jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yun Yu | Yuanyuan Fan | Can Wang | Wei Yao | Qiuyan Liao | Qianqian Li | Zhen Li
Source: Materials Chemistry Frontiers (article, 2020-10-13)
Field: Materials Science — Materials Chemistry

Achieving enhanced ML or RTP performance: alkyl substituent effect on the fine-tuning of molecular packing By changing the substituted alkyl chain of PIth–C derivatives to well regulate the stacking angles of molecular dimers, and considering the efficient intermolecular interactions, their ML/RTP performance could be well tuned. Substituent ; Stacking ; Alkyl ; Intermolecular force ; Materials science ; Chemical engineering ; Crystallography ; Chemistry ; Organic chemistry ; Molecule Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Dendrimers and Hyperbranched Polymers
Authors: Sven M. Elbert | Michael Mastalerz
Source: Organic Materials (article, 2020-04-01)
Field: Materials Science — Materials Chemistry

Metal Salen- and Salphen-Containing Organic Polymers: Synthesis and Applications The properties of organic polymeric materials can be chemically fine-tuned by the implementation of functional groups or units within the backbone. Especially the inclusion of coordinated metal centers offers a nearly infinite toolbox to adjust properties and thus potential applications. In particular, salen and salphen complexes are widely known to be highly efficient homogenous catalysts. They are also used as luminescent materials and devices or as supramolecular building blocks. This review focusses on the class of salen- and salphen-containing organic polymers, from 1D to 3D. Besides the comparison of synthetic polymerization methods, properties and applications are discussed, with an emphasis on porous 2D and 3D polymeric metal salphens and salens for heterogeneous catalysis and gas sorption. Materials science ; Polymer ; Sorption ; Supramolecular chemistry ; Polymerization ; Catalysis ; Metal-organic framework ; Metal ; Toolbox ; Luminescence ; Chemical engineering ; Nanotechnology ; Polymer chemistry ; Organic chemistry ; Adsorption ; Chemistry ; Molecule ; Computer science ; Composite material Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Polymer Synthesis and Characterization
Authors: Gary J. Knox | Luke S. Hutchings‐Goetz | Colin M. Pearson | Thomas N. Snaddon
Source: Topics in Current Chemistry (review, 2020-01-16)
Field: Chemistry — Inorganic Chemistry

Tertiary Amine Lewis Base Catalysis in Combination with Transition Metal Catalysis Chemistry ; Enantioselective synthesis ; Catalysis ; Nucleophile ; Electrophile ; Heteroatom ; Lewis acids and bases ; Tertiary amine ; Transition metal ; Organic chemistry ; Combinatorial chemistry ; Amine gas treating ; Reactivity (psychology) ; Ring (chemistry) Asymmetric Hydrogenation and Catalysis ; Organoboron and organosilicon chemistry ; Asymmetric Synthesis and Catalysis
Authors: Prabhat Majumdar | Fazil Tharammal | Johannes Gierschner | Shinto Varghese
Source: ChemPhysChem (article, 2020-01-30)
Field: Materials Science — Materials Chemistry

Tuning Solid‐State Luminescence in Conjugated Organic Materials: Control of Excitonic and Excimeric Contributions through π Stacking and Halogen Bond Driven Self‐Assembly Two polymorphs with distinctly different fluorescence emission (green and yellow; G, Y) emanating from excitonic and excimeric contributions were prepared from solution as well as by using physical vapour transport. Based on crystal structure investigations, the vibrationally-resolved excitonic emission is found to originate from a β-Sheet arrangement (G), whereas a sandwich herringbone structure is responsible for the excimer emission (Y). The intermolecular interactions and energies were quantified to have a complete picture of the decisive factors that controls the self-assembly. Halogen-bond directed self-assembly was explored to fine-tune the intermolecular interactions through co-crystallization as well as a commercially viable liquid assisted grinding method. A smooth fluorescence shift from G to Y was achieved by co-assembly due to substantial differences in the π orbital overlap in the molecular packing. Our investigation provides a comprehensive understanding of the origin of excitonic and excimeric contributions of emission behaviour in conjunction with the molecular packing and π-π orbital overlap, and might provide a directive towards the engineering of fluorescent functional molecular materials. Intermolecular force ; Excimer ; Stacking ; Fluorescence ; Luminescence ; Chemical physics ; Exciton ; Intramolecular force ; Chemistry ; Excited state ; Crystal (programming language) ; Materials science ; Nanotechnology ; Molecule ; Optoelectronics ; Atomic physics ; Optics ; Stereochemistry ; Condensed matter physics Luminescence and Fluorescent Materials ; Perovskite Materials and Applications ; Organic and Molecular Conductors Research
Authors: M.R. Avhad | Valérie Flaud | Laurence Burel | Julie Cavailles | Tushar Sakpal | Leon Lefferts | Helena Kaper
Source: Carbon (article, 2020-08-02)
Field: Materials Science — Materials Chemistry

Porous carbon as catalyst support for CO oxidation: Impact of nitrogen doping Catalysis ; Carbon fibers ; Thermogravimetric analysis ; Materials science ; X-ray photoelectron spectroscopy ; Raman spectroscopy ; Chemical engineering ; Heteroatom ; Physisorption ; Pyrolysis ; Doping ; Inorganic chemistry ; Nanotechnology ; Chemistry ; Organic chemistry ; Composite material Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Advanced Photocatalysis Techniques
Authors: Leonhard H. Urner | Maiko Schulze | Yasmine B. Maier | Waldemar Hoffmann | Stephan Warnke | Idlir Liko | Kristin Folmert | Christian Manz | Carol V. Robinson | Rainer Haag | Kevin Pagel
Source: Chemical Science (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

A new azobenzene-based design strategy for detergents in membrane protein research Mass spectrometry enables the in-depth structural elucidation of membrane protein complexes, which is of great interest in structural biology and drug discovery. Recent breakthroughs in this field revealed the need for design rules that allow fine-tuning the properties of detergents in solution and gas phase. Desirable features include protein charge reduction, because it helps to preserve native features of protein complexes during transfer from solution into the vacuum of a mass spectrometer. Addressing this challenge, we here present the first systematic gas-phase study of azobenzene detergents. The utility of gas-phase techniques for monitoring light-driven changes of isomer ratios and molecular properties are investigated in detail. This leads to the first azobenzene detergent that enables the native mass spectrometry analysis of membrane proteins and whose charge-reducing properties can be tuned by irradiation with light. More broadly, the presented work outlines new avenues for the high-throughput characterization of supramolecular systems and opens a new design strategy for detergents in membrane protein research. Azobenzene ; Mass spectrometry ; Supramolecular chemistry ; Chemistry ; Membrane ; Rational design ; Nanotechnology ; Phase (matter) ; Materials science ; Combinatorial chemistry ; Chromatography ; Molecule ; Organic chemistry ; Biochemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Luminescence and Fluorescent Materials
Authors: Zhinan Mao | Xuewei Bi | Fan Ye | Xiong Shu | Lei Sun | Juan Guan | Robert O. Ritchie | Sujun Wu
Source: ACS Biomaterials Science & Engineering (article, 2020-06-26)
Field: Materials Science — Biomaterials

Controlled Cryogelation and Catalytic Cross-Linking Yields Highly Elastic and Robust Silk Fibroin Scaffolds Silk biomaterials with tunable mechanical properties and biological properties are of special importance for tissue engineering. Here, we fabricated silk fibroin (SF, from <i>Bombyx mori</i> silk) scaffolds from cryogelation under controlled temperature and catalytic cross-linking conditions. Structurally, the cryogelled scaffolds demonstrated a greater β-sheet content but significantly smaller β-sheet domains compared to that without chemical cross-linking and catalyst. Mechanically, the cryogelled scaffolds were softer and highly elastic under tension and compression. The 120% tensile elongation and >85% recoverable compressive strain were among the best properties reported for SF scaffolds. Cyclic compression tests proved the robustness of such scaffolds to resist fatigue. The mechanical properties, as well as the degradation rate of the scaffolds, can be fine-tuned by varying the concentrations of the catalyst and the cross-linker. For biological responses, <i>in vitro</i> rat bone mesenchymal stem cell (rBMSC) culture studies demonstrated that cryogelled SF scaffolds supported better cell attachment and proliferation than the routine freeze-thawed scaffolds. The <i>in vivo</i> subcutaneous implantation results showed excellent histocompatibility and tissue ingrowth for the cryogelled SF scaffolds. This straightforward approach of enhanced elasticity of SF scaffolds and fine-tunability in mechanical performances, suggests a promising strategy to develop novel SF biomaterials for soft tissue engineering and regenerative medicine. Fibroin ; Materials science ; SILK ; Tissue engineering ; Biomedical engineering ; Elongation ; Mesenchymal stem cell ; Composite material ; Ultimate tensile strength Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials
Authors: Tu Lyu | Quanxin Yang | Fanchen Meng | Jian He | Allen Benton | Charles Chronister | Zhenming Li | Guiying Xu
Source: Chemical Engineering Journal (article, 2020-09-20)
Field: Materials Science — Materials Chemistry

Enhancing thermoelectric performance of Sn1-Sb2/3Te via synergistic charge balanced compensation doping Thermoelectric effect ; Dopant ; Materials science ; Semiconductor ; Doping ; Band gap ; Charge carrier ; Seebeck coefficient ; Context (archaeology) ; Thermoelectric materials ; Phonon ; Condensed matter physics ; Vacancy defect ; Optoelectronics ; Analytical Chemistry (journal) ; Thermodynamics ; Chemistry ; Physics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Thermal properties of materials
Authors: Patricia López‐García | Aline D. de Araujo | Ana E. Bergues‐Pupo | Isabell Tunn | David P. Fairlie | Kerstin G. Blank
Source: Angewandte Chemie International Edition (article, 2020-09-17)
Field: Materials Science — Biomaterials

Fortified Coiled Coils: Enhancing Mechanical Stability with Lactam or Metal Staples Coiled coils (CCs) are powerful supramolecular building blocks for biomimetic materials, increasingly used for their mechanical properties. Here, we introduce helix-inducing macrocyclic constraints, so-called staples, to tune thermodynamic and mechanical stability of CCs. We show that thermodynamic stabilization of CCs against helix uncoiling primarily depends on the number of staples, whereas staple positioning controls CC mechanical stability. Inserting a covalent lactam staple at one key force application point significantly increases the barrier to force-induced CC dissociation and reduces structural deformity. A reversible His-Ni<sup>2+</sup> -His metal staple also increases CC stability, but ruptures upon mechanical loading to allow helix uncoiling. Staple type, position and number are key design parameters in using helical macrocyclic templates for fine-tuning CC properties in emerging biomaterials. Supramolecular chemistry ; Chemical stability ; Dissociation (chemistry) ; Chemistry ; Covalent bond ; Structural stability ; Nanotechnology ; Materials science ; Molecule ; Structural engineering ; Engineering ; Organic chemistry Supramolecular Self-Assembly in Materials ; Silk-based biomaterials and applications ; Advanced biosensing and bioanalysis techniques
Authors: Axel Straube | Peter Coburger | Luis Dütsch | Evamarie Hey‐Hawkins
Source: Chemical Science (article, 2020-01-01)
Field: Chemistry — Organic Chemistry

Triple the fun: tris(ferrocenyl)arene-based gold(<scp>i</scp>) complexes for redox-switchable catalysis The modular syntheses of <i>C</i> <sub>3</sub>-symmetric tris(ferrocenyl)arene-based tris-phosphanes and their homotrinuclear gold(i) complexes are reported. Choosing the arene core allows fine-tuning of the exact oxidation potentials and thus tailoring of the electrochemical response. The tris[chloridogold(i)] complexes were investigated in the catalytic ring-closing isomerisation of <i>N</i>-(2-propyn-1-yl)benzamide, showing cooperative behaviour <i>vs.</i> a mononuclear chloridogold(i) complex. Adding one, two, or three equivalents of 1,1'-diacetylferrocenium[tetrakis(perfluoro-<i>tert</i>-butoxy)aluminate] as an oxidant during the catalytic reaction (<i>in situ</i>) resulted in a distinct, stepwise influence on the resulting catalytic rates. Isolation of the oxidised species is possible, and using them as (pre-)catalysts (<i>ex situ</i> oxidation) confirmed the activity trend. Proving the intactness of the P-Au-Cl motif during oxidation, the tri-oxidised benzene-based complex has been structurally characterised. Tris ; Redox ; Chemistry ; Isomerization ; Catalysis ; Medicinal chemistry ; Oxidation state ; Stereochemistry ; Photochemistry ; Organic chemistry Catalytic Alkyne Reactions ; Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods
Authors: Arup Sarkar | Gopalan Rajaraman
Source: Chemical Science (article, 2020-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Modulating magnetic anisotropy in Ln( <scp>iii</scp> ) single-ion magnets using an external electric field Single-molecule magnets have potential uses in several nanotechnology applications, including high-density information storage devices, the realisation of which lies in enhancing the barrier height for magnetisation reversal (<i>U</i> <sub>eff</sub>). However, Ln(iii) single-ion magnets (SIMs) that have been reported recently reveal that the maximum value of <i>U</i> <sub>eff</sub> values that can be obtained by modulating the ligand fields has already been achieved. Here, we have explored, using a combination of DFT and <i>ab initio</i> CASSCF calculations, a unique way to enhance the magnetisation reversal barrier using an oriented external electric field in three well-known Ln(iii) single-ion magnets: [Dy(Py)<sub>5</sub>(O <sup><i>t</i></sup> Bu)<sub>2</sub>]<sup>+</sup> (<b>1</b>), [Er{N(SiMe<sub>3</sub>)<sub>2</sub>}<sub>3</sub>Cl]<sup>-</sup> (<b>2</b>) and [Dy(Cp<sup>Me3</sup>)Cl] (<b>3</b>). Our study reveals that, for apt molecules, if the appropriate direction and values of the electric fields are chosen, the barrier height can be enhanced by twice that of the limit set by the ligand field. The application of an electric field along the equatorial direction was found to be suitable for oblate shaped Dy(iii) complexes and an electric field along the axial direction was found to enhance the barrier height for a prolate Er(iii) complex. For complexes <b>2</b> and <b>3</b>, the external electric field was able to magnify the barrier height to 2-3 times that of the original complexes. However, a moderate enhancement was noticed after application of the external electric field in the case of complex <b>1</b>. This novel non-chemical fine-tuning approach to modulate magnetic anisotropy is expected to yield a new generation of SIMs. Electric field ; Magnet ; Anisotropy ; Magnetic field ; Field (mathematics) ; Ion ; Condensed matter physics ; Magnetic anisotropy ; Physics ; Materials science ; Engineering physics ; Magnetization ; Quantum mechanics ; Mathematics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications
Authors: Sílvia Moreno | Brigitte Voit | Jens Gaitzsch
Source: Colloid & Polymer Science (article, 2020-06-24)
Field: Chemistry — Organic Chemistry

The chemistry of cross-linked polymeric vesicles and their functionalization towards biocatalytic nanoreactors Abstract Self-assembly of amphiphilic block copolymers into polymersomes continues to be a hot topic in modern research on biomimetics. Their well-known and valued mechanical strength can be increased even further if they are cross-linked. These additional bonds prevent a collapse or disassembly of the polymersomes and open the way towards smart nanoreactors. A variety of chemistries have been applied to obtain the desired cross-linked polymersomes, and therefore, the chemical approaches performed over time will be highlighted in this mini-review. Due to the large number of studies, a selected set of photo-cross-linked and pH-sensitive polymersomes will be specifically highlighted. This system has proven to be a very potent candidate for the formation of nanoreactors and drug delivery systems, and even for the formation of functional multicompartment cell mimics. Polymersome ; Nanoreactor ; Amphiphile ; Nanotechnology ; Surface modification ; Chemistry ; Biomimetics ; Drug delivery ; Copolymer ; Biomimetic materials ; Polymer science ; Materials science ; Organic chemistry ; Nanoparticle ; Polymer Advanced Polymer Synthesis and Characterization ; Polymer Surface Interaction Studies ; Supramolecular Chemistry and Complexes
Authors: Farid Kameche | Wajdi Heni | Siham Telitel | Dandan Ge | Loı̈c Vidal | Frédéric Dumur | Didier Gigmès | Jacques Lalevée | Sylvie Marguet | Ludovic Douillard | Céline Fiorini‐Debuisschert | Renaud Bachelot | Olivier Soppera
Source: Materials Today (article, 2020-06-17)
Field: Chemistry — Organic Chemistry

Plasmon-triggered living photopolymerization for elaboration of hybrid polymer/metal nanoparticles Photopolymer ; Materials science ; Nanostructure ; Polymer ; Surface plasmon resonance ; Polymerization ; Nanotechnology ; Atom-transfer radical-polymerization ; Nanoparticle ; Localized surface plasmon ; Nanoscopic scale ; Surface plasmon ; Plasmon ; Monomer ; Optoelectronics ; Composite material Photopolymerization techniques and applications ; Advanced Polymer Synthesis and Characterization ; Photochromic and Fluorescence Chemistry
Authors: Jazmín Torres | Namdev Dhas | Marcela R. Longhi | Mónica Cristina García
Source: Frontiers in Pharmacology (review, 2020-11-30)
Field: Materials Science — Biomaterials

Overcoming Biological Barriers With Block Copolymers-Based Self-Assembled Nanocarriers. Recent Advances in Delivery of Anticancer Therapeutics Cancer is one of the most common life-threatening illness and it is the world's second largest cause of death. Chemotherapeutic anticancer drugs have many disadvantages, which led to the need to develop novel strategies to overcome these shortcomings. Moreover, tumors are heterogenous in nature and there are various biological barriers that assist in treatment reisistance. In this sense, nanotechnology has provided new strategies for delivery of anticancer therapeutics. Recently, delivery platforms for overcoming biological barriers raised by tumor cells and tumor-bearing hosts have been reported. Among them, amphiphilic block copolymers (ABC)-based self-assembled nanocarriers have attracted researchers worldwide owing to their unique properties. In this work, we addressed different biological barriers for effective cancer treatment along with several strategies to overcome them by using ABC-based self-assembled nanostructures, with special emphasis in those that have the ability to act as responsive nanocarriers to internal or external environmental clues to trigger release of the payload. These nanocarriers have shown promising properties to revolutionize cancer treatment and diagnosis, but there are still challenges for their successful translation to clinical applications. Nanocarriers ; Nanotechnology ; Drug delivery ; Cancer ; Medicine ; Materials science Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Jian Yang | Hao Jiang | Nicolas Desbois | Guoliang Zhu | Claude P. Gros | Yuanyuan Fang | Frédéric Bolze | Shifa Wang | Haijun Xu
Source: Dyes and Pigments (article, 2020-01-07)
Field: Materials Science — Materials Chemistry

Synthesis, spectroscopic characterization, one and two-photon absorption properties, and electrochemistry of truxene π-expanded BODIPYs dyes Photochemistry ; Chemistry ; Knoevenagel condensation ; Cyclic voltammetry ; Absorption (acoustics) ; BODIPY ; Fluorescence ; Spectroscopy ; Absorption spectroscopy ; Fluorescence spectroscopy ; Methylene ; Electrochemistry ; Excited state ; Physical chemistry ; Materials science ; Organic chemistry Luminescence and Fluorescent Materials ; Porphyrin and Phthalocyanine Chemistry ; Nonlinear Optical Materials Studies
Authors: Aleksandra Liszka | Regina Schimpf | Krupskaya Ivannova Cartuche Zaruma | Annika Buhr | Thorsten Seidel | Stefan Walter | Johannes Knuesting | Anna Dreyer | Karl‐Josef Dietz | Renate Scheibe | Jennifer Selinski
Source: Biochemical Journal (article, 2020-09-08)
Field: Materials Science — Materials Chemistry

Three cytosolic NAD-malate dehydrogenase isoforms of <i>Arabidopsis thaliana</i>: on the crossroad between energy fluxes and redox signaling In yeast and animal cells, mitochondrial disturbances resulting from imbalances in the respiratory chain require malate dehydrogenase (MDH) activities for re-directing fluxes of reducing equivalents. In plants, in addition to mitochondria, plastids use malate valves to counterbalance and maintain redox-homeostasis. Arabidopsis expresses three cytosolic MDH isoforms, namely cyMDH1, cyMDH2, and cyMDH3, the latter possessing an N-terminal extension carrying a unique cysteine residue C2. In this study, redox-effects on activity and structure of all three cyMDH isoforms were analyzed in vitro. cyMDH1 and cyMDH2 were reversibly inactivated by diamide treatment, accompanied by dimerization via disulfide-bridge formation. In contrast, cyMDH3 forms dimers and higher oligomers upon oxidation, but its low specific activity is redox-independent. In the presence of glutathione, cyMDH1 and cyMDH2 are protected from dimerization and inactivation. In contrast, cyMDH3 still dimerizes but does not form oligomers any longer. From analyses of single and double cysteine mutants and structural modeling of cyMDH3, we conclude that the presence of C2 and C336 allows for multiple cross-links in the higher molecular mass complexes comprising disulfides within the dimer as well as between monomers of two different dimers. Furthermore, nuclear localization of cyMDH isoforms was significantly increased under oxidizing conditions in isolated Arabidopsis protoplasts, in particular of isoform cyMDH3. The unique cyMDH3 C2-C2-linked dimer is, therefore, a good candidate as a redox-sensor taking over moonlighting functions upon disturbances of energy metabolism, as shown previously for the glycolytic enzyme glyceraldehyde 3-phosphate dehydrogenase (GAPDH) where oxidative modification of the sensitive catalytic cysteine residues induces nuclear translocation. Biochemistry ; Arabidopsis ; Cysteine ; Malate dehydrogenase ; Cytosol ; Dehydrogenase ; NAD+ kinase ; Arabidopsis thaliana ; Oxidative phosphorylation ; Mitochondrion ; Redox ; Respiratory chain ; Chemistry ; Gene isoform ; Glyceraldehyde 3-phosphate dehydrogenase ; Biology ; Enzyme ; Mutant ; Gene Enzyme Structure and Function ; Photosynthetic Processes and Mechanisms ; Mitochondrial Function and Pathology