jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kengo Oka | Tom Ichibha | Daichi Kato | Yasuto Noda | Yusuke Tominaga | Kosei Yamada | Mitsunobu Iwasaki | Naoki Noma | Kenta Hongo | Ryo Maezono | Fernando A. Reboredo
Source: Dalton Transactions (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

Anionic ordering in Pb<sub>2</sub>Ti<sub>4</sub>O<sub>9</sub>F<sub>2</sub> revisited by nuclear magnetic resonance and density functional theory A combination of <sup>19</sup>F magic angle spinning (MAS) nuclear magnetic resonance (NMR) and density functional theory (DFT) were used to study the ordering of F atoms in Pb<sub>2</sub>Ti<sub>4</sub>O<sub>9</sub>F<sub>2</sub>. This analysis revealed that F atoms predominantly occupy two of the six available inequivalent sites in a ratio of 73 : 27. DFT-based calculations explained the preference of F occupation on these sites and quantitatively reproduced the experimental occupation ratio, independent of the choice of functional. We concluded that the Pb atom's 6s<sup>2</sup> lone pair may play a role (∼0.1 eV per f.u.) in determining the majority and minority F occupation sites with partial density of states and crystal orbital Hamiltonian population analyses applied to the DFT wave functions. Density functional theory ; Magic angle spinning ; Materials science ; Resonance (particle physics) ; Nuclear magnetic resonance ; Nuclear magnetic resonance spectroscopy ; Chemistry ; Condensed matter physics ; Crystallography ; Atomic physics ; Physics ; Computational chemistry Inorganic Fluorides and Related Compounds ; Crystal Structures and Properties ; Solid-state spectroscopy and crystallography
Authors: Agnė Zdaniauskienė | Martynas Talaikis | Tatjana Charkova | Rita Sadzevičienė | Linas Labanauskas | Gediminas Niaura
Source: Molecules (article, 2022-10-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electrochemical Shell-Isolated Nanoparticle-Enhanced Raman Spectroscopy of Imidazole Ring Functionalized Monolayer on Smooth Gold Electrode The imidazole ring (Im) of histidine side chains plays a unique role in the function of proteins through covalent bonding with metal ions and hydrogen bonding interactions with adjusted biomolecules and water. At biological interfaces, these interactions are modified because of the presence of an electric field. Self-assembled monolayers (SAMs) with the functional Im group mimic the histidine side chain at electrified interfaces. In this study, we applied in-situ shell-isolated nanoparticle-enhanced Raman spectroscopy (SHINERS) to probe the structure and hydrogen bonding of Im-functionalized SAM on smooth Au at the electrochemical interface. The self-assembly of molecules on the Au induced the proton shift from N1 atom (Tautomer-I), which is the dominant form of Im in the bulk sample, to N3 atom (Tautomer-II). The impact of electrode potential on the hydrogen bonding interaction strength of the Im ring was identified by SHINERS. Temperature-Raman measurements and density functional theory (DFT) analysis revealed the spectral marker for Im ring packing (mode near 1496-1480 cm<sup>-1</sup>) that allowed us to associate the confined and strongly hydrogen bonded interfacial Im groups with electrode polarization at -0.8 V. Reflection adsorption IR (RAIR) spectra of SAMs with and without Im revealed that the bulky ring prevented the formation of a strongly hydrogen bonded amide group network. Raman spectroscopy ; Chemistry ; Monolayer ; Hydrogen bond ; Covalent bond ; Molecule ; Crystallography ; Electrochemistry ; Electrode ; Physical chemistry ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Molecular Junctions and Nanostructures ; Advanced biosensing and bioanalysis techniques
Authors: Anthony Maus | Daniel J. Figdore | Dragana Milosevic | Alicia Algeciras‐Schimnich | Joshua A. Bornhorst
Source: Clinical Proteomics (article, 2022-11-15)
Field: Chemistry — Spectroscopy

Comparison of intact protein and digested peptide techniques for high throughput proteotyping of ApoE With current MS technology clinical laboratories appear to be better served to utilize trypsin digest sample preparation and LC-MS/MS as opposed to high-resolution LC-MS intact protein analysis techniques for evaluation of ApoE proteotype. Peptide analysis methods are capable of producing accurate results with high throughput and minimal cost. Chromatography ; Proteomics ; Mass spectrometry ; Chemistry ; Tandem mass spectrometry ; Apolipoprotein E ; Trypsin ; Peptide ; Liquid chromatography–mass spectrometry ; Sanger sequencing ; Molecular biology ; DNA sequencing ; Biology ; Biochemistry ; Medicine ; DNA ; Gene ; Enzyme Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Alzheimer's disease research and treatments
Authors: Qin‐Long Hong | Guoxiang Zhao | Junqiang Chen | Shumei Chen | Hai‐Xia Zhang | Jian Zhang
Source: Inorganic Chemistry (article, 2022-12-22)
Field: Chemistry — Inorganic Chemistry

Fine-Tuning Tridentate Ligands for the Construction of Nanotube-Based Boron Imidazolate Frameworks with High Chemical Stability Two unusual nanotube-based boron imidazolate frameworks (BIF-134 and BIF-135) were synthesized by a dual-ligand synthetic strategy under solvothermal conditions. In the structure of BIF-134 ([Co(BH(2-mim)<sub>3</sub>)(BTC)<sub>1/3</sub>](HBH(2-mim)<sub>3</sub>)<sub>1/3</sub>(NMA); 2-mim = 2-methylimidazole, NMA = <i>N</i>-methylacetamide, and BTC = 1,3,5-benzene tricarboxylate), one part of boron imidazolate ligands participate in the structural skeleton coordination, while another part of boron imidazolate ligands act as guest molecules that are located between adjacent nanotubes, which enhance the stability of the framework by the host-guest interaction and the pore space partition effects. It was found to be highly stable in air, water, organic solvents, and a wide pH range (pH 0-12). However, in the structure of BIF-135 ([Zn(BH(2-mim)<sub>3</sub>)(CHTC)<sub>1/3</sub>]; CHTC = 1,3,5-cyclohexanetricarboxylate), all boron imidazolate ligands participate in the structural skeleton coordination; there is no boron imidazolate guest molecule in the pores. The topology of BIF-135 is similar to that of BIF-134 by replacing BTC with CHTC and replacing Co with Zn. Furthermore, the obtained BIFs exhibited third-order nonlinear optical properties and potential optical limiting applications demonstrated by reverse saturable absorption. Chemistry ; Imidazolate ; Boron ; Zeolitic imidazolate framework ; Chemical stability ; Stability (learning theory) ; Nanotube ; Combinatorial chemistry ; Nanotechnology ; Inorganic chemistry ; Chemical engineering ; Metal-organic framework ; Organic chemistry ; Adsorption ; Carbon nanotube Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; MXene and MAX Phase Materials
Authors: Menglu Cai | Xiaozhong Wang | Yiming Mo | Yingqi Chen | Liyan Dai
Source: Microporous and Mesoporous Materials (article, 2022-01-29)
Field: Chemistry — Inorganic Chemistry

Promotional synergistic effect of fine-tuned mordenite: Overcoming the selectivity limitations of naphthalene alkylation with tert-butyl alcohol Alkylation ; Selectivity ; Chemistry ; Naphthalene ; Mordenite ; Catalysis ; Zeolite ; Solvent ; Alcohol ; Butanol ; Organic chemistry ; Citric acid ; Nuclear chemistry ; Ethanol Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Catalysis for Biomass Conversion
Authors: Harpreet Kour | Alpa Sharma | Jaspreet Kour | Mukhtar Ahmed | Sanghapal D. Sawant
Source: European Journal of Organic Chemistry (article, 2022-12-05)
Field: Chemistry — Organic Chemistry

Green Approach for N−H Functionalization of Sulfoximines: An Access to Sulfoximinated‐Oxime Conjugates Abstract A simple, metal‐free, and green approach has been established for N−H functionalization of sulfoximines under mild reaction conditions to offer sulfoximinated‐oxime conjugates. The reaction works well in EtOH at room temperature and proceeds smoothly without using any base or expensive ligands. This protocol has been applied on various aryl‐, heteroaryl‐ sulfoximines as well as on variety of chloro‐oximes. Both the substrates tolerated a wide range of functional groups, resulting in good to excellent yields. It can serve as a directing group in organic synthesis, as a precursor or building block, demonstrating the product's applicability and importance in the field. The applications of the protocol have been demonstrated in the sulfoximination of some natural products. This strategy could be useful in drug discovery or medicinal chemistry for fine‐tuning the physicochemical properties of natural product scaffolds or lead candidates. Chemistry ; Oxime ; Combinatorial chemistry ; Natural product ; Surface modification ; Aryl ; Conjugate ; Functional group ; Organic chemistry ; Polymer Synthesis and Catalytic Reactions ; Catalytic C–H Functionalization Methods ; Sulfur-Based Synthesis Techniques
Authors: Raghavender Medishetty | Akansha Ekka | Caroline Evania Mulijanto | Rika Tandiana | Jagadese J. Vittal
Source: CrystEngComm (article, 2022-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Isostructurality in amino molecular salts of two dicarboxylic acids driven by noncovalent synthons Isostructurality was investigated for the molecular salts of two carboxylates. The luminescence properties of the solid solutions of 4apy salts of these carboxylates indicate that this property can be used to fine tune the physical properties. Synthon ; Chemistry ; Luminescence ; Non-covalent interactions ; Amino acid ; Organic chemistry ; Combinatorial chemistry ; Molecule ; Materials science ; Biochemistry ; Hydrogen bond Crystallography and molecular interactions ; Organic and Molecular Conductors Research ; Inorganic Fluorides and Related Compounds
Authors: Xiangrui Zheng | James Winterburn
Source: Chemical Engineering Journal (article, 2022-03-02)
Field: Materials Science — Biomaterials

Determination of substrate addition order strategy for bespoke Polyhydroxyalkanoates production: A molecular modeling based approach Polyhydroxyalkanoates ; Cupriavidus necator ; Biopolymer ; Monomer ; Substrate (aquarium) ; Chemistry ; Bespoke ; Reactivity (psychology) ; Polymerization ; Chemical engineering ; Biomass (ecology) ; Copolymer ; Polyester ; Materials science ; Organic chemistry ; Polymer ; Bacteria biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Electrospun Nanofibers in Biomedical Applications
Authors: Mirko Maturi | Chiara Spanu | Andrea Baschieri | Mauro Comes Franchini | Erica Locatelli | Letizia Sambri
Source: Biomolecules (article, 2022-08-23)
Field: Materials Science — Biomaterials

Iridium-Functionalized Cellulose Microcrystals as a Novel Luminescent Biomaterial for Biocomposites Microcrystalline cellulose (MCC) is an emerging material with outstanding properties in many scientific and industrial fields, in particular as an additive in composite materials. Its surface modification allows for the fine-tuning of its properties and the exploitation of these materials in a plethora of applications. In this paper, we present the covalent linkage of a luminescent Ir-complex onto the surface of MCC, representing the first incorporation of an organometallic luminescent probe in this biomaterial. This goal has been achieved with an easy and sustainable procedure, which employs a Bronsted-acid ionic liquid as a catalyst for the esterification reaction of -OH cellulose surface groups. The obtained luminescent cellulose microcrystals display high and stable emissions with the incorporation of only a small amount of iridium (III). Incorporation of MCC-Ir in dry and wet matrices, such as films and gels, has been also demonstrated, showing the maintenance of the luminescent properties even in possible final manufacturers. Iridium ; Biomaterial ; Cellulose ; Luminescence ; Microcrystalline cellulose ; Materials science ; Microcrystalline ; Chemical engineering ; Ionic liquid ; Covalent bond ; Surface modification ; Ionic bonding ; Nanocellulose ; Catalysis ; Polymer chemistry ; Nanotechnology ; Organic chemistry ; Chemistry ; Crystallography Advanced Cellulose Research Studies ; Catalytic Cross-Coupling Reactions ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Han–Wen Zheng | Dong-Dong Yang | Qiong-Fang Liang | Xiang‐Jun Zheng
Source: New Journal of Chemistry (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Acetonitrile-induced structure fine-tuning of a trinuclear zinc complex showing multistimuli responsive luminescence A trinuclear zinc complex (1) exhibits mechanochromic and acidochromic luminescence properties with five-color switching. The structure of complex 2 shows that the acetonitrile molecules induce fine-tuning of the structures compared with 1. Chemistry ; Acetonitrile ; Luminescence ; Zinc ; Molecule ; Photochemistry ; Organic chemistry ; Optoelectronics Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes
Authors: Elena Mileva | Anna Y. Gyurova | Ljubomir Nikolov
Source: Current Opinion in Colloid & Interface Science (article, 2022-06-27)
Field: Materials Science — Biomaterials

Self-assembly of four-antennary oligoglycines in aqueous media: Fine-tuning and applications Aqueous medium ; Self-assembly ; Aqueous solution ; Nanotechnology ; Materials science ; Chemistry ; Chemical engineering ; Organic chemistry ; Engineering Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Christian Geibel | Markus Krämer | Michael Lämmerhofer
Source: Journal of Chromatography A (article, 2022-05-13)
Field: Chemistry — Spectroscopy

Study of microheterogeneity of silatrane-based silica surface bonding chemistry and its optimization for the synthesis of chiral stationary phases for enantioselective liquid chromatography Chemistry ; Siloxane ; Silane ; Methyltrimethoxysilane ; Ternary operation ; Hydrosilylation ; Organic chemistry ; Enantioselective synthesis ; Surface modification ; Chemical engineering ; Polymer chemistry ; Polymer ; Catalysis ; Physical chemistry Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Molecular spectroscopy and chirality
Authors: Antonio J. Martínez‐Galera | Haojie Guo | Mariano D. Jiménez‐Sánchez | Stefano Franchi | Kevin C. Prince | José M. Gómez‐Rodríguez
Source: Nano Research (article, 2022-06-14)
Field: Materials Science — Materials Chemistry

There is life after coking for Ir nanocatalyst superlattices Abstract Achieving superior performance of nanoparticle systems is one of the biggest challenges in catalysis. Two major phenomena, occurring during the reactions, hinder the development of the full potential of nanoparticle catalysts: sintering and contamination with carbon containing species, sometimes called coking. Here, we demonstrate that Ir nanocrystals, arranged into periodic networks on hexagonal boron nitride (h-BN) supports, can be restored without sintering after contamination by persistent carbon. This restoration yields the complete removal of carbon from the nanocrystals, which keep their crystalline structure, allowing operation without degradation. These findings, together with the possibility of fine tuning the nanocrystals size, confer this nanoparticle system a great potential as a testbed to extract key information about catalysis-mediated oxidation reactions. For the case of the CO oxidation by O 2 , reaction of interest in environmental science and green energy production, the existence of chemical processes not observed before in other nanoparticle systems is demonstrated. Catalysis ; Sintering ; Nanoparticle ; Nanocrystal ; Materials science ; Hexagonal boron nitride ; Carbon fibers ; Nanotechnology ; Degradation (telecommunications) ; Boron nitride ; Chemical engineering ; Superlattice ; Chemistry ; Graphene ; Metallurgy ; Organic chemistry ; Computer science Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Electrocatalysts for Energy Conversion
Authors: D.A. Lokteva | Yuriy N. Kononevich | Maxim N. Temnikov | P.A. Nezhnyy | Eleonora E. Kim | Д. А. Ханин | Galina G. Nikiforova | Aziz M. Muzafarov
Source: Polymer (article, 2022-08-04)
Field: Materials Science — Materials Chemistry

New cross-linked polysiloxanes prepared by UV-induced thiol-ene click-reaction Materials science ; Polymer ; Thermogravimetric analysis ; Thermal stability ; Polymer chemistry ; Ultimate tensile strength ; Tensile testing ; Contact angle ; Composite material ; Microstructure ; Scanning electron microscope ; Glass transition ; Click chemistry ; Chemical engineering Silicone and Siloxane Chemistry ; biodegradable polymer synthesis and properties ; Synthesis and properties of polymers
Authors: Jie Jian | Roel Hammink | Paul Tinnemans | F. Matthias Bickelhaupt | Christine J. McKenzie | Jordi Poater | Jasmin Mecinović
Source: The Journal of Organic Chemistry (article, 2022-04-26)
Field: Chemistry — Organic Chemistry

Probing Noncovalent Interactions in [3,3]Metaparacyclophanes Arene-arene interactions are fundamentally important in molecular recognition. To precisely probe arene-arene interactions in cyclophanes, we designed and synthesized (2,6-phenol)paracyclophanes and (2,6-aniline)paracyclophanes that possess two aromatic rings in close proximity. Fine-tuning the aromatic character of one aromatic ring by fluorine substituents enables investigations on the intramolecular interactions between the electron-rich phenol and aniline with tetra-H- and tetra-F-substituted benzene. p<i>K</i><sub>a</sub> measurements revealed that the tetra-F-template increases the acidity of the phenol (Δp<i>K</i><sub>a</sub> = 0.55). X-ray crystallography and computational analyses demonstrated that all [3,3]metaparacyclophanes adopt cofacial parallel conformations, implying the presence of π-π stacking interactions. Advanced quantum chemical analyses furthermore revealed that both electrostatic interactions and orbital interactions provide the key contribution to the structure and stability of [3,3]metaparacyclophanes. Aromaticity ; Stacking ; Aniline ; Chemistry ; Intramolecular force ; Non-covalent interactions ; Benzene ; Phenol ; Ring (chemistry) ; Computational chemistry ; Molecular orbital ; Cyclophane ; Crystallography ; Molecule ; Stereochemistry ; Crystal structure ; Organic chemistry ; Hydrogen bond Synthesis and Properties of Aromatic Compounds ; DNA and Nucleic Acid Chemistry ; Supramolecular Chemistry and Complexes
Authors: Yu. G. Pogorelov | В. М. Локтев
Source: Physical review. B./Physical review. B (article, 2022-12-05)
Field: Materials Science — Materials Chemistry

Impurity effects on Dirac modes in graphene armchair nanoribbons The authors explore in detail impurity effects on arm-chair graphene nanoribbons. While limited to the framework of the Anderson hybrid model of impurity perturbations, the study reveals the possibility for Mott localization and for opening of a mobility gap under appropriate fine-tuning of the impurity energy level, its hybridization with the Dirac modes of the host material, and the impurity concentration. Special attention is dedicated to the interplay of disorder with the spin splitting of the energy spectrum of the host, caused by the Rashba spin-orbit interaction. The approach can be extended to account for further relevant effects such as electron-electron Hubbard correlations, spin-ordering effects, phonon and magnon quasiparticles, etc. Impurity ; Condensed matter physics ; Graphene ; Anderson impurity model ; Dirac (video compression format) ; Phase (matter) ; Materials science ; Physics ; Quantum mechanics Graphene research and applications ; Topological Materials and Phenomena ; Quantum and electron transport phenomena
Authors: Nicolò Mauro | Gaetano Giammona | Elisabetta Ranucci | Paolo Ferruti
Source: Materials (article, 2022-10-18)
Field: Materials Science — Biomaterials

Synthesis of Biocompatible and Biodegradable Polyamidoamines Microgels via a Simple and Reliable Statistical Approach Polyamidoamines (PAAs) are biocompatible and biodegradable polymers with a huge potential as biomaterials for pharmaceutical applications. They are obtained by the step-wise aza-Michael polyaddition of bifunctional or multifunctional amines with bisacrylamides in water. To the best of our knowledge, no synthetic protocols leading to hyperbranched PAAs as well as PAA microgels have been published so far. To fill this gap, a statistical approach was established in this work to fine-tune the aza-Michael polyaddition stoichiometry when a multifunctional co-monomer (b<sub>f</sub>) is added to a mixture of bifunctional monomers with complementary functions (a<sub>2</sub> + b<sub>2</sub>), possibly even in presence of a monofunctional co-monomer (b<sub>1</sub>), for obtaining either microgels or hyperbranched polymers by a one-pot reaction. For this purpose, two new equations, obtained by reworking the classic Flory-Stockmayer equations, were successfully applied to the synthesis of different model systems, obtaining biocompatible microgels with tunable size distribution (200-500 nm) and properly designed end-chains in a simple and straightforward way. The same mathematical approach allowed us to empirically evaluate the actual number of active reactive functions of the co-monomers. A number of selected systems, being evaluated for their cytotoxicity in vitro, proved highly cytocompatible and, therefore, endowed with great potential for pharmaceutical and medical applications. Biocompatible material ; Simple (philosophy) ; Materials science ; Nanotechnology ; Biomedical engineering ; Engineering biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Synthesis and properties of polymers
Authors: Nandha Kumar | Yonghyuk Lee | Giyeok Lee | Sangseob Lee | Taehun Lee | Su‐Hyun Yoo | Catherine Stampfl | Aloysius Soon | Woosun Jang
Source: Applied Surface Science (article, 2022-11-29)
Field: Materials Science — Materials Chemistry

Oxidic structures on copper-gold alloy nanofacets Overlayer ; Bimetallic strip ; Oxide ; Alloy ; Electronic structure ; Density functional theory ; Copper ; Materials science ; Substrate (aquarium) ; Chemical physics ; Ab initio ; Chemical stability ; Reactivity (psychology) ; Monolayer ; Chemistry ; Nanotechnology ; Computational chemistry ; Metal ; Physical chemistry ; Metallurgy Catalytic Processes in Materials Science ; Copper-based nanomaterials and applications ; Electrocatalysts for Energy Conversion