jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Regina Kohlbecher | Thomas J. J. Müller
Source: Chemistry - A European Journal (article, 2024-01-16)
Field: Materials Science — Materials Chemistry

A Rational Design of Electrochemically and Photophysically Tunable Triarylamine Luminophores by Consecutive (Pseudo‐)Four‐Component Syntheses The concatenation of Suzuki coupling and two-fold Buchwald-Hartwig amination in sequentially palladium-catalyzed consecutive multicomponent syntheses paves a concise, convergent route to diversely functionalized para-biaryl-substituted triarylamines (p-bTAAs) from simple, readily available starting materials. An extensive library of p-bTAAs permits comprehensive investigations of their electronic properties by absorption and emission spectroscopy, cyclic voltammetry, and quantum chemical calculations, which contribute to a deep understanding of their electronic structure. The synthesized p-bTAAs exhibit tunable fluorescence from blue to yellow upon photonic excitation with quantum yields up to 98 % in solution and 92 % in the solid state. Furthermore, a pronounced bathochromic shift of the emission maxima by increasing solvent polarity indicates positive emission solvatochromism. Aggregation-induced enhanced emission (AIEE) in dimethyl sulfoxide (DMSO)/water mixtures causes the formation of intensely blue fluorescent aggregates. Cyclic voltammetry shows reversible first and second oxidations of p-bTAAs at low potentials, which are tunable by variation of the introduced para substituents. 3D Hammett plots resulting from the correlation of oxidation potentials and emission maxima with electronic substituent parameters emphasize the rational design of tailored p-bTAAs with predictable electrochemical and photophysical properties. Bathochromic shift ; Solvatochromism ; Cyclic voltammetry ; Photochemistry ; Substituent ; Chemistry ; Fluorescence ; Absorption (acoustics) ; Emission spectrum ; Rational design ; Electrochemistry ; Absorption spectroscopy ; Chromophore ; Solvent ; Materials science ; Physical chemistry ; Spectral line ; Nanotechnology ; Organic chemistry ; Electrode Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Catalytic Cross-Coupling Reactions
Authors: Xiaomin Fang | Jie Gao | Jing Hu | Lihang Liu | Yang Xue | Xiaonan Zhang | Kunrui Zhu
Source: arXiv (Cornell University) (preprint, 2024-04-16)
Field: Materials Science — Materials Chemistry

HelixFold-Multimer: Elevating Protein Complex Structure Prediction to New Heights While monomer protein structure prediction tools boast impressive accuracy, the prediction of protein complex structures remains a daunting challenge in the field. This challenge is particularly pronounced in scenarios involving complexes with protein chains from different species, such as antigen-antibody interactions, where accuracy often falls short. Limited by the accuracy of complex prediction, tasks based on precise protein-protein interaction analysis also face obstacles. In this report, we highlight the ongoing advancements of our protein complex structure prediction model, HelixFold-Multimer, underscoring its enhanced performance. HelixFold-Multimer provides precise predictions for diverse protein complex structures, especially in therapeutic protein interactions. Notably, HelixFold-Multimer achieves remarkable success in antigen-antibody and peptide-protein structure prediction, greatly surpassing AlphaFold 3. HelixFold-Multimer is now available for public use on the PaddleHelix platform, offering both a general version and an antigen-antibody version. Researchers can conveniently access and utilize this service for their development needs. Control theory (sociology) ; Mathematics ; Computer science ; Artificial intelligence ; Control (management) Enzyme Structure and Function ; Machine Learning in Bioinformatics ; Protein Structure and Dynamics
Authors: Andrii Hrebonkin | Sergii Afonin | Anna Ņikitjuka | Oleksandr V. Borysov | Gundars Leitis | Oleg Babii | Serhii Koniev | Theo Lorig | Stephan L. Grage | Peter Nick | Anne S. Ulrich | Aigars Jirgensons | Igor V. Komarov
Source: Chemistry - A European Journal (article, 2024-02-17)
Field: Materials Science — Materials Chemistry

Spiropyran‐Based Photoisomerizable α‐Amino Acid for Membrane‐Active Peptide Modification Photoisomerizable peptides are promising drug candidates in photopharmacology. While azobenzene- and diarylethene-containing photoisomerizable peptides have already demonstrated their potential in this regard, reports on the use of spiropyrans to photoregulate bioactive peptides are still scarce. This work focuses on the design and synthesis of a spiropyran-derived amino acid, (S)-2-amino-3-(6'-methoxy-1',3',3'-trimethylspiro-[2H-1-benzopyran-2,2'-indolin-6-yl])propanoic acid, which is suitable for the preparation of photoisomerizable peptides. The utility of this amino acid is demonstrated by incorporating it into the backbone of BP100, a known membrane-active peptide, and by examining the photoregulation of the membrane perturbation by the spiropyran-containing peptides. The toxicity of the peptides (against the plant cell line BY-2), their bacteriotoxicity (E. coli), and actin-auxin oscillator modulation ability were shown to be significantly dependent on the photoisomeric state of the spiropyran unit. Spiropyran ; Peptide ; Membrane ; Chemistry ; Amino acid ; Biochemistry ; Organic chemistry ; Molecule Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Synthesis of Indole Derivatives
Authors: Olivia Grounds | Mat­thias Zeller | Sergiy V. Rosokha
Source: Crystals (article, 2024-01-26)
Field: Chemistry — Physical and Theoretical Chemistry

Halogen Bonding versus Nucleophilic Substitution in the Co-Crystallization of Halomethanes and Amines Haloalkanes and amines are common halogen-bond (XB) donors and acceptors as well as typical reagents in nucleophilic substitution reactions. Thus, crystal engineering using these molecules requires an understanding of the interchange between these processes. Indeed, we previously reported that the interaction of quinuclidine (QN) with CHI3 in acetonitrile yielded co-crystals showing a XB network of these two constituents. In the current work, the interactions of QN with C2H5I or 1,4-diazabicyclo[2.2.2]octane (DABCO) with CH2I2 led to nucleophilic substitution producing I− anions and quaternary ammonium (QN-CH2CH3 or DABCO-CH2I+) cations. Moreover, the reaction of QN with CHI3 in dichloromethane afforded co-crystals containing XB networks of CHI3 with either Cl− or I− anions and QN-CH2Cl+ counter-ions. A similar reaction in acetone produced XB networks comprising CHI3, I− and QN-CH2COCH3+. These distinctions were rationalized through a computational analysis of XB complexes and the transition-state energies for the nucleophilic substitution. It indicated that the outcome of the reactions was determined mostly by the relative energies of the products. The co-crystals obtained in this work showed bonding between the cationic (DABCO-CH2I+, QN-CH2Cl+) or neutral (CHI3) XB donors and the anionic (I−, Cl−) or neutral (CHI3) acceptors. Their analysis showed comparable electron and energy densities at the XB bond critical points and similar XB energies regardless of the charges of the interacting species. DABCO ; Chemistry ; Nucleophilic substitution ; Diiodomethane ; Nucleophile ; Photochemistry ; Halogen bond ; Substitution reaction ; Octane ; Acetonitrile ; Halogen ; Thermochemistry ; Medicinal chemistry ; Organic chemistry ; Inorganic chemistry ; Physical chemistry ; Alkyl ; Catalysis Crystallography and molecular interactions ; Fluorine in Organic Chemistry ; Chemical Reaction Mechanisms
Authors: Cherumannil Femina | P. K. Sajith | Karunakaran Remya | Reji Thomas | Rajadurai Vijay Solomon
Source: ACS Omega (article, 2024-05-15)
Field: Materials Science — Materials Chemistry

Theoretical Insights into the Structural and Optical Properties of D−π–A-based Cyanostilbene Systems of α and β Variants The π-conjugated organic molecules containing cyanostilbene motifs have been extensively investigated due to their great potential applications in several optoelectronic and biological fields. Developing efficient molecules in this respect requires strategic structural engineering and a deep understanding of the structure-property relationship at the molecular level. In this context, understanding the impact of positional isomerism in cyanostilbene systems is a fundamental aspect of designing desired materials with improved photophysical properties. Herein, we designed ten donor-π-acceptor (D-π-A) type cyanostilbene derivatives (<b>P</b><sub><b>1</b></sub> - <b>P</b><sub><b>10</b></sub>) with different π linkers and compared their structural and optoelectronic properties arising from the positional variations of the -CN group (α and β- variations) through the utilization of density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The topological analyses of the electron density are used to explain the relatively high stability of α isomer compared to that of β. Frontier molecular orbital analysis reveals that 17 molecules tend to show a reduced highest occupied molecular orbital-lowest unoccupied molecular orbital gap, and most of them showed a greater nonlinear optical (NLO) character compared to the parent molecule. TDDFT calculations indicate that β isomers show higher absorption maxima compared to their α counterparts. Among all the scrutinized molecules, the absorption maximum extended up to 602 nm for <b>P</b><sub><b>9</b></sub> and it possesses the highest first-order hyperpolarizability. This study sheds light on positional isomers and their reactivity, absorption spectra, and NLO properties of D-π-A type architecture that can be suitably tuned by appropriating the π-bridge for practical applications. Computer science ; Computational biology ; Biology Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Porphyrin and Phthalocyanine Chemistry
Authors: Remi Janicot | Mikel Garcia‐Marcos
Source: Molecular Pharmacology (review, 2024-07-11)
Field: Chemistry — Spectroscopy

Get Ready to Sharpen Your Tools: A Short Guide to Heterotrimeric G Protein Activity Biosensors Heterotrimeric G protein ; G protein ; Chemistry ; Biochemistry ; Signal transduction Advanced Proteomics Techniques and Applications ; Advanced Biosensing Techniques and Applications ; Monoclonal and Polyclonal Antibodies Research
Authors: Yuxinxin Chen | Yi-Fan Hou | Olexandr Isayev | Pavlo O. Dral
Source: ChemRxiv (preprint, 2024-11-04)
Field: Materials Science — Materials Chemistry

Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models Quantum chemical methods developed since 1927 are instrumental in chemical simulations but human expertise has been still essential in choosing a suitable method. Here we introduce a paradigm shift to universal and updatable artificial intelligence-enhanced quantum mechanical (UAIQM) foundational models with an online platform auto-selecting the models with the best accuracy for the given system, available time, and moderate computational resources (see https://xacs.xmu.edu.cn/docs/mlatom/tutorial_uaiqm.html for instructions). The platform hosts a growing library of state-of-the-art UAIQM models with calibrated uncertainties and provides a mechanism for improving the foundational models continuously with more usage. We demonstrate how the UAIQM platform can be used for massive accurate simulations within hours on a commodity hardware which would take days or weeks on high-performance computing centers with less accurate workhorse quantum chemical methods. We also show that UAIQM sets a new standard for infrared spectra, reaction barriers, and energetics whose accurate predictions can have far-reaching consequences in molecular simulations. Computer science ; Quantum chemical ; Quantum ; Artificial intelligence ; Computational science ; Chemistry ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Scientific Computing and Data Management
Authors: Yuxinxin Chen | Yi-Fan Hou | Olexandr Isayev | Pavlo O. Dral
Source: ChemRxiv (preprint, 2024-06-25)
Field: Materials Science — Materials Chemistry

Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models Quantum chemical methods developed since 1927 are instrumental in chemical simulations but human expertise has been still essential in choosing a suitable method. Here we introduce a paradigm shift to universal and updatable artificial intelligence-enhanced quantum mechanical (UAIQM) foundational models with an online platform auto-selecting the models with the best accuracy for the given system, available time, and moderate computational resources (see https://xacs.xmu.edu.cn/docs/mlatom/tutorial_uaiqm.html for instructions). The platform hosts a growing library of state-of-the-art UAIQM models with calibrated uncertainties and provides a mechanism for improving the foundational models continuously with more usage. We demonstrate how the UAIQM platform can be used for massive accurate simulations within hours on a commodity hardware which would take days or weeks on high-performance computing centers with less accurate workhorse quantum chemical methods. We also show that UAIQM sets a new standard for infrared spectra, reaction barriers, and energetics whose accurate predictions can have far-reaching consequences in molecular simulations. Computer science ; Quantum chemical ; Cognitive science ; Chemistry ; Psychology Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Various Chemistry Research Topics
Authors: Xiang‐Yun Du | Xiaoming Zhang | Chen Du | Yin-Jian Song | Ji‐Dong Liu | Zheng‐Bai Zhao | Jiangang Gao
Source: Chemical Engineering Journal (article, 2024-08-25)
Field: Chemistry — Organic Chemistry

Facile preparation of self-healing, adhesive and patterned gels via frontal polymerization for wearable sensing and actuating applications Adhesive ; Self-healing ; Materials science ; Polymerization ; Wearable computer ; Nanotechnology ; Wearable technology ; Computer science ; Composite material ; Polymer ; Embedded system Photopolymerization techniques and applications ; Photochromic and Fluorescence Chemistry ; Interactive and Immersive Displays
Authors: Muxiang Liu | Xing Liang | Xiaoyu Zhang | Zexu Hu | Puzhong Gu | Xiao Yang | Guoqing Zu | Jia Huang
Source: Chemical Engineering Journal (article, 2024-11-28)
Field: Materials Science — Materials Chemistry

Superelastic MXene/Polymer aerogels for High-Performance Battery-Type Self-Powered electronic skins Battery (electricity) ; Materials science ; Polymer ; Chemical engineering ; Composite material ; Engineering ; Physics MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Luyao Huang | Weiting Chen | Wenkui Hao | Jinke Wang | Xin Guo | Lingwei Ma | Dawei Zhang
Source: Electrical materials and applications. (article, 2024-04-01)
Field: Materials Science — Polymers and Plastics

Self‐healing anti‐corrosion coatings: A mechanism study using computational materials science Abstract Self‐healing coatings possess the remarkable ability to autonomously mend damages and restore their corrosion protection capabilities, which are compromised due to environmental influences or external forces. The progression of computational materials science has significantly bolstered theoretical explorations into self‐healing anti‐corrosion coatings. Such inquiries enhance our grasp of self‐healing mechanisms, refine coating efficacy, and curtail the expenditures associated with empirical approaches. The research advancements in computational materials science for self‐healing coatings are reviewed here. It delineates the theoretical elucidation of self‐healing mechanisms through the lens of molecular dynamics, density functional theory, Monte Carlo simulations, and finite element analysis. The computational exploration of intrinsic self‐healing coatings primarily involves dynamic reversible covalent bonds, dynamic reversible non‐covalent bonds, and shape memory effect; whereas, extrinsic self‐healing coatings concentrate on the modalities of film‐forming substances and the adsorption behaviours of corrosion inhibitors. These simulation techniques not only shed light on the self‐healing processes at a microscopic scale but also enable the prediction and enhancement of the macroscopic performance attributes of the coatings in practical applications. The merits and constraints of these computational simulation methodologies when applied to self‐healing coatings are critically assessed. Looking ahead, efforts will be directed towards a more profound amalgamation of computational simulations, empirical investigations, and artificial intelligence. This will pave the way for creating a comprehensive database cataloguing the self‐healing properties of coatings, thereby streamlining material selection and design with greater efficiency. Corrosion ; Mechanism (biology) ; Materials science ; Self-healing ; Metallurgy ; Nanotechnology ; Medicine ; Philosophy ; Epistemology Polymer composites and self-healing ; Corrosion Behavior and Inhibition ; Epoxy Resin Curing Processes
Authors: Akendra Singh Chabungbam | Dong-eun Kim | Geonwoo Kim | Minjae Kim | Hong‐Sub Lee | Sang‐Woo Kim | Hyung‐Ho Park
Source: International Journal of Energy Research (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Mechanical Strain‐Modulated Multifunctional Pr‐Doped BaTiO<sub>3</sub> Thin Film for Luminescence Sensing and Piezoelectric Energy‐Harvesting Applications Piezoelectric materials with tunable photoluminescence have gained widespread attention for their application in optical communications and optoelectronic sensing devices. This has provided new opportunities to explore the possibility of developing flexible piezoelectric devices with both piezoelectricity and photoluminescence for multifunctional applications. In this study, we prepared a crystalline Pr‐doped perovskite BaTiO 3 (BPTO) film on a flexible mica substrate using the radio‐frequency (RF) sputtering technique. The photoluminescence intensity remarkably increased by about 210% when external mechanical stress was applied to the film. This remarkable increase in photoluminescence is attributed to lattice distortion and a decrease in crystal symmetry. The BPTO film also exhibited reversible and high‐endurance behavior even after 10 3 fatigue bending cycles. Moreover, the BPTO film was utilized as a piezoelectric nanogenerator device, which demonstrated a maximum output voltage of about 2.68 V when external stress was applied through palm tapping. The nanogenerator device yielded an instantaneous output power of 1.80 μ W with an external load resistance of 0.8 M Ω . These versatile and robust properties of the BPTO film demonstrate its potential for future development of lead‐free self‐powered optoelectronic sensing applications, such as artificial intelligence and biomedical devices. Piezoelectricity ; Materials science ; Luminescence ; Doping ; Energy harvesting ; Thin film ; Strain (injury) ; Optoelectronics ; Composite material ; Nanotechnology ; Energy (signal processing) ; Physics Ferroelectric and Piezoelectric Materials ; Advanced Sensor and Energy Harvesting Materials ; Gas Sensing Nanomaterials and Sensors
Authors: Kabiru Ayobami Jimoh | Norhashila Hashim
Source: Advances in food and nutrition research (review, 2024-10-04)
Field: Chemistry — Analytical Chemistry

Recent advances in non-invasive techniques for assessing food quality: Applications and innovations Quality (philosophy) ; Biochemical engineering ; Biology ; Biotechnology ; Engineering Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Meat and Animal Product Quality
Authors: Pan-dong Lin | Junfeng Nie | Wen-dong Cui | Lei He | Shu-gang Cui | Yu‐peng Lu
Source: Acta Materialia (article, 2024-09-15)
Field: Materials Science — Materials Chemistry

Comparative analysis of irradiation-stimulated hardening in the austenite and ferrite phases of F321 stainless steel Materials science ; Austenite ; Metallurgy ; Ferrite (magnet) ; Irradiation ; Hardening (computing) ; Composite material ; Microstructure Fusion materials and technologies ; Microstructure and Mechanical Properties of Steels ; Graphite, nuclear technology, radiation studies
Authors: Xinyu Hu | Hanlin Du | Juan Peng | Huan Hu | Xian Li | Yun Tang | Jiajun Ma | Xu Ye | Junxiao Yang
Source: ACS Applied Polymer Materials (article, 2024-02-15)
Field: Chemistry — Organic Chemistry

Low-Dielectric-Constant Benzocyclobutene-Based Polysiloxane Resins with Excellent Photoimaging Properties With the rapid rise of the Internet of things, high-frequency mobile communications, artificial intelligence, and other application scenarios, demand has been increasing for integrated circuits with a high performance, a low power, and a small size. However, in wafer-level packaging, the size reduction, wafer flatness, defect control, and controllable patterning requirements are already high. At the same time, the high degree of integration makes internal thermal management and signal transmission of the circuits more complex. Thus, the development of application-side photolithographically patternable low-dielectric (or ultralow-dielectric) materials has become a significant topic of interest in the chip industry. The main challenge involves the introduction of photoactive structures with beneficial dielectric properties. Herein, we propose a low-dielectric UV-curable resin with a large concentration of photoactive double-bonding groups in the structure. This low-dielectric resin is prepared by UV/thermal curing of a linear silicone–benzocyclobutene oligomer (BCB-LPS). Oligomeric BCB-LPS is prepared by a simple and efficient hydrolytic polycondensation reaction and then capped. In this manner, a large proportion of double bonds and BCB groups are introduced into the resin, allowing BCB-LPS to be both UV- and heat-cured. The cured BCB-LPS resin has high thermal stability, a high mechanical strength, a low dielectric constant, and a low dielectric loss as well as controllable lithographic patternability. Thus, this resin represents a generation of low-dielectric, lithographically patternable materials. Benzocyclobutene ; Dielectric ; Materials science ; Composite material ; Constant (computer programming) ; Polymer science ; Computer science ; Optoelectronics Photopolymerization techniques and applications ; Silicone and Siloxane Chemistry ; Synthesis and properties of polymers