jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hitoshi Kumagai | Satoshi Kawata | Nobuhiro Ogihara
Source: Acta Crystallographica Section E Crystallographic Communications (article, 2024-10-31)
Field: Chemistry — Inorganic Chemistry

Crystal structure of <i>catena</i>-poly[[diaquadiimidazolecobalt(II)]-μ<sub>2</sub>-2,3,5,6-tetrabromobenzene-1,4-dicarboxylato] The asymmetric unit of the title compound, [Co(C<sub>8</sub>Br<sub>4</sub>O<sub>4</sub>)(C<sub>3</sub>H<sub>4</sub>N<sub>2</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] <sub><i>n</i></sub> or [Co(Br<sub>4</sub>bdc)(im)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] <sub><i>n</i></sub> , comprises half of Co<sup>II</sup> ion, tetra-bromo-benzene-dicarboxylate (Br<sub>4</sub>bdc<sup>2-</sup>), imidazole (im) and a water mol-ecule. The Co<sup>II</sup> ion exhibits a six-coordinated octa-hedral geometry with two oxygen atoms of the Br<sub>4</sub>bdc<sup>2-</sup> ligand, two oxygen atoms of the water mol-ecules, and two nitro-gen atoms of the im ligands. The carboxyl-ate group is nearly perpendicular to the benzene ring and shows monodentate coordination to the Co<sup>II</sup> ion. The Co<sup>II</sup> ions are bridged by the Br<sub>4</sub>bdc<sup>2-</sup> ligand, forming a one-dimensional chain. The carboxyl-ate group acts as an inter-molecular hydrogen-bond acceptor toward the im ligand and a coordinated water mol-ecule. The chains are connected by inter-chain N-H⋯O(carboxyl-ate) and O-H(water)⋯O(carboxyl-ate) hydrogen-bonding inter-actions and are not arranged in parallel but cross each other <i>via</i> inter-chain hydrogen bonding and π-π inter-actions, yielding a three-dimensional network. Chemistry ; Carboxylate ; Crystallography ; Hydrogen bond ; Ligand (biochemistry) ; Molecule ; Imidazole ; Denticity ; Crystal structure ; Octahedron ; Acceptor ; Intermolecular force ; Stereochemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Crystal structures of chemical compounds
Authors: Ömer Dilek | Bülent Dede | Çiğdem Karabacak Atay | Tahir Tilki
Source: Hacettepe Journal of Biology and Chemistry (article, 2024-10-11)
Field: Chemistry — Organic Chemistry

Molecular Insights into the Potential Anticancer Property of a Diimine-Diazo Molecule: A Molecular Docking and Molecular Dynamics Simulations Perspective Cancer is a disease in which cells grow abnormally and uncontrollably and destroy body tissue, and it is one of the most important threats to human health. In this study, the interaction of a molecule containing imine and azo groups (DIDA) with tumor growth-related VEGFR2 (PDB ID: 2XIR) and EGFR (PDB ID: 1M17) proteins was investigated by molecular docking and molecular dynamics simulation methods. The molecular docking study revealed that the best binding occurred between DIDA-2XIR with a binding energy of -12.4 kcal/mol. Molecular dynamics simulation was used to verify the stability of the DIDA-2XIR complex. RMSD, RMSF, SASA, Rg parameters and number of hydrogen bonds obtained during molecular dynamics simulations showed that the DIDA-2XIR complex was stable at the molecular level. Our findings have made an important contribution to the understanding of the mechanism of interaction of the DIDA with VEGFR2 and support its availability as a potential VEGFR2 inhibitor. Molecular dynamics ; Diazo ; Diimine ; Molecule ; Perspective (graphical) ; Docking (animal) ; Computational chemistry ; Chemistry ; Computational biology ; Nanotechnology ; Computer science ; Materials science ; Biology ; Organic chemistry ; Medicine Synthesis and Biological Evaluation ; Click Chemistry and Applications ; Organic Chemistry Cycloaddition Reactions
Authors: M. Kraemer | B. Favelukis | M. Sokol | B. Rosen | N. Eliaz | S. H. Kim | B. Gault
Source: MPG.PuRe (Max Planck Society) (article, 2024-05-20)
Field: Materials Science — Materials Chemistry

Facilitating Atom Probe Tomography of 2D MXene Films by In Situ Sputtering Atom probe ; In situ ; Sputtering ; Atom (system on chip) ; Tomography MXene and MAX Phase Materials ; Advanced Materials Characterization Techniques ; Molecular Junctions and Nanostructures
Authors: Qi‐Mian Koh | Kevin Christopher Boellaard | Yu Wang | Cindy G. Tang | Qiu‐Jing Seah | Pei Ho | Rui‐Qi Png | Lay‐Lay Chua
Source: Journal of Materials Chemistry C (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Effect of counterion tether length on stability, work function and application of a self-compensated, hole-doped triarylamine- <i>alt</i> -fluorene model polymer Ultrahigh workfunctions of 5.75 eV are attained in solution-doped materials, independent of tether length, higher than SbF 6 − doped materials. Best thermal and ambient stabilities are attained for tether length n = 3, attributed to counterion packing. Counterion ; Materials science ; Fluorene ; Doping ; Work function ; Polymer ; Work (physics) ; Function (biology) ; Chemical physics ; Stability (learning theory) ; Chemical engineering ; Nanotechnology ; Composite material ; Optoelectronics ; Thermodynamics ; Ion ; Organic chemistry ; Chemistry ; Physics ; Computer science Synthesis and properties of polymers ; Organic Electronics and Photovoltaics ; Force Microscopy Techniques and Applications
Authors: Guang Huang | Jianhui Liu | Xinyu Chen
Source: Zeitschrift für Kristallographie - New Crystal Structures (article, 2024-10-24)
Field: Chemistry — Inorganic Chemistry

The crystal structure of bis(<i>μ</i> <sub>2</sub>-biphenyl-2,2′-dicarboxylato)-diaqua-bis(nitrato)-bis(2,2′:6′,2′′-terpyridine)dineodymium(III), C<sub>46</sub>H<sub>32</sub>I<sub>2</sub>N<sub>8</sub>Nd<sub>2</sub>O<sub>16</sub> Abstract C 46 H 32 I 2 N 8 Nd 2 O 16 , triclinic, <m:math xmlns:m="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <m:mrow> <m:mi>P</m:mi> <m:mover accent="true"> <m:mn>1</m:mn> <m:mo>‾</m:mo> </m:mover> </m:mrow> </m:math> $P\overline{1}$ (no. 2), a = 8.6591(17) Å, b = 11.655(2) Å, c = 12.711(3) Å, α = 81.55(3)°, β = 86.62(3)°, γ = 68.50(3)°, V = 1180.5(5) Å 3 , Z = 1, R gt ( F ) = 0.0298, wR ref ( F 2 ) = 0.1211, T = 293(2) K. Terpyridine ; Biphenyl ; Crystal structure ; Chemistry ; Crystallography ; Medicinal chemistry ; Organic chemistry ; Metal Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes
Authors: IJSREM Journal
Source: INTERANTIONAL JOURNAL OF SCIENTIFIC RESEARCH IN ENGINEERING AND MANAGEMENT (article, 2024-01-30)
Field: Materials Science — General Materials Science

GLASSFIBRE REINFORCED POLYMER WITH EMBEDDED ADDITIVES This study investigates the synergistic effects of incorporating additives within glass reinforced polymer (GRP) composites to enhance their mechanical, thermal, and durability properties. The research focuses on optimizing the dispersion and interaction of additives within the polymer matrix to achieve improved structural performance. Through a systematic experimental approach, the study aims to establish the influence of various additives on the tensile strength, impact resistance, and thermal stability of GRP composites. The findings contribute to advancing the understanding of composite materials and offer insights into tailoring their properties for specific engineering applications, such as aerospace, automotive, and construction. Key Words: Structural Performance, Mechanical Properties, Thermal Stability, Durability, Polymer Matrix, Tensile Strength, Impact Resistance Durability ; Materials science ; Ultimate tensile strength ; Composite material ; Thermal stability ; Polymer ; Composite number ; Aerospace ; Matrix (chemical analysis) ; Thermal ; Chemical engineering Material Properties and Applications ; Additive Manufacturing and 3D Printing Technologies ; Tribology and Wear Analysis
Authors: Wojciech J. Jankowski | Joshua J. P. Thompson | Bartomeu Monserrat | Robert-Jan Slager
Source: arXiv (Cornell University) (preprint, 2024-06-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Excitonic topology and quantum geometry in organic semiconductors Excitons drive the optoelectronic properties of organic semiconductors which underpin devices including solar cells and light-emitting diodes. Here we show that excitons can exhibit topologically non-trivial states protected by inversion symmetry and identify a family of organic semiconductors realising the predicted excitonic topological phases. We also demonstrate that the topological phase can be controlled through experimentally realisable strains and chemical functionalisation of the material. Appealing to quantum Riemannian geometry, we predict that topologically non-trivial excitons have a lower bound on their centre-of-mass spatial spread, which can significantly exceed the size of a unit cell. Furthermore, we show that the dielectric environment allows control over the excitonic quantum geometry. The discovery of excitonic topology and excitonic Riemannian geometry in organic materials brings together two mature fields and suggests many new possibilities for a range of future optoelectronic applications. Topology (electrical circuits) ; Quantum ; Geometry ; Physics ; Theoretical physics ; Quantum mechanics ; Mathematics ; Combinatorics Organic and Molecular Conductors Research
Authors: Husna Hanifa | Eka Cahya Prima | Endi Suhendi
Source: JIPFRI (Jurnal Inovasi Pendidikan Fisika dan Riset Ilmiah) (article, 2024-05-31)
Field: Materials Science — Materials Chemistry

Review Metode Deposisi Elektrokimia Cu2ZnSnS4 sebagai Lapisan Absorber Sel Surya Lapisan Tipis Cu2ZnSnS4 is a low-cost and environmentally friendly thin layer solar cell absorber material. The electrochemical deposition method is intended to study because it enables producing films with high homogeneity based on solution precursors. This research review focuses on examining the CZTS electrochemical deposition method in order to identify the effect of the sulfurization process (sulfurization temperature and time) so that the best electrochemical deposition process can be identified for future work of high-efficiency CZTS thin layer solar cell fabrication based on solution precursor. The results show that the Cu2ZnSnS4 layer deposited through the electrochemical method has a 1.4-1.6 eV bandgap range. The etching process to post-annealing 0.1M KCN is crucial to effectively and selectively remove CuS, ZnS, and Cu6Sn5 secondary phases. CZTS ; Materials science ; Solar cell ; Fabrication ; Electrochemistry ; Thin film ; Annealing (glass) ; Layer (electronics) ; Deposition (geology) ; Chemical engineering ; Homogeneity (statistics) ; Optoelectronics ; Nanotechnology ; Metallurgy ; Chemistry ; Computer science ; Engineering ; Electrode ; Geology Copper-based nanomaterials and applications ; Chalcogenide Semiconductor Thin Films
Authors: María Loreto Bravo | Beatrice Fortuni | Paul Mulvaney | Johan Hofkens | Hiroshi Uji‐i | Susana Rocha | James A. Hutchison
Source:  (preprint, 2024-02-08)
Field: Materials Science — Biomaterials

Nanoparticle-mediated Thermal Cancer Therapies: Strategies to Improve Clinical Translatability Despite significant advances, cancer remains a leading global cause of death. Current therapies often fail due to incomplete tumor removal and nonspecific targeting, spurring interest in alternative treatments. Hyperthermia, which uses elevated temperatures to kill cancer cells or boost their sensitivity to radio/chemotherapy, has emerged as a promising alternative. Recent advancements employ nanoparticles (NPs) as heat mediators for selective cancer cell destruction, minimizing damage to healthy tissues. This approach, known as NP hyperthermia, falls into two categories: photothermal therapies (PTT) and magnetothermal therapies (MTT). PTT utilizes NPs that convert light to heat, while MTT uses magnetic NPs activated by alternating magnetic fields (AMF), both achieving localized tumor damage. These methods offer advantages like precise targeting, minimal invasiveness, and reduced systemic toxicity. However, the efficacy of NP hyperthermia depends on many factors, in particular the NP properties, the tumor microenvironment (TME), and TME-NP interactions. Optimizing this treatment requires accurate heat monitoring strategies, such as nanothermometry and biologically relevant screening models that can better mimic the physiological features of the tumor in the human body. This review explores the state-of-the-art of NP-mediated cancer hyperthermia, discussing available nanomaterials, their strengths and weaknesses, characterization methods, and future directions. Our particular focus lies in preclinical NP screening techniques, providing an updated perspective on their efficacy and relevance in the journey towards clinical trials. Cancer ; Medicine ; Business ; Nanotechnology ; Materials science ; Internal medicine Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Cancer Research and Treatment
Authors: Xiaowang Wang | Chaitanya Gadre | W. X. Zou | Runqing Yang | Bin Xing | Christopher Addiego | Gong, Fenghui | Toshihiro Aoki | Yujie Quan | Wei-Tao Peng | Yifeng Huang | Chaojie Du | Mingjie Xu | Xingxu Yan | Ruqian Wu | Shyue Ping Ong | Bolin Liao | Penghui Cao | Xiaoqing Pan
Source: arXiv (Cornell University) (preprint, 2024-05-13)
Field: Materials Science — Materials Chemistry

Atomic-scale tunable phonon transport at tailored grain boundaries and Their Impact on Thermal Conductivity Grain boundaries (GBs) strongly influence thermal transport in crystalline solids by disrupting lattice periodicity and scattering phonons. Due to the atomic-level disorder and structural complexity, a fundamental understanding of how specific GB geometries regulate nanoscale phonon behavior and macroscopic thermal conductivity has remained elusive. Here, using emerging atomic-resolution vibrational spectroscopy, we directly correlate GB structure, defect-specific vibrational states, and thermal transport in bicrystal strontium titanate with controlled tilt and twist angles. The phonon characterizations and thermal conductivity data reveal two distinct regimes, where low-angle tilt GBs (2deg, 6deg, 10deg) substantially modulate phonon populations and mode frequencies, resulting in pronounced changes in thermal conductivity, whereas high-angle tilt GBs (22deg, 36deg) exhibit weak conductivity variation due to saturated structural disorder and scattering. In contrast, twist GBs introduce periodic defect motifs that only locally tailor phonon transport. Our results suggest tilt and twist angles as complementary knobs for coarse and fine control of phonon propagation and cross-GB thermal transport, providing a predictive framework for thermal engineering in materials. Phonon ; Grain boundary ; Atomic units ; Scale (ratio) ; Condensed matter physics ; Materials science ; Physics ; Quantum mechanics ; Composite material ; Microstructure Thermal properties of materials ; Advanced Materials Characterization Techniques ; Surface and Thin Film Phenomena
Authors: Vesna Nikolić
Source: Catalysis Research (article, 2024-04-09)
Field: Materials Science — Materials Chemistry

Solid Catalysts – New Perspectives and Applications Catalysis ; Computer science ; Biochemical engineering ; Nanotechnology ; Materials science ; Chemistry ; Engineering ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies ; Catalysis and Oxidation Reactions
Authors: Mathias Destarac | Aymeric Guinaudeau | Stéphane Mazières | James Wilson
Source: Molecules (article, 2024-12-20)
Field: Chemistry — Organic Chemistry

Chain Transfer Kinetics of Rhodixan® A1 RAFT/MADIX Agent Rhodixan<sup>®</sup> A1 is the trade name for <i>O</i>-ethyl <i>S</i>-(1-methoxycarbonylethyl)dithiocarbonate, a RAFT/MADIX agent used by Syensqo to produce block copolymer additives for aqueous formulations on an industrial scale. Chain transfer coefficients to Rhodixan<sup>®</sup> A1 determined for 25 different styrenic, acrylate, and acrylamide monomers were relatively low (0.6 < C<sub>tr</sub> < 3.8) and evolved in the following order: styrenics < acrylates < acrylamides. The corresponding interchain transfer coefficients followed the same trend (0.6 < C<sub>tr,PnXA1</sub> < 5.9). In all cases, polymers with predetermined <i>M<sub>n</sub></i> are obtained at high monomer conversion, with dispersities inversely proportional to C<sub>tr,PnXA1</sub> in most cases. With the added benefit of the established excellent reactivity of Rhodixan<sup>®</sup> A1 towards unconjugated monomers such as vinyl esters, diallyl, or <i>N</i>-vinyl monomers, RAFT/MADIX is a fantastic technological toolbox for tailor-making complex copolymers from monomers of highly disparate reactivities. Copolymer ; Monomer ; Raft ; Chain transfer ; Chemistry ; Polymer chemistry ; Acrylamide ; Transfer agent ; Polymer ; Kinetics ; Acrylate ; Ethyl acrylate ; Aqueous solution ; Radical polymerization ; Organic chemistry Advanced Polymer Synthesis and Characterization ; Radioactive element chemistry and processing ; Polymer Science and PVC
Authors: Annaliese Franklin | Barnabas Otoo
Source: ChemRxiv (preprint, 2024-01-29)
Field: Chemistry — Physical and Theoretical Chemistry

Exploring Regioselectivity and Stereoselectivity via GC Analysis of the Product of the Hydroboration-Oxidation of 1-Methylcyclohexene Hydroboration-Oxidation reaction is both regioselective and diastereoselective. It is regioselective because it places the alcohol at the anti-Markovnikov position, and it is diastereoselective because the reaction proceeds via syn-addition of the -H and -OH groups across the two alkene carbons. By the hydroboration/oxidation of 1-methylcyclohexene and analyzing the product using an appropriate chiral gas chromatographic method, students were able to determine the ratio of Markovnikov to anti-Markovnikov products and also calculate the ratio of trans diastereomer to cis diastereomer, thus confirming the regioselectivity and stereoselectivity of the reaction. The GC provided an additional visual experience towards understanding the concepts. Hydroboration ; Regioselectivity ; Stereoselectivity ; Chemistry ; Product (mathematics) ; Organic chemistry ; Stereochemistry ; Catalysis ; Mathematics Various Chemistry Research Topics
Authors: Rishi Raj
Source: International Journal of Scientific Research in Science and Technology (article, 2024-12-20)
Field: Chemistry — Spectroscopy

Solvent-Mediated Ion Pairing in Zwitterionic Systems: A Comprehensive Analysis This study explores solvent-mediated ion pairing in zwitterionic systems, a critical phenomenon in chemical and biological processes. Using a combination of experimental and computational approaches, the research investigates how solvent polarity, hydrogen bonding, and ion-solvent interactions influence ion pairing in zwitterionic compounds. Binary solvent mixtures, specifically water and Dimethyl Sulfoxide (DMSO), are employed to analyze the role of solvation dynamics. Conductometric and spectroscopic techniques (Raman and UV-Vis spectroscopy) are used to study ion-pair stability and solvation thermodynamics across varying solvent compositions and temperatures. Computational methods, including molecular dynamics simulations, provide insights into the structural evolution of solvation shells and the thermodynamic parameters of ion pairing. Findings reveal that solvent composition critically impacts zwitterion behavior, with DMSO-rich environments favoring loose solvation shells and increased ion-pair formation. This work offers valuable insights into optimizing solvent environments for applications in pharmaceuticals, catalysis, and energy storage systems. Pairing ; Solvent ; Chemistry ; Ion ; Computational chemistry ; Computer science ; Organic chemistry ; Physics Molecular Sensors and Ion Detection ; Spectroscopy and Quantum Chemical Studies ; Electrochemical Analysis and Applications
Authors: M. Aynul Rifaya | Venkatesa Prabhu Sundramurthy | Shine Kadaikunnan | Jamal M. Khaled
Source: Journal of New Materials for Electrochemical Systems (article, 2024-09-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Development of Polypyrrole/Cellulose Composite Based Pseudocapacitive Bioelectrode for Enhanced Performance of Biofuel Cell Optimized enzymatic electrodes utilizing a polypyrrole/cellulose composite with high internal capacitance were developed for an enhanced enzymatic fuel cell.Gluconobacter sp.fructose dehydrogenase enzyme was electrophoretically bound and fixed to the polypyrrole/cellulose matrix.Laccase from Trametes versicolor was utilized as the cathode bioelectrocatalyst, being entrapped electrochemically.The composite film made of polypyrrole and cellulose displayed pseudocapacitive characteristics in neutral pH circumstances.After being modified with carboxylic groups, the composite material facilitated effective enzyme adsorption as well as ensured proper electrical connection between the enzyme's active sites as well as the electrode exterior.The updated polypyrrole/cellulose composite electrode was employed as the anode for fructose oxidation without a mediator, achieving a significant catalytic current density of 13.1mA cm -2 .Dioxygen decreases at 3 mA/cm 2 current density was achieved by a composite film that contained laccase and was made of polypyrrole and cellulose.The film contained 2,2'azino-bis (3-ethylbenzothiazoline-6-sulphonic acid) as a mediator.Utilizing a pseudocapacitive matrix as well as reducing the electrode distance to 1.5 mm enhanced the power output as well as regeneration capacity of the biofuel cell.Implementing a preconditioning stage where the cell was held at open circuit voltage while fuel flows has been found to improve the cell's power output.After the matrix was recharged after a 24h preconditioning time, the device produced 3.1 mW/cm2 power and an open-circuit voltage of 0.61 V. Polypyrrole ; Cellulose ; Composite number ; Materials science ; Chemical engineering ; Composite material ; Engineering ; Polymer ; Polymerization Supercapacitor Materials and Fabrication
Authors: C. T. Parzyck | V. Anil | Yi Wu | Berit H. Goodge | Matthew Roddy | Lena F. Kourkoutis | Darrell G. Schlom | Kyle Shen
Source: arXiv (Cornell University) (preprint, 2024-01-13)
Field: Materials Science — Materials Chemistry

Synthesis of thin film infinite-layer nickelates by atomic hydrogen reduction: clarifying the role of the capping layer We present an integrated procedure for the synthesis of infinite-layer nickelates using molecular-beam epitaxy with gas-phase reduction by atomic hydrogen. We first discuss challenges in the growth and characterization of perovskite NdNiO$_3$/SrTiO$_3$, arising from post growth crack formation in stoichiometric films. We then detail a procedure for fully reducing NdNiO$_3$ films to the infinite-layer phase, NdNiO$_2$, using atomic hydrogen; the resulting films display excellent structural quality, smooth surfaces, and lower residual resistivities than films reduced by other methods. We utilize the in situ nature of this technique to investigate of the role that SrTiO$_3$ capping layers play in the reduction process, illustrating their importance in preventing the formation of secondary phases at the exposed nickelate surface. A comparative bulk- and surface-sensitive study indicates formation of a polycrystalline crust on the film surface serves to limit the reduction process. Stoichiometry ; Materials science ; Hydrogen ; Layer (electronics) ; Perovskite (structure) ; Crystallite ; Phase (matter) ; Thin film ; Molecular beam epitaxy ; Epitaxy ; Chemical engineering ; Nanotechnology ; Crystallography ; Physical chemistry ; Chemistry ; Metallurgy Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Ferroelectric and Piezoelectric Materials