char
Source: Langmuir (article, 2019-02-19)
Field: Materials Science — Materials Chemistry

Controlled Phase Separation in Poly(<i>p</i>-phenyleneethynylene) Thin Films and Its Relationship to Vapor-Sensing Properties In this paper, we report the synthesis and mesoporous film formation of hydrophobic rodlike poly( p-phenyleneethynylene)s (PPEs) and present porosity-dependent quenching studies using 1,3,5-trinitrotoluene (TNT) vapors. Nonsolvent vapor-induced phase separation was used to induce pore formation during film casting, and the concentration of PPEs in the casting solution was controlled carefully to prevent excimer formation. We found that the structures of the sidechains of the PPEs strongly influence the range of relative humidity at which controlled pore generation occurs, which could be rationalized from interfacial energies calculated from contact angle measurements. Porosity of the PPE films resulted in increased efficiency of fluorescence quenching toward TNT vapors, which previously required very thin films (below 5 nm) for sensing applications. The control of the porous structure as well as film thickness constitutes a promising strategy for enhancing the efficiency of chemosensors and in more general applications requiring fine-tuned polymer-gas interactions. Phase (matter) ; Thin film ; Vapor phase ; Materials science ; Polymer chemistry ; Chemical engineering ; Chemistry ; Organic chemistry ; Nanotechnology ; Thermodynamics ; Physics Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics ; Porphyrin and Phthalocyanine Chemistry
Authors: Yu Chen | Blai Casals | G. Herranz
Source: ACS Applied Electronic Materials (article, 2019-05-22)
Field: Materials Science — Materials Chemistry

Plasticity of Persistent Photoconductance of Amorphous LaAlO<sub>3</sub>/SrTiO<sub>3</sub> Interfaces under Varying Illumination Conditions We report on transport measurements under optical stimulation of persistent photoconductance (PPC) at the interface between amorphous LaAlO3 films and SrTiO3 crystals. The spectral response in the visible region was analyzed under varying illumination conditions and exposure times down to milliseconds. The PPC is plastically modulated by optical stimuli of varying strength and duration, demonstrating fine-tuned photoconductive responsivity over a diversity of cumulated timespans. Interestingly, under optimal conditions, the photoconductance is sensitive to intensity contrasts under conditions comparable to bright-sunlight environments. The prospects of exploiting photoconductance—including potential strategies to reach higher sensitivity—are discussed in the context of neuromorphic applications. Photoconductivity ; Materials science ; Amorphous solid ; Responsivity ; Optoelectronics ; Context (archaeology) ; Crystallite ; Nanocrystalline material ; Spectral sensitivity ; Optics ; Photodetector ; Wavelength ; Nanotechnology ; Physics ; Chemistry Electronic and Structural Properties of Oxides ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: Jinling Miao | Yong Nie | Huihui Du | Xiaojun Yang | Chuanhao Zhang | Hong Yan
Source: Polyhedron (article, 2019-07-29)
Field: Chemistry — Inorganic Chemistry

Tunable excitation-dependent emissions in mixed-ligand Cd(II) complexes Chemistry ; Photoluminescence ; Density functional theory ; Excitation ; Emission spectrum ; Ligand (biochemistry) ; Single crystal ; Crystallography ; Fluorescence ; Phenanthroline ; Absorption spectroscopy ; Excimer ; Crystal structure ; Bipyridine ; Elemental analysis ; Photochemistry ; Spectral line ; Inorganic chemistry ; Computational chemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes
Authors: Xin Zhang | Jianzhi Gao | Xing Fan | Yitao Wang | Haoxuan Ding | Xuhui Qin | Shuhang Jiang | Tiantian Zhao | Gangqiang Zhu | Hongbing Lu | Zhibo Yang | Haiping Lin | Qing Li | Lifeng Chi | Minghu Pan | Quanmin Guo
Source: The Journal of Physical Chemistry C (article, 2019-09-23)
Field: Materials Science — Materials Chemistry

Orientation-Selective Growth of Single-Atomic-Layer Gold Nanosheets via van der Waals Interlocking and Octanethiolate-Confined Molecular Channels Single-atomic-layer gold nanosheets have been synthesized on the Au(111) substrate guided by vertical molecular channels confined by an octanethiolate (OT) surfactant, in great contrast to the typical hexagonal or triangular islands observed in homoepitaxy on the (111) plane of fcc metals. This anomalous growth mode shows a strong dependence on the coverage of the surfactant and hence demonstrates the possibility of using the surfactant coverage as a useful control parameter in fine-tuning the shape and aspect ratio for the growth of metal nanorods. The Au sheet grows preferentially in the ⟨112̅⟩ direction, and its width changes in a quantized manner in steps of 6.5a (∼1.85 nm), where a is the nearest-neighbor distance for Au atoms. This unexpected symmetry-breaking growth mode is proposed to arise from the interaction between the edges of the growing Au sheet and the OT overlayer, which behaves as a molecular carpet covering both the Au(111) substrate and the Au sheet. The growth of the Au sheet deforms the molecular carpet. Due to the crystalline structure of the OT layer, the energy involved in distorting the molecular carpet is directionally anisotropic. This hinders the growth of the Au sheet in certain directions leading to the symmetry-breaking growth. Direct comparison with an ethanethiol monolayer confirms the importance of the length of the alkyl chain in controlling the shape of the Au sheet. Materials science ; Chemical physics ; van der Waals force ; Monolayer ; Substrate (aquarium) ; Crystallography ; Layer (electronics) ; Nanotechnology ; Chemistry ; Molecule Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Molecular Junctions and Nanostructures
Authors: Gui‐Lin Wen | Bo Liu | Daofu Liu | Feng-Wu Wang | Li Li | Liang Zhu | Dong-Mei Song | Chao-Xiu Huang | Yao‐Yu Wang
Source: Inorganica Chimica Acta (article, 2019-11-23)
Field: Chemistry — Inorganic Chemistry

Four congenetic zinc(II) MOFs from delicate solvent-regulated strategy: Structural diversities and fluorescent properties Chemistry ; Isostructural ; Binodal ; Solvent ; Crystallography ; Zinc ; Formamide ; Molecule ; Fluorescence ; Supramolecular chemistry ; Pyridine ; Crystal structure ; Organic chemistry ; Phase diagram Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Nanoplatforms for cancer theranostics
Authors: Guolin Shi | Bing Xu | Zhiqiang Zhang | Chan Yang | Shengyun Dai | Zhaozhou Lin | Xinyuan Shi | Jing Fu | Yanjiang Qiao
Source: Processes (article, 2019-08-28)
Field: Chemistry — Analytical Chemistry

Raw Material Variability and Its Impact on the Online Adaptive Control of Cohesive Powder Blend Homogeneity Using NIR Spectroscopy It is significant to analyze the blend homogeneity of cohesive powders during pharmaceutical manufacturing in order to provide the exact content of the active pharmaceutical ingredient (API) for each individual dose unit. In this paper, an online monitoring platform using an MEMS near infrared (NIR) sensor was designed to control the bin blending process of cohesive powders. The state of blend homogeneity was detected by an adaptive algorithm, which was calibration free. The online control procedures and algorithm’s parameters were fine-tuned through six pilot experiments and were successfully transferred to the industrial production. The reliability of homogeneity detection results was validated by 16 commercial scale experiments using 16 kinds of natural product powders (NPPs), respectively. Furthermore, 19 physical quality attributes of all NPPs and the excipient were fully characterized. The blending end time was used to denote the degree of difficulty of blending. The empirical relationships between variability of NPPs and the blending end time were captured by latent variable modeling. The critical material attributes (CMAs) affecting the blending process were identified as the particle shape and flowability descriptors of cohesive powders. Under the framework of quality by design (QbD) and process analytical technology (PAT), the online NIR spectroscopy together with the powder characterization facilitated a deeper understanding of the mixing process. Process analytical technology ; Homogeneity (statistics) ; Process engineering ; Materials science ; Quality by Design ; Raw material ; Critical quality attributes ; Bin ; Near-infrared spectroscopy ; Biological system ; Particle size ; Computer science ; Chemical engineering ; Algorithm ; Engineering ; Machine learning ; Chemistry Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Mineral Processing and Grinding
Authors: Pierre Brodard | Patrick Shahgaldian | Uwe Pieles | Sina Saxer | Johan Stenqvist | Floriana Burgio | Franziska Koch | Lucy Kind | Christian Adlhart | Urban Frey | Manfred Zinn | Ennio Vanoli | Roger Martí | Michal Dabros | Sebastian Wendeborn
Source: CHIMIA International Journal for Chemistry (article, 2019-08-21)
Field: Chemistry — Inorganic Chemistry

Materials Science at Swiss Universities of Applied Sciences perspectives in the use of such self-assembled films as Volume (thermodynamics) ; Engineering physics ; Environmental chemistry ; Environmental science ; Political science ; Library science ; Chemistry ; Engineering ; Computer science ; Physics ; Thermodynamics Inorganic Chemistry and Materials
Authors: Josef H. Scheidt
Source: Journal of Nanomaterials (article, 2019-11-22)
Field: Materials Science — Materials Chemistry

Toward the Synthesis of Highly Processable Long-Chain Carbyne Using Multilevel Pulse Injection Carbon nanomaterials receive much attention due to enhanced mechanical and electrical properties that arise from nanoconfinement. Carbon nanotubes (CNTs) (3-dimensional) and graphene sheets (2-dimensional) have seen applications as sensors, high-strength fiber reinforcements, and adhesives. Carbyne, a 1-dimensional purely carbon structure consisting of alternating single and triple bonds, is projected to be the strongest material in the known world, with specific strength several times that of CNTs and graphene. Despite its desirable properties, carbyne’s extreme instability under standard conditions has inhibited its commercial development. Recent advancements in carbyne synthesis using CNTs as molecular scaffolds show that carbyne may finally be able to progress from theory to reality. Here, an approach for the preparation and stabilization of long-chain carbyne without the use of CNTs is proposed. Using multilevel pulse-voltage injection (MLPI) to create uniform, subnanometer diameter pores in silicon nitride as thermally stable nanoreactors, initial theoretical calculations suggest that carbyne may be synthesized under high temperature and vacuum. Carbyne chains may then be extracted from the pores and subsequently stabilized by immersion into a solution of poly(diallyldimethylammonium chloride) (PDDA). The long-chain carbyne is then free to be used for a multiplicity of applications, including low-threshold sensors and the realization of high-strength carbyne fibers. Carbyne ; Materials science ; Graphene ; Carbon nanotube ; Nanotechnology ; Composite material ; Organic chemistry ; Chemistry Graphene research and applications ; Diamond and Carbon-based Materials Research ; Boron and Carbon Nanomaterials Research
Authors: Hayriye Nevin Genç
Source: Chirality (article, 2019-07-11)
Field: Chemistry — Organic Chemistry

Effective asymmetric Michael addition of anthrone to nitroalkenes using chiral tetraoxacalix[2]arene[2]triazines as organocatalysts Novel chiral secondary amines bearing a tetraoxacalix[2]arene[2]triazine scaffold were created and used for catalytic asymmetric Michael reaction of anthrone with nitroalkenes. The relevant adducts were obtained in good to excellent yields (82%-98%) and enantioselectivities (75%-98%). Anthrone ; Chemistry ; Michael reaction ; Adduct ; Triazine ; Organocatalysis ; Nitroalkene ; Enantioselective synthesis ; Catalysis ; Organic chemistry ; Combinatorial chemistry Chemical Reaction Mechanisms ; Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis
Authors: Maria Laura Alfieri | Mariagrazia Iacomino | Alessandra Napolitano | Marco d’Ischia
Source: International Journal of Molecular Sciences (article, 2019-09-13)
Field: Materials Science — Surfaces, Coatings and Films

Reaction-Based, Fluorescent Film Deposition from Dopamine and a Diamine-Tethered, Bis–Resorcinol Coupler The reaction-based deposition on various surfaces of an all-organic fluorescent coating is reported here, involving autoxidation of 2 mM dopamine in carbonate buffer at pH 9.0, in the presence of a 1 mM diamine-resorcinol coupler (Bis-Res) prepared from 2,4-dihydroxybenzaldehyde and hexamethylenediamine (HMDA). Spectral analysis of the films coupled with an LC-MS investigation of the yellow fluorescent mixture was compatible with the formation and deposition of HMDA-linked methanobenzofuroazocinone fluorophores. Both the emission properties and hydrophobicity of the film were abated in a reversible manner following exposure to acid vapors. These results provide an entry to efficient and practical fluorescent coating methodologies based on in situ generation and the deposition of wet adhesive, as well as fluorescent materials combining a strongly emitting fluorophore with the film-forming properties of long chain diamines. Fluorescence ; Diamine ; Fluorophore ; Chemistry ; Resorcinol ; Deposition (geology) ; Coating ; Polymer chemistry ; Polymer ; Autoxidation ; Photochemistry ; Hexamethylenediamine ; Chemical engineering ; Nuclear chemistry ; Materials science ; Organic chemistry Polymer Surface Interaction Studies ; Luminescence and Fluorescent Materials ; Analytical Chemistry and Sensors