jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: О. А. Нуркенов | Zh.S. Nurmaganbetov | С. Д. Фазылов | Роза Б. Сейдахметова | Zarina Shulgau | Z. M. Muldakhmetov
Source: PubMed (article, 2022-12-01)
Field: Chemistry — Organic Chemistry

Synthesis, Structure and Biological Activity of (1<i>s</i>,9<i>ar</i>)-1н-1,2,3-Triazol-1-yl) Methyl) Octahydro-1<i>h</i>-Quinolizine Derivatives of Lupinine. Lupinine is an elementary representative of a large quinolizidine alkaloid group. Referring to a pharmacological action, lupinin has the bactericidal and low sedative effects. It also possesses the short-term anthelmintic and hypotensive properties. The curent research aimed to investigate synthesis methods and study of the hemorological, antimicrobial and cytotoxic activities of lupinine quinolizine alkaloid. The chemical modifications of lupinine molecules were performed with introduction of 1,2,3-triazole substituents for the hydroxymethylene group at C-1 position of quinolizine skeleton. Structure of the obtained compounds was determined by <sup>1</sup>Н and <sup>13</sup>С NMR spectroscopy. The various correlation approaches of <sup>1</sup>H-<sup>1</sup>H (COSY) and <sup>1</sup>H-<sup>13</sup>C (HMBC and HSQC) spectroscopy were used for it. The evaluation results of the hemorheological, antimicrobial and cytotoxic activities of the obtained (1<i>S</i>,9<i>aR</i>)-1<i>Н</i>-1,2,3-triazol-1-yl)methyl)octahydro-1<i>H</i>-quinolizine derivatives were demonstrated. Some compounds were identified and they are able to affect deformability of red blood cells and aggregation properties of blood. Patterns of the antimicrobial and cytotoxic activities depending on the structural features of the synthesized compounds were determined. Chemistry ; Antimicrobial ; Stereochemistry ; Alkaloid ; Proton NMR ; Two-dimensional nuclear magnetic resonance spectroscopy ; Chemical structure ; Quinolizidine ; Organic chemistry Synthesis and Biological Evaluation ; Botanical Research and Chemistry ; Synthesis and Reactions of Organic Compounds
Authors: Shiori Miyazaki | Kenichi Goushi | Yuichi Kitagawa | Yasuchika Hasegawa | Chihaya Adachi | Kiyoshi Miyata | Ken Onda
Source: ChemRxiv (preprint, 2022-10-02)
Field: Materials Science — Materials Chemistry

Highly Efficient Light Harvesting of Eu(III) Complex in a Host-Guest Film by Triplet Sensitization Lanthanide complexes are attractive light emitters owing to their ideal high color purity. Sensitization using ligands with high absorption efficiency is a powerful approach to enhancing photoluminescence intensity. However, the development of antenna ligands that can be used for sensitization is limited due to difficulties in controlling the coordination structures of lanthanides. Here, we demonstrate a system comprising triazine-based host molecules and Eu(hfa)3(TPPO)2 (hfa: hexafluoroacetylacetonato, TPPO: triphenylphosphine oxide), which shows drastically improved total photoluminescence intensity compared to conventional luminescent Eu(III) complexes. Time-resolved spectroscopic studies revealed that the energy transfer from the host molecules to Eu(III) occurs via the triplet states over several molecules with nearly unity efficiency. Our discovery paves the way for efficient light harvesting of Eu(III) complexes with simple fabrication using a solution process. Lanthanide ; Photoluminescence ; Triphenylphosphine oxide ; Sensitization ; Molecule ; Luminescence ; Photochemistry ; Chemistry ; Antenna effect ; Europium ; Materials science ; Optoelectronics ; Triphenylphosphine ; Ion ; Organic chemistry Lanthanide and Transition Metal Complexes ; Metal complexes synthesis and properties ; Magnetism in coordination complexes
Authors: А. А. Спасов | A. A. Brigadirova | O. N. Zhukovskaya | Anatoly S. Morkovnik | Yuliya V. Lifanova
Source: Research Results in Pharmacology (article, 2022-08-18)
Field: Chemistry — Organic Chemistry

Search for compounds with antioxidant and antiradical activity among N9-substituted 2-(biphenyl-4-yl)imidazo[1,2-a]benzimidazoles Introduction: Biphenyl and imidazobenzimidazole derivatives attract ongoing attention as a combination of these two privileged substructures with promising pharmacological activities. The aim of this study was to synthesize and inves­tigate in vitro antioxidant activity of promising novel compounds: 2-(biphenyl-4-yl)imidazo[1,2-a]benzimidazoles. Materials and methods: The newly synthesized compounds were characterized by IR, 1H NMR and CHBr(Cl)NO analyses. All newly synthesized compounds were screened for their in vitro antioxidant activity: inhibition of lipid per­oxidation (LPO), 2,2’-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS•+) radical cation decolorization and inhibition of hemoglobin (Hb)-H2O2-induced luminol chemiluminescence. Results and discussion: 2-Amino-3-[(2-biphenyl-4-yl)-2-oxo-ethyl)]-1-R-1Н-benzimidazolium bromides were synthesized, and their cyclization into functionalized imidazo[1,2-a]benzimidazole derivatives was studied. The resulting compounds showed LPO inhibitory activity comparable to that of dibunol. Compounds 1a and 1d (see graphical abstract), containing a methyl or dimethylaminoethyl substituent in the N9 position also proved to be equally highly active in the Hb-H2O2-induced luminol chemiluminescence model, while compound 1a was somewhat more active than 1d in the ABTS• radical scavenging assay. Conclusion: The study showed that compounds 1a and 1d have the highest antioxidant activity. Thus, this new class of 2-(biphenyl-4-yl)imidazo[1,2-a]benzimidazole derivatives represents a valuable leading series with great potential for use as antioxidants and as promising candidates for further efficacy evaluation. Graphical abstract: Chemistry ; Biphenyl ; ABTS ; Antioxidant ; Benzimidazole ; Substituent ; Chemiluminescence ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Combinatorial chemistry ; DPPH Free Radicals and Antioxidants ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity
Authors: Teck Yew Low | Yu‐Ju Chen | Yasushi Ishihama | M.C.M. Chung | Stuart J. Cordwell | Terence Chuen Wai Poon | Ho Jeong Kwon
Source: Molecular & Cellular Proteomics (article, 2022-10-26)
Field: Chemistry — Spectroscopy

The Second Asia-Oceania Human Proteome Organization (AOHUPO) Online Education Series on the Renaissance of Clinical Proteomics: Biomarkers, Imaging and Therapeutics In 2021, the Asia-Oceania Human Proteome Organization (AOHUPO) initiated a new endeavor named the AOHUPO Online Education Series with the aim to promote scientific education and collaboration, exchange of ideas and culture among the young scientists in the AO region. Following the warm participation, the AOHUPO organized the second series in 2022, with the theme “The Renaissance of Clinical Proteomics: Biomarkers, Imaging and Therapeutics”. This time, the second AOHUPO Online Education Series was hosted by the UKM Medical Molecular Biology Institute (UMBI) affiliated to the National University of Malaysia (UKM) in Kuala Lumpur, Malaysia on three consecutive Fridays (11th, 18th and 25th of March). More than 300 participants coming from 29 countries/regions registered for this 3-days event. This event provided an amalgamation of six prominent speakers and all participants whose interests lay mainly in applying MS-based and non-MS–based proteomics for clinical investigation. The Renaissance ; Event (particle physics) ; Proteome ; Theme (computing) ; Kuala lumpur ; Proteomics ; Library science ; Medical education ; Political science ; Medicine ; History ; Computer science ; Bioinformatics ; Biology ; World Wide Web ; Art history ; Genetics ; Business Advanced Proteomics Techniques and Applications ; Genetics, Bioinformatics, and Biomedical Research ; vaccines and immunoinformatics approaches
Authors: Abdul Latif Ahmad | Ebenezer Idowu Oluwasola | Suzylawati Ismail | Fazliani Shoparwe Noor
Source: Research Square (preprint, 2022-01-17)
Field: Chemistry — Analytical Chemistry

The Spreads and the Uniqueness of the Controversial Toxic Pharmaceutic Contrast Agents and Their Remediation. Environmental remediation ; Contrast (vision) ; Uniqueness ; Environmental science ; Natural resource economics ; Business ; Economics ; Computer science ; Psychology ; Artificial intelligence ; Contamination ; Biology ; Social psychology ; Ecology Analytical chemistry methods development ; Radioactive element chemistry and processing ; Lanthanide and Transition Metal Complexes
Authors: S. S. Milyovich | V. V. Pantyo | Е. М. Данко | A.I. Pogodin | M.J. Filep | Oksana Fizer | Maksym Fizer | Vasyl Sidey | Ruslan Mariychuk | X Cui | Yu L | C Yue | N Boyd | C Teng | C Frei | G Bouz | M Doleal | C Adamson | K Chibale | R Goss | M Jaspars | D Newman | R Dorrington | M Fizer | O Fizer | V Sidey | R Mariychuk | Ya Studenyak | M Filep | O Fricova | V Pantyo | E Danko | N Saka | D Maduni-ai | D Markovi | L Hok | R Vianello | B arkanj | B urin | K Hajdek | B Smoljan | S Milardovi | B Matasovi | M Jozanovi | V Studenyak | M Samardi | M Budeti | A Szchenyi | P ivkovi | X Mao | D Auer | W Buchalla | K.-A Hiller | T Maisch | E Hellwig | A Al-Ahmad | F Cieplik | K Becker | G Brunello | L Scotti | D Drescher | G John | A Steyer | M Marui | M Kolenc | T Triglav | S Alam | C Mather | Y Seo | Y Lapitskya | Poly | B Teoman | Z Muneeswaran | G Verma | D Chen | T Brinzari | A Almeda-Ahmadi | J Norambuena | Sh Xu | Sh Ma | J Boyd | P Armenante | A Potanin | L Pan | T Asefa
Source: Biointerface Research in Applied Chemistry (article, 2022-09-17)
Field: Chemistry — Organic Chemistry

Antibacterial Application of Carpathian Clinoptilolite as Cetylpyridinium Carrier A bactericidal and structural study on the "cetylpyridinium chloride-clinoptilolite" associates has been carried out. For the first time, the samples were synthesized using the powdered clinoptilolite from the Sokyrnytsia deposit (Transcarpathian region, Ukraine). Eight "cetylpyridinium chloride-clinoptilolite" associates have been synthesized using different cetylpyridinium chloride concentrations and further characterized by elemental analysis and FTIR techniques. The association of the cetylpyridinium cation with the zeolite anionic matrix has been studied. It was found that the adsorption of the cetylpyridinium cations occurs on the clinoptilolite surface without destroying the anionic zeolite framework. Furthermore, the antibacterial activity of the associates was analyzed, and a significant activity against Staphylococcus aureus and Candida albicans strains was observed, which is caused by the cetylpyridinium cation presence. Unmodified natural and acid-treated clinoptilolites did not show antibacterial activity; however, these can be effectively used as a matrix carrier for the cetylpyridinium cation. Cetylpyridinium chloride ; Clinoptilolite ; Zeolite ; Chemistry ; Nuclear chemistry ; Antibacterial activity ; Inorganic chemistry ; Adsorption ; Chloride ; Pulmonary surfactant ; Organic chemistry ; Geology ; Bacteria ; Biochemistry ; Catalysis Synthesis and biological activity ; Inorganic and Organometallic Chemistry
Authors: Rongxiang Luo | Juncheng Guo | Jun Zhang | Han-Xin Yang
Source: Physical Review Research (article, 2022-12-12)
Field: Materials Science — Materials Chemistry

Negative differential thermal resistance of fluids induced by heat baths It has recently been shown that in one-dimensional hard-point gases, there is a mechanism that induces negative differential thermal resistance (NDTR) between heat baths. We examine this mechanism in more general higher-dimensional fluids described by multiparticle collision dynamics. We consider fluids in a finite cuboid region of three-dimensional space with each end in contact with a heat bath. Based on analytical results and numerical models, we find that the mechanism underlying NDTR also works for high-dimensional fluidic systems with weak interactions and is very robust to mixed fluids. Our results significantly advance knowledge of NDTR induced by heat baths and illuminate different directions to explore in fabricating fluid thermal transistors in micro- and nanosystems. Mechanism (biology) ; Thermal ; Mechanics ; Thermal resistance ; Fluidics ; Cuboid ; Physics ; Materials science ; Heat transfer ; Thermodynamics ; Mechanical engineering ; Engineering ; Aerospace engineering Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Advanced Thermodynamics and Statistical Mechanics
Authors: Gaoqiang You | Liang Xu | Yu Wei
Source: Frontiers in Chemistry (article, 2022-03-22)
Field: Materials Science — Materials Chemistry

The Synthesis of Picolinamide-Supported Tetracoordinated Organoboron Complexes with Aggregation-Induced Emission Property The picolinamide-supported tetracoordinated organoboron complexes containing diaryl boronyl segments have been synthesized for the first time. Aryl trifluoroborates were utilized as the BAr<sub>2</sub> sources to introduce different aryl motifs with diverse functional groups. The optical experiments discovered these five-membered boron-containing complexes were aggregation-induced emission (AIE) active, thus affording a new class of AIE molecules. Organoboron compounds ; Aryl ; Boron ; Chemistry ; Molecule ; Aggregation-induced emission ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Fluorescence ; Physics Luminescence and Fluorescent Materials ; Organoboron and organosilicon chemistry ; Molecular Sensors and Ion Detection
Authors: Shinya Kimura | Sota Mori | Masashi Yokoya | Masamichi Yamanaka
Source: Chemical and Pharmaceutical Bulletin (article, 2022-05-31)
Field: Materials Science — Biomaterials

Multiple Stimuli-Responsive Supramolecular Gel Formed from Modified Adenosine Urea derivatives 1 and 2, synthesized from adenosine, were designed as low-molecular-weight gelators. Hydrophobic groups have been introduced into all or part of the hydroxy groups of the hydrophilic ribose moiety of 1 and 2 to control the solvophilicity of the molecules and their aggregates. Compound 2 selectively formed supramolecular gels in halogenated solvents such as chloroform and 1,2-dichloroethane. The supramolecular gel of 2 and chloroform was thermally stable and its gel-to-sol phase transition temperature was higher than the boiling point of chloroform. The physical properties of the supramolecular gel were investigated by determining its viscoelastic properties using a rheometer. The supramolecular gel realized multiple stimuli-responsive reversible gel-sol phase transitions. The supramolecular gel showed reversible phase transition by repeated warming-cooling cycles accompanying with the gel-sol transitions. The supramolecular gel could undergo five repeated mechano-responsive gel-sol transitions. Gel-to-sol phase transition could also be achieved by adding various anions to the supramolecular gel, such as tetrabutylammonium fluoride. Regelation was realized by adding boron trifluoride etherate to the fluoride ion containing sol. Addition of methanol to the supramolecular gel also induced gel-to-sol phase transition. Regelation was realized by adding molecular sieves 4 Å to the suspension. Supramolecular chemistry ; Chemistry ; Moiety ; Sol-gel ; Polymer chemistry ; Chloroform ; Gel point ; Organic chemistry ; Molecule ; Chemical engineering ; Polymer Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Supramolecular Chemistry and Complexes
Authors: Tao He | Zeyong WEI | Zhanshan Wang | Xinbin CHENG | 上海市全光谱高性能光学薄膜器件与应用专业技术服务平台，上海 200092 Shanghai Professional Technical Service Platform for Full-Spectrum and High-Performance Optical Thin Film Devices and Applications， Shanghai 200092， China
Source: Optics and Precision Engineering (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Research progress on anomalous deflection of optical metasurfaces å°å æ³¢åæå°é¢å®çééé¢æ/åå°æ¹åæ¯è¶ æè¡¨é¢çä¸é¡¹éè¦è½åï¼ä¹æ¯è¶ æè¡¨é¢å¯¹å æ³¢è¿è¡å¤æææ§çåºç¡ãä¸ºäºæé«å¼å¸¸åæè¶ æè¡¨é¢çæ§è½å¹¶æå±å ¶åºç¨ï¼ç°æç ç©¶ä¸»è¦å´ç»è®¾è®¡çå¿µãå¨ä»¶æåãæ¼ç¤ºåºç¨ç­æ¹é¢å±å¼ãç®åå å­¦è¶ æè¡¨é¢çå¼å¸¸æå°ååå°æçå·²ç»æåè³90%å99%ï¼åç§åºäºè¶ æè¡¨é¢å¼å¸¸åæå æ³¢è°æ§çæ¼ç¤ºæ§åºç¨ä¹ç¸ç»§è¢«æåºãä»ç©çæºå¶ãå®ç°æ¹æ³ä»¥ååºç¨ç ç©¶å æ¹é¢åºåï¼æ¬æå¯¹å å­¦è¶ æè¡¨é¢å¼å¸¸åæç ç©¶è¿è¡äºåé¡¾åè®¨è®ºï¼åæ¶ä¹å¯¹æ½å¨çææè¿è¡äºæ»ç»ï¼å¯¹å¼å¸¸åæè¶ æè¡¨é¢çè¿ä¸æ­¥ç ç©¶è¿è¡äºå±æã Deflection (physics) ; Optics ; Materials science ; Physics ; Engineering physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Plasmonic and Surface Plasmon Research
Authors: Yurii V. Seryotkin | Igor N. Kupriyanov | Mark A. Ignatov
Source: Research Square (preprint, 2022-09-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Single-crystal X-ray diffraction and IR-spectroscopy studies of K-deficient fluorapophyllite Abstract Three samples of fluorapophyllite with different cation composition were studied by the X-ray diffraction and IR-spectroscopy methods. The samples (K 0.72 (NH 4 ) 0.20 ) Σ0.82 Na 0.08 Ca 4 [Al 0.04 Si 7.96 O 20 ]F·8H 2 O from Nidym and K 0.87 Na 0.06 Ca 4 [Si 8 O 20 ]F·8H 2 O from Akhaltsykhe localities are characterized by the deficiency of large cations K + and (NH 4 ) + in the M site; the chemical composition of Talnakh sample (K 0.94 (NH 4 ) 0.06 ) Σ1.00 Ca 4 [Si 8 O 20 ]F·8H 2 O is close to the stoichiometric one. The large cations deficiency in the structure of Nidym and Akhaltsykhe samples is compensated by the presence of medium-sized Na + cations, located 1.12–1.31 Å away from the M position. The planar coordination of Na is formed by four H 2 O molecules. The occurrence of ammonium ions is found for the Nidym and Talnakh fluorapophyllites and their concentrations are estimated from the IR spectra and structure refinement. Polarized infrared measurements performed for apophyllite samples oriented along the c -axis reveal pleochroic behavior of the OH absorption bands. The observed pleochroism is explained in terms of absorption from two OH vectors of the H 2 O molecules in the apophyllite crystal structure. Pleochroism ; Crystallography ; Infrared spectroscopy ; Chemistry ; Molecule ; Crystal structure ; Stoichiometry ; Spectroscopy ; Absorption spectroscopy ; Absorption (acoustics) ; Single crystal ; Analytical Chemistry (journal) ; Materials science ; Physical chemistry ; Physics Crystal Structures and Properties ; Inorganic Fluorides and Related Compounds ; Clay minerals and soil interactions
Authors: Yihuang Xiong | Quinn Campbell | Julian Fanghanel | Catherine K. Badding | Huaiyu Wang | Nicole E. Kirchner‐Hall | Monica J. Theibault | Iurii Timrov | Jared Mondschein | Kriti Seth | Rowan R. Katzbaer | Andrés Molina Villarino | Betül Pamuk | Megan E. Penrod | Mohammed M. Khan | Tiffany Rivera | Nathan Smith | Xavier Quintana | Paul Orbe | Craig J. Fennie | Senorpe Asem-Hiablie | James L. Young | Todd G. Deutsch | Matteo Cococcioni | Venkatraman Gopalan | Héctor D. Abruña | Raymond E. Schaak | Ismaïla Dabo
Source: Energy & Environmental Science (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Correction: Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen Correction for ‘Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen’ by Yihuang Xiong et al. , Energy Environ. Sci. , 2021, 14 , 2335–2348; DOI: 10.1039/D0EE02984J. Production (economics) ; Hydrogen production ; Hydrogen ; Computer science ; Solar energy ; Process engineering ; Nanotechnology ; Chemistry ; Materials science ; Engineering ; Electrical engineering Machine Learning in Materials Science
Authors: Behnam Ahmadikia | Orestis Paraskevas | William Van Hyning | Jonathan M. Hestroffer | Irene J. Beyerlein | Christos Thrampoulidis
Source: Research Square (preprint, 2022-08-09)
Field: Materials Science — Materials Chemistry

Data-driven texture design for nearly-isotropic elastic and plastic properties in titanium-based materials Isotropy ; Texture (cosmology) ; Materials science ; Titanium ; Composite material ; Metallurgy ; Computer science ; Optics ; Artificial intelligence ; Physics ; Image (mathematics) Machine Learning in Materials Science ; Titanium Alloys Microstructure and Properties ; Metallurgy and Material Forming
Authors: Babak Mahjour | Jordan Bench | Rui Zhang | Jared Frazier | Timothy A. Cernak
Source: SSRN Electronic Journal (article, 2022-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Molecular Sonification for Molecule to Music Information Transfer Sonification ; Information transfer ; Transfer (computing) ; Communication ; Human–computer interaction ; Computer science ; Psychology ; Telecommunications Various Chemistry Research Topics
Authors: Raja Ghosh | Francesco Paesani
Source: ChemRxiv (preprint, 2022-11-09)
Field: Chemistry — Inorganic Chemistry

Connecting the Dots for Fundamental Understanding of Structure-Photophysics-Property Relationships of COFs, MOFs, and Perovskites using a Multiparticle Holstein Formalism Photoactive organic and hybrid organic-inorganic materials, such as conjugated polymers, covalent organic frameworks (COFs), metal-organic frameworks (MOFs), and layered perovskites, display intriguing photophysical signatures upon interaction with light. Elucidating structure-photophysics-property relationships across a broad range of functional materials is nontrivial and requires our fundamental understanding of the intricate interplay among excitons (electron-hole pair), polarons (charges), bipolarons, phonons (vibrations), inter-layer stacking interactions, and different forms of structural and conformational defects. In parallel with electronic structure modeling and data-driven science that are actively pursued to successfully accelerate materials discovery, an accurate, computationally inexpensive, and physically-motivated theoretical model, which consistently makes quantitative connections with conceptually complicated experimental observations, is equally important. Within this context, the first part of this Perspective highlights a unified theoretical framework in which the electronic coupling as well as the local coupling between the electronic and nuclear degrees of freedom can be efficiently described for a wide range of quasiparticles with similarly structured Holstein-style Hamiltonians. The second part of this Perspective discusses excitonic and polaronic photophysical signatures in polymers, COFs, MOFs, and perovskites, and makes a unique attempt to bridge the gap between different research fields using a common theoretical construct - the Multiparticle Holstein Formalism. We envision that the synergistic integration of state-of-the-art computational approaches with the Multiparticle Holstein Formalism will help identify and establish new, transformative design strategies that will guide the synthesis and characterization of next-generation energy materials optimized for a broad range of optoelectronic, spintronic, and photonic applications. Polaron ; Exciton ; Formalism (music) ; Nanotechnology ; Spintronics ; Supramolecular chemistry ; Materials science ; Bridging (networking) ; Electronic structure ; Physics ; Computer science ; Quantum mechanics ; Electron ; Molecule ; Ferromagnetism Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Perovskite Materials and Applications