jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Abelardo Montesinos‐López | Osval A. Montesinos‐López | Gustavo de los Campos | José Crossa | Juan Burgueño | Francisco Javier Luna-Vázquez
Source: Plant Methods (article, 2018-06-11)
Field: Chemistry — Analytical Chemistry

Bayesian functional regression as an alternative statistical analysis of high-throughput phenotyping data of modern agriculture In this study, we promote the use of functional regression modeling for analyzing high-throughput phenotypic data and indicate the advantages and disadvantages of its implementation. In addition, many key elements that are needed to understand and implement this statistical technique appropriately are provided using a real data set. We provide details for implementing Bayesian functional regression using the developed genomic functional regression (GFR) package. In summary, we believe this paper is a good guide for breeders and scientists interested in using functional regression models for implementing prediction models when their data are curves. Functional data analysis ; Bayesian probability ; Regression analysis ; Computer science ; Regression ; Hyperspectral imaging ; Polynomial regression ; Curse of dimensionality ; Pattern recognition (psychology) ; Artificial intelligence ; Data mining ; Mathematics ; Machine learning ; Statistics Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Leaf Properties and Growth Measurement
Authors: Wenlong Liu | Rong Ma | Ming Liu | Hong Wang
Source: ACS Applied Materials & Interfaces (article, 2018-09-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Highly Stable In-Plane Microwave Magnetism in Flexible Li<sub>0.35</sub>Zn<sub>0.3</sub>Fe<sub>2.35</sub>O<sub>4</sub>(111) Epitaxial Thin Films for Wearable Devices With the advances in artificial intelligence and communication technologies, flexible microwave magnetic materials have become essential for flexible microwave detectors, wearable microwave sensors, and flexible spintronics. Here, a highly stable in-plane (IP) ferromagnetic resonance (FMR) and a tunable out-of-plane (OOP) FMR character are demonstrated in the flexible microwave magnetic Li<sub>0.35</sub>Zn<sub>0.3</sub>Fe<sub>2.35</sub>O<sub>4</sub> (LZFO) (111) epitaxial thin films under external mechanical bending. Both the IP FMR line width and resonance field ( H<sub>r</sub>) are basically unchanged when the sample was bent under an external tensile or compressive bending strain and deformation. However, the OOP FMR spectra (including H<sub>r</sub> and absorption peak) could be tuned by mechanical bending, i.e., the LZFO sample possesses two OOP FMR absorption peaks at an external bending curvature. Meanwhile, excellent mechanical antifatigue and mechanical retention characteristics have also been obtained in the LZFO sample. The highly stable IP and the tunable OOP FMR spectra in the same LZFO sample with excellent mechanical antifatigue character have a promising prospect in microwave magnetic devices and flexible spintronics. Materials science ; Magnetism ; Epitaxy ; Microwave ; Thin film ; Condensed matter physics ; Crystallography ; Nanotechnology Multiferroics and related materials ; Magnetic Properties and Synthesis of Ferrites ; Ferroelectric and Piezoelectric Materials
Authors: Sven M. J. Rogge | Senne Caroes | Ruben Demuynck | Michel Waroquier | Véronique Van Speybroeck | An Ghysels
Source: Journal of Chemical Theory and Computation (article, 2018-02-14)
Field: Chemistry — Inorganic Chemistry

The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal–Organic Frameworks In this work, the influence of cell shape sampling on the predicted stability of the different metastable phases in flexible metal-organic frameworks at finite temperatures is investigated. The influence on the free energy by neglecting cell shape sampling is quantified for the prototypical MIL-53(Al) and the topical DUT-49(Cu). This goal is achieved by constructing free energy profiles in ensembles either in which the phase space associated with the cell shape is sampled explicitly or in which the cell shape is kept fixed. When neglecting cell shape sampling, thermodynamic integration of the hydrostatic pressure yields unreliable free energy profiles that depend on the choice of the fixed cell shape. In this work, we extend the thermodynamic integration procedure via the introduction of a generalized pressure, derived from the Lagrangian strain tensor and the second Piola-Kirchhoff tensor. Using this generalized procedure, the dependence on the unit cell shape can be eliminated, and the inaccuracy in free energy stemming from the lack of cell shape sampling can be uniquely quantified. Finally, it is shown that the inaccuracy in free energy when fixing the cell shape at room temperature stems mainly from entropic contributions for both MIL-53(Al) and DUT-49(Cu). Sampling (signal processing) ; Tensor (intrinsic definition) ; Work (physics) ; Metastability ; Hydrostatic equilibrium ; Umbrella sampling ; Energy (signal processing) ; Hydrostatic pressure ; Biological system ; Thermodynamic integration ; Infinitesimal strain theory ; Flexibility (engineering) ; Statistical physics ; Mathematics ; Finite element method ; Physics ; Geometry ; Chemistry ; Mechanics ; Thermodynamics ; Statistics ; Computational chemistry ; Optics Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Enhanced Oil Recovery Techniques
Authors: Hung‐I Lin | Kun‐Ching Shen | Shih-Yao Lin | Golam Haider | Yao-Hsuan Li | Shu‐Wei Chang | Yang‐Fang Chen
Source: Scientific Reports (article, 2018-06-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Transient and Flexible Hyperbolic Metamaterials on Freeform Surfaces Transient technology is deemed as a paramount breakthrough for its particular functionality that can be implemented at a specific time and then totally dissolved. Hyperbolic metamaterials (HMMs) with high wave-vector modes for negative refraction or with high photonic density of states to robustly enhance the quantum transformation efficiency represent one of the emerging key elements for generating not-yet realized optoelectronics devices. However, HMMs has not been explored for implementing in transient technology. Here we show the first attempt to integrate transient technology with HMMs, i.e., transient HMMs, composed of multilayers of water-soluble and bio-compatible polymer and metal. We demonstrate that our newly designed transient HMMs can also possess high-k modes and high photonic density of states, which enables to dramatically enhance the light emitter covered on top of HMMs. We show that these transient HMMs devices loss their functionalities after immersing into deionized water within 5 min. Moreover, when the transient HMMs are integrated with a flexible substrate, the device exhibits an excellent mechanical stability for more than 3000 bending cycles. We anticipate that the transient HMMs developed here can serve as a versatile platform to advance transient technology for a wide range of application, including solid state lighting, optical communication, and wearable optoelectronic devices, etc. Transient (computer programming) ; Photonics ; Computer science ; Metamaterial ; Optoelectronics ; Materials science ; Transient response ; Common emitter ; Substrate (aquarium) ; Acoustics ; Physics ; Electrical engineering ; Engineering Metamaterials and Metasurfaces Applications ; Advanced Materials and Mechanics ; Liquid Crystal Research Advancements
Authors: Sarra Gam‐Derouich | Jean Pinson | Philippe Decorse | Yun Luo | Rémy Herbaut | Laurent Royon | Claire Mangeney
Source: Chemical Communications (article, 2018-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Diazonium salt chemistry for the design of nano-textured anti-icing surfaces Aryl diazonium salts have emerged as a new generation of robust surface modifiers for a wide range of applications. However, their use for creating anti-icing surfaces has never been investigated so far. We fill this gap by modifying nano-textured copper surfaces with aryl diazonium salts, bearing low surface energy end groups, leading to efficient anti-icing properties. Icing ; Salt (chemistry) ; Nano- ; Copper ; Aryl ; Nanotechnology ; Range (aeronautics) ; Diazonium Compounds ; Materials science ; Chemistry ; Chemical engineering ; Organic chemistry ; Composite material ; Meteorology ; Physics ; Engineering Surface Modification and Superhydrophobicity ; Nanomaterials and Printing Technologies ; Graphene research and applications
Authors: Titus A. Beu | Andrada‐Elena Ailenei | Alexandra Farcaș
Source: Journal of Computational Chemistry (article, 2018-10-26)
Field: Materials Science — Polymers and Plastics

CHARMM force field for protonated polyethyleneimine We present a revised version of our previously published atomistic Chemistry at Harvard Macromolecular Mechanics (CHARMM) force field for polyethyleneimine (PEI). It is based on new residue types (with symmetric CNC backbone), whose integer charges and bonded parameters are derived from ab initio calculations on an enlarged set of model polymers. The force field is validated by extensive molecular dynamics simulations on solvated PEI chains of various lengths and protonation patterns. The profiles of the gyration radius, end-to-end distance, and diffusion coefficient fine-tune our previous results, while the simulated diffusion coefficients excellently reproduce experimental findings. The developed CHARMM force field is suitable for realistic atomistic simulations of size/protonation-dependent behavior of PEI chains, either individually or composing polyplexes, but also provides reliable all-atom distributions for deriving coarse-grained force fields for PEI. © 2018 Wiley Periodicals, Inc. Force field (fiction) ; Radius of gyration ; Protonation ; Molecular dynamics ; Statistical physics ; Computational chemistry ; Chemistry ; Gyration ; Polymer ; Chemical physics ; Macromolecule ; Ab initio ; Thermodynamics ; Physics ; Mathematics ; Geometry ; Quantum mechanics ; Organic chemistry Polymer crystallization and properties ; Fuel Cells and Related Materials ; Nanopore and Nanochannel Transport Studies
Authors: Elsa Galbis | Nieves Iglesias | Ricardo Lucas | Ernesto Tinajero‐Díaz | M.‐Violante de‐Paz | Sebastián Muñoz‐Guerra | Juan A. Galbis
Source: ACS Omega (article, 2018-01-11)
Field: Materials Science — Biomaterials

Validation of Smart Nanoparticles as Controlled Drug Delivery Systems: Loading and pH-Dependent Release of Pilocarpine Micelles are good devices for use as controlled drug delivery systems because they exhibit the ability to protect the encapsulated substance from the routes of degradation until they reach the site of action. The present work assesses loading kinetics of a hydrophobic drug, pilocarpine, in polymeric micellar nanoparticles (NPs) and its pH-dependent release in hydrophilic environments. The trigger pH stimulus, pH 5.5, was the value encountered in damaged tissues in solid tumors. The new nanoparticles were prepared from an amphiphilic block copolymer, [(HEMA<sub>19%</sub>-DMA<sub>31%</sub>)-(FMA<sub>5%</sub>-DEA<sub>45%</sub>)]. For the present research, three systems were validated, two of them with cross-linked cores and the other without chemical stabilization. A comparison of their loading kinetics and release profiles is discussed, with the support of additional data obtained by scanning electron microscopy and dynamic light scattering. The drug was loaded into the NPs within the first minutes; the load was dependent on the degree of cross-linking. All of the systems experienced a boost in drug release at acidic pH, ranging from 50 to 80% within the first 48 h. NPs with the highest degree (20%) of core cross-linking delivered the highest percentage of drug at fixed times. The studied systems exhibited fine-tuned sustained release features, which may provide a continuous delivery of the drug at specific acidic locations, thereby diminishing side effects and increasing therapeutic rates. Hence, the studied NPs proved to behave as smart controlled drug delivery systems capable of responding to changes in pH. Drug delivery ; Dynamic light scattering ; Amphiphile ; Controlled release ; Nanoparticle ; Micelle ; Drug ; Kinetics ; Chemistry ; Pilocarpine ; Copolymer ; Chemical engineering ; Drug carrier ; Biophysics ; Materials science ; Nanotechnology ; Aqueous solution ; Organic chemistry ; Pharmacology ; Polymer Nanoparticle-Based Drug Delivery ; Advanced Polymer Synthesis and Characterization ; Hydrogels: synthesis, properties, applications
Authors: I. Voda | Gamall Makhloufi | Vadim Druta | Vasile Lozan | Sergiu Shova | П. Боурош | Victor Kravtsov | Christoph Janiak
Source: Inorganica Chimica Acta (article, 2018-06-21)
Field: Chemistry — Inorganic Chemistry

Mixed-ligand coordination compounds based on the rigid 4,4′-bis(1-imidazolyl)biphenyl and pyridinedicarboxylate ligands The mixed-ligand binuclear complexes [Co2(BIBP)(2,6-PDC)2(H2O)4] (1), [Ni2(BIBP)(2,6-PDC)2(H2O)4] (2), and the coordination polymers 1D-{[Zn(BIBP)(2,6-PDC)]·4.5H2O}n (3), 2D-[Ni2(BIBP)(2,5-PDC)2(H2O)4]n (4), and 3D-{[Ni2(BIBP)3(2,3-PDC)2]·3.75H2O}n (5) were synthesized in good yields, characterized by IR, thermogravimetry and single X-ray diffraction method (BIBP = 4,4′-bis(1-imidazolyl)biphenyl, 2,6-PDC = 2,6-pyridinedicarboxylate, 2,3-PDC = 2,3-pyridinedicarboxylate, 2,5-PDC = 2,5-pyridinedicarboxylate). Compounds 1 and 2 are binuclear complexes, compound 3 is a 1D polymer, 4 has a 2D laminated structure, and 5 represent a 3D framework. A common motif in the structures, independent of their dimensionality is the bridging action of the neutral BIBP ligand between two metal ions and a metal chelating coordination of the dianionic PDC ligand through the pyridine nitrogen atom and the carboxylate group in 2-position. The comparative single crystal X-ray structure investigations reveal the fine-tuning influence of the carboxylic group positions in the pyridinedicarboxylate (PDC) ligands and the metal nature on the final structure topology and dimensionality. Compounds 1 and 2 are isostructural and represent Co(II) and Ni(II) isomorphs, where the metal ions coordinate two water molecules and the 2,6-PDC ligand in ONO chelate mode, while the bidentate BIBP ligand link the metal ions into a dinuclear complex. In 3 the 2,6-PDC ligand coordinates to the zinc atom in the same ONO chelate mode and two bridging BIBP ligands give a coordination number of five and extend the structure to a 1D polymer with an enantiopure triple-stranded helix motif in a case of spontaneous resolution in the chiral tetragonal space group P4322. In 4 the 2,5-PDC ligand realises its chelate-bridging function and together with the bridging BIBP ligand form 2D layers with the Ni(II) atoms with hcb (honeycomb or 6,3) topology. In 5 the chelate-bridging 2,3-PDC and BIBP ligands form (4,4)-layers which are interlinked by additional BIBP pillars to a 3D network with two-fold interpenetration of symmetry-related networks. Chemistry ; Carboxylate ; Ligand (biochemistry) ; Stereochemistry ; Denticity ; Isostructural ; Biphenyl ; Crystallography ; Crystal structure ; Metal ; Chelation ; Oxime ; Metal ions in aqueous solution ; Bridging ligand ; Medicinal chemistry ; Inorganic chemistry ; Receptor ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Metal complexes synthesis and properties
Authors: Elena Gati | Ulrich Tutsch | Ammar Naji | Markus Garst | Sebastian Köhler | Harald Schubert | Takahiko Sasaki | Michael Lang
Source: Crystals (article, 2018-01-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effects of Disorder on the Pressure-Induced Mott Transition in κ-(BEDT-TTF)2Cu[N(CN)2]Cl We present a study of the influence of disorder on the Mott metal-insulator transition for the organic charge-transfer salt κ -(BEDT-TTF) 2 Cu[N(CN) 2 ]Cl. To this end, disorder was introduced into the system in a controlled way by exposing the single crystals to X-ray irradiation. The crystals were then fine-tuned across the Mott transition by the application of continuously controllable He-gas pressure at low temperatures. Measurements of the thermal expansion and resistance show that the first-order character of the Mott transition prevails for low irradiation doses achieved by irradiation times up to 100 h. For these crystals with a moderate degree of disorder, we find a first-order transition line which ends in a second-order critical endpoint, akin to the pristine crystals. Compared to the latter, however, we observe a significant reduction of both, the critical pressure p c and the critical temperature T c . This result is consistent with the theoretically-predicted formation of a soft Coulomb gap in the presence of strong correlations and small disorder. Furthermore, we demonstrate, similar to the observation for the pristine sample, that the Mott transition after 50 h of irradiation is accompanied by sizable lattice effects, the critical behavior of which can be well described by mean-field theory. Our results demonstrate that the character of the Mott transition remains essentially unchanged at a low disorder level. However, after an irradiation time of 150 h, no clear signatures of a discontinuous metal-insulator transition could be revealed anymore. These results suggest that, above a certain disorder level, the metal-insulator transition becomes a smeared first-order transition with some residual hysteresis. Mott transition ; Irradiation ; Thermal ; Transition (genetics) ; Coulomb ; Lattice (music) ; Transition temperature Organic and Molecular Conductors Research ; Magnetism in coordination complexes ; Thermal Expansion and Ionic Conductivity
Authors: Fabio Medeghini | Mike Hettich | Romain Rouxel | Silvio Domingos Silva Santos | Sylvain Hermelin | Etienne Pertreux | Abraao Cefas Torres Dias | Franck Legrand | Paolo Maioli | Aurélien Crut | F. Vallée | A. San Miguel | Natalia Del Fatti
Source: ACS Nano (article, 2018-10-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-Pressure Effect on the Optical Extinction of a Single Gold Nanoparticle When reducing the size of a material from bulk down to nanoscale, the enhanced surface-to-volume ratio and the presence of interfaces make the properties of nano-objects very sensitive not only to confinement effects but also to their local environment. In the optical domain, the latter dependence can be exploited to tune the plasmonic response of metal nanoparticles by controlling their surroundings, notably applying high pressures. To date, only a few optical absorption experiments have demonstrated this feasibility, on ensembles of metal nanoparticles in a diamond anvil cell. Here, we report a nontrivial combination between a spatial modulation spectroscopy microscope and an ultraflat diamond anvil cell, allowing us to quantitatively investigate the high-pressure optical extinction spectrum of an individual nano-object. A large tuning of the surface plasmon resonance of a gold nanobipyramid is experimentally demonstrated up to 10 GPa, in quantitative agreement with finite-element simulations and an analytical model disentangling the impact of metal and local environment dielectric modifications. High-pressure optical characterizations of single nanoparticles allow for the accurate investigation and modeling of size, strain, and environment effects on physical properties of nano-objects and also enable fine-tuned applications in nanocomposites, nanoelectromechanical systems, or nanosensing devices. Materials science ; Nanoparticle ; Plasmon ; Surface plasmon resonance ; Extinction (optical mineralogy) ; Nanotechnology ; Diamond anvil cell ; Dielectric ; Absorption (acoustics) ; Spectroscopy ; Optoelectronics ; Optics ; Diffraction ; Composite material Gold and Silver Nanoparticles Synthesis and Applications ; Nonlinear Optical Materials Studies ; Laser-Ablation Synthesis of Nanoparticles
Authors: Jingmin Gu | Lei Zhang | Xiaofeng Yuan | Ya-Guang Chen | Xiuzhu Gao | Dong Li
Source: Bioinorganic Chemistry and Applications (article, 2018-12-09)
Field: Materials Science — Materials Chemistry

Synthesis and Antibacterial Activity of Polyoxometalates with Different Structures A new inorganic-organic hybrid compound, [{Cu(phen)<sub>2</sub>}<sub>2</sub>(H<sub>4</sub>W<sub>12</sub>O<sub>40</sub>)], was synthesized, and its crystal structure was determined. The Keggin anion H<sub>4</sub>W<sub>12</sub>O<sub>40</sub> <sup>4-</sup> was grafted with two coordination units {Cu(phen)<sub>2</sub>}, forming an electrically neutral molecule. The antibacterial activity of several polyoxometalate compounds with different anionic structures including the new compound was studied. The results show that the compound <b>1</b> can inhibit the growth of <i>Enterococcus faecalis</i> FA2 strains and that antibacterial activity of the polyoxometalate compounds is dependent with component elements of POM but is less relative with the anion structures. Polyoxometalate ; Chemistry ; Enterococcus faecalis ; Antibacterial activity ; Molecule ; Ion ; Combinatorial chemistry ; Crystal structure ; Stereochemistry ; Crystallography ; Bacteria ; Organic chemistry ; Catalysis ; Biochemistry ; Escherichia coli Polyoxometalates: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Chemical Synthesis and Reactions
Authors: Imke A. B. Pijpers | Loai K. E. A. Abdelmohsen | Yifeng Xia | Shoupeng Cao | David Williams | Fenghua Meng | Jan C. M. van Hest | Zhiyuan Zhong
Source: Advanced Therapeutics (article, 2018-09-04)
Field: Materials Science — Biomaterials

Adaptive Polymersome and Micelle Morphologies in Anticancer Nanomedicine: From Design Rationale to Fabrication and Proof‐of‐Concept Studies Abstract Intrigued and inspired by the intricacy of natural architectures which display various morphologies, researchers seek to develop artificial counterparts in order to replicate, and thereby harness, their function for diverse applications. In particular, well‐defined nanoparticles with various morphologies are of great interest for biomedical research. The impact of morphologically discrete nanoparticles upon the development of nanomedicine is significant, gaining increasing attention for its potential to provide a new avenue for the development of future therapeutic technologies. This progress report discusses adaptive morphologies based on block copolymers as platforms for therapeutic and smart drug delivery applications, including design rationale and controlling the morphology of polymeric nanoparticles. The proof‐of‐concept studies on influence of shapes of nanoparticles on their anticancer effects in vitro and in vivo are addressed. Nanomedicine ; Polymersome ; Nanotechnology ; Drug delivery ; Nanoparticle ; Computer science ; Materials science ; Copolymer ; Amphiphile Nanoparticle-Based Drug Delivery ; Advanced Polymer Synthesis and Characterization ; Block Copolymer Self-Assembly