jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Prerana Pravin Siddheshwar - | Tejal Sharad Funde - | Prof.Mr. Dhonde P.S - | Kolhe S.D -
Source: International Journal For Multidisciplinary Research (article, 2025-02-16)
Field: Chemistry — Physical and Theoretical Chemistry

Molecular and Quantum Mechanics in Drug Design The behavior of nuclei and electrons is described by quantum mechanics, which also provides an explanation of the distribution and motion of molecular interactions. It is essential to comprehend the bonding electronic orbitals of atoms and molecules as well as to characterize the quantized energy levels. Significant progress has been made in the past ten years in applying quantum mechanics (QM) to biological issues that have medicinal implications. The goal of this review paper is to demonstrate how ligand-receptor interactions can be better understood using QM-based techniques. The next step is to apply this knowledge to the structure-based design of novel and powerful inhibitors, like transition state (TS) analogues that mimic the enzyme TS’s structure and physicochemical characteristics. Considering the outcomes and promise that QM has so far expressed. The implementation of QM in structure-based drug design will probably rise given the outcomes and promise shown thus far by QM-based methods in studying biological challenges, turning these formerly prohibitively expensive computations into a regularly used tool for drug design. The idea and uses of quantum mechanics in the pharmaceutical and drug design fields are highlighted in this article. Physics ; Quantum mechanics ; Computer science Various Chemistry Research Topics ; Computational Drug Discovery Methods
Authors: Yifan Yang | Qiang Gao | Cheng Ma | Fanyu Kong | Lu‐Yi Zou | Sean Xiao‐An Zhang | Lan Sheng
Source: Chinese Journal of Chemistry (article, 2025-11-30)
Field: Materials Science — Materials Chemistry

Fine‐Tuning Dual Absorption Enables Fluorans Multicolor Hydrochromic Switching <sup>†</sup> Comprehensive Summary With the growing emphasis on green and sustainable development, the development of low‐energy, environmentally friendly intelligent responsive materials has become an important direction. Among these, hydrochromic molecular switches have attracted considerable attention in recent years due to their mild stimulus (water), excellent reversibility, and ease of integration with other systems. These attributes make them particularly suitable for applications such as rewritable paper, smart labels, and environmental sensors. However, most existing molecular switches exhibit only a single visible absorption band, which inherently restricts their chromatic versatility and necessitates multi‐dye blending to achieve multicolor outputs. To overcome this limitation, we present a rational molecular design strategy based on asymmetric amino modification of fluoran derivatives. By introducing distinct electron‐ donating and hydrophilic amino groups at the asymmetric 2‐ and 6‐positions of the xanthene ring, we successfully constructed a series of high‐performance hydrochromic molecular switches (M1–M3). Upon exposure to water, these molecules undergo a complete ring‐opening isomerization, giving rise to intramolecular dual absorption in the visible region with peak separations exceeding 100 nm. Control experiments and theoretical calculations reveal that the two absorption bands originate from different localized π–π* transitions within the xanthene core, and critically depend on the 2‐position amino substituent to activate the higher‐energy transition channel. This unique electronic architecture enables precise color‐switching behavior, yielding three distinct macroscopic colors: magenta, dark green, and purple‐black. These hydrochromic molecular switches, when immobilized on solid substrates, demonstrate excellent reversibility over more than 50 write–erase cycles and maintain high optical contrast. Furthermore, they are fully compatible with water‐jet printing, allowing for high‐resolution, multicolor patterning on cellulose‐based media for rewritable paper applications. This work not only provides a simple and efficient route to multicolor hydrochromism but also establishes asymmetric amino modification as a general principle for engineering intramolecular dual absorption, offering a new perspective for the molecular design and precise color regulation of next‐generation stimuli‐responsive dyes. Xanthene ; Intramolecular force ; Molecular switch ; Absorption (acoustics) ; Rational design ; Dual (grammatical number) ; Molecule ; Fluorescence Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Polydiacetylene-based materials and applications
Authors: Julia Vinagolu‐Baur
Source: International Journal of Clinical Chemistry and Laboratory Medicine (article, 2025-01-01)
Field: Materials Science — Biomaterials

The Therapeutic Benefits of Biodegradable, Drug-Encapsulated, Polymer-Based Nanoparticles in the Targeted Treatment of Different Skin Cancers According to the American Academy of Dermatology Association, an estimated 9,500 people in the US are diagnosed with skin cancer every day. 1 The three most common types of skin cancer are melanoma, basal cell carcinoma, and squamous cell carcinoma.Less common skin cancers include Merkel cell carcinoma, Sebaceous gland carcinoma, and Kaposi sarcoma. 2 Skin cancer is a public health issue while skin cancer experts do not currently recommend screenings for most people, they do recommend that individuals bring up any noticeable changes to their skin to their primary care physician or dermatologist, as early detection is key to treating skin cancer and preventing its spread. 3ere is a surge in public health efforts to educate the average person on the risks and signs of skin cancer, this is evident in the rise of social media toolkits that share statistics on skin cancer, facts about the dangers of ultraviolet radiation, and recommendations for what types of changes one should bring up with a physician.This is especially crucial as approximately 90% of non-melanoma skin cancers, and 85% of cases of melanoma, are associated with exposure to ultraviolet radiation.While exposure to ultraviolet rays (from the sunlight or indoor tanning beds) is the primary cause of skin cancer, what many people do not know is that it is the most preventable cause of skin cancer, further indicating the importance of public health education. 4However, there is still work to be done in health education.According to a survey from the Centers for Disease Control and Prevention, about 50% of all adults and 65% of white adults ages 18-29 reported experiencing sunburn in the span of one year, highlighting the fact that sun protection measures are still not being observed. 5in cancer, like many other malignancies, is commonly managed with chemotherapy, radiation therapy, or surgical resection--all of which can result in significant side effects and prolonged recovery periods.In recent years, biodegradable nanoparticles have emerged as a novel method for delivering chemotherapeutic agents directly to tumor sites (in situ), offering a more targeted approach that enhances drug efficiency while minimizing systemic toxicity.Although nanoparticle-based therapies have been investigated for various types of skin cancer, this paper, a narrative review of medical literature, aims to evaluate the advantages and limitations of different nanoparticle formulations across distinct cancer types and stages. Drug ; Biodegradable polymer ; Nanoparticle ; Nanotechnology ; Pharmacology ; Materials science ; Medicine ; Polymer ; Composite material Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Cancer Research and Treatment
Authors: Parsa Pishva | Jinyao Tang | Yanlin Zhu | Jochen Lauterbach | Zhenmeng Peng
Source: Green Chemistry (article, 2025-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Highly energy-efficient hydrogenolysis of high-density polyethylene <i>via</i> hydrogen nonthermal plasma reaction engineering Energy-efficient hydrogenolysis of pure and waste HDPE via NTP at ambient conditions achieves complete conversion within minutes into C 1 –C 4 hydrocarbons and waxes, reaching a record 8.2 output/input energy ratio and 2.7 ¢kg −1 electricity cost. Hydrogenolysis ; Nonthermal plasma ; Polyethylene ; Hydrogen ; Catalysis ; Plasma ; High-density polyethylene Surface Modification and Superhydrophobicity ; Plasma Applications and Diagnostics ; Microplastics and Plastic Pollution
Authors: P. K. Sudeep | Dinesh kumar Govindappa | Dileep Kumar Achutha | K. Ajay Kumar
Source: Journal of Emerging Technologies and Innovative Research (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Design and Synthesis of Novel pyrazol 1 carboxamide analogues as potent antioxidant agents A series of novel pyrazol-1-carboxamide derivatives 5(a-g) was efficiently synthesized through a straightforward cycloaddition reaction between various substituted chalcones and semicarbazide under acidic conditions. The structures of all synthesized compounds were confirmed using spectroscopic techniques like IR, ¹H-NMR, ¹³C-NMR, and mass spectrometry. The antioxidant activity was assessed using multiple in vitro assays, by DPPH (2,2-diphenyl-1-picrylhydrazyl) radical scavenging methods. certain compounds 5C, and 5g shows excellent activity toward radical scavenging activity. Antioxidant ; Semicarbazide ; DPPH ; Carboxamide ; Scavenging ; In vitro Synthesis and biological activity
Authors: Yi Zhou | Qing Zhang | Álvaro Mayoral | Peter R. Spackman | Takashi Matsumoto | Jun Li | Julian D. Gale | Michael W. Anderson | Hiroshi Fukuoka | Shōji Yamanaka | Osamu Terasaki
Source: Nature Communications (article, 2025-10-17)
Field: Materials Science — Materials Chemistry

Observation of a guest-free Si46 clathrate-I framework from Ba8-xSi46 upon in situ vacuum heating Silicon and its composites are key materials owing to their extensive use in the semiconductor industry. While the diamond-structured form dominates, other allotropes with superior properties at ambient conditions remain of interest. Toward this, Si<sub>46</sub> clathrate type-I crystals containing alkali/alkaline-earth metals have been extensively studied, but the experimental observation of a guest-free Si<sub>46</sub> structure has been challenging. Using advanced electron microscopy, we show experimental evidence of guest-free clathrate-I Si<sub>46</sub> framework from Ba<sub>8-x</sub>Si<sub>46</sub> under in situ heating. We reveal the stepwise Ba evacuation process, starting with loss of Ba1 from the smaller cages to form Ba<sub>6</sub>Si<sub>46</sub>, followed by removal of Ba2 in larger cages to reach Si<sub>46</sub> that appears in the thin region of the nanocrystal with a thickness around 4-6 nm at 500 °C. Calculations give a quasi-direct bandgap of 1.89 eV and support the preferential evacuation of Ba1. The observation of this guest-free Si<sub>46</sub> framework opens up possibilities for applications in high-speed transistors, optoelectronic devices or solar cell technologies. In situ ; Silicon ; Semiconductor ; Nanocrystal ; Band gap ; Clathrate hydrate ; Ultra-high vacuum ; Thin film Silicon Nanostructures and Photoluminescence ; Nanowire Synthesis and Applications ; Photonic Crystals and Applications
Authors: Corentin Pochet | Tomás Laurent | Mengmeng Wang | Aurelian Rotaru | Koen Robeyns | Yann Garcia | Michael L. Singleton
Source: European Journal of Inorganic Chemistry (article, 2025-02-14)
Field: Chemistry — Organic Chemistry

N,N,N′,N′‐Tetrakis((1<i>H</i>‐Pyrazol‐3‐Yl)methyl)‐1,2‐Ethanediamine Ligands as Versatile Scaffolds for Second Coordination Sphere Design Abstract The polypyrazole‐containing ligands, N,N,N′,N′‐tetrakis((5‐ tert‐ Butyl‐1 H ‐pyrazol‐3‐yl)methyl)‐1,2‐ethanediamine (L1) and N,N,N′,N′‐tetrakis((5‐Phenyl‐1 H ‐pyrazol‐3‐yl)methyl)‐1,2‐ethanediamine (L2) were synthesized and shown to form hexadentate monometallic coordination compounds with Co II , Ni II , Cu II and Zn II metal ions. Exchange studies with the metal ions show binding preference in the order of Ni II &gt;Co II /Cu II &gt;Zn II . The compounds were confirmed by NMR, UV‐Vis studies and the X‐ray crystals structures of [Co(L1)](PF 6 ) 2 , [Ni(L1)](PF 6 ) 2 , [Cu(L1)]ClPF 6 , [Zn(L1)](PF 6 ) 2 , and [Ni(L2)]Cl 2. In the solid state, the arrangement of the bulky pyrazole units leads to the formation of two distinct cationic pockets containing the N−H groups of the pyrazoles. These cationic pockets are found to bind Cl − or PF 6 − counterions through hydrogen bonding and anions titrations revealed good affinity for Cl − and Br − . The compounds can be dehydronated up to two times using mild organic bases, highlighting the potential of these ligands to tune the electronic properties of the metal center. Chemistry ; Coordination sphere ; Coordination complex ; Stereochemistry ; Medicinal chemistry ; Combinatorial chemistry ; Organic chemistry ; Ion ; Metal Synthesis and Characterization of Heterocyclic Compounds ; Synthesis of Tetrazole Derivatives ; Synthesis and biological activity
Authors: Amar Ramesh Rahate
Source: International Journal of Applied and Behavioral Sciences (article, 2025-06-30)
Field: Materials Science — Polymers and Plastics

Ketonic Aldehyde resin and cyclo-olefines study on the making of common conductive paint for different polymer substrates This research investigates the formulation and performance of a common conductive paint system utilizing ketonic aldehyde resin and cyclo olefins, targeting application across diverse polymer substrates. The study aims to address the challenge of achieving uniform electrical conductivity, strong adhesion, and consistent film formation on various plastics such as polypropylene (PP), acrylonitrile butadiene styrene (ABS), and polycarbonate (PC) and Nylone. Ketonic aldehyde resin, known for its excellent film-forming and binding characteristics, was combined with modified cyclo olefins to optimize the resin matrix for conductivity enhancement and substrate compatibility. Conductive pigments such as carbon black and graphite were dispersed into this resin system, and various paint formulations were developed and applied to multiple plastic panels. Key performance metrics—including surface resistivity, crosshatch adhesion, flexibility, and thermal stability—were evaluated. Results demonstrate that the ketonic aldehyde–cyclo olefin resin matrix can serve as a versatile platform for common conductive paints suitable for electrostatic applications across different polymers. This development has potential to streamline coating processes in automotive, electronics, and packaging industries by reducing the need for substrate-specific conductive coatings. Polycarbonate ; Electrical conductor ; Coating ; Polymer ; Conductive polymer ; Olefin fiber ; Substrate (aquarium) ; Carbon black Conducting polymers and applications
Authors: Kengo Watanabe | Keisuke Okamoto | Hiroki Kawakami | Shohei Yoshida | Tomoyuki Kurioka | Chun‐Yi Chen | Chi‐Hua Yu | Yung‐Jung Hsu | Takamichi Nakamoto | Masato Sone | Tso‐Fu Mark Chang
Source: Materials (article, 2025-06-02)
Field: Materials Science — Polymers and Plastics

Polyaniline-Supported Atomic-Level Pt and Pt-Au Clusters as Catalytic Electrodes in Propanol Oxidation Noble metals are widely recognized for their ability to catalyze the electro-oxidation of organic compounds, with smaller particle sizes significantly enhancing electrocatalytic activity. In this study, catalytic electrodes decorated with atomic-level platinum and Pt-Au clusters were fabricated using cyclic atomic-metal electrodeposition. The interactions between the iminium (protonated imine) groups in emeraldine salt polyaniline (PANI) and metal chloride complexes in the electrolyte enabled precise control over the cluster size and composition. The electrocatalytic activity of these electrodes for propanol oxidation was systematically evaluated using cyclic voltammetry (CV). Notably, PANI electrodes decorated with odd-numbered atomic-level Pt clusters exhibited higher peak oxidation currents compared to even-numbered clusters, revealing a unique even-odd effect. For atomic-level Pt-Au clusters, the catalytic activity was significantly influenced by the sequence of Pt and Au deposition, with PANI-Au<sub>1</sub>Pt<sub>3</sub> achieving the highest catalytic activity (35.34 mA/cm<sup>2</sup>). Bi-metallic clusters consistently outperformed mono-metallic clusters, and clusters containing only one Pt atom demonstrated superior catalytic activity. These findings provide valuable insights into the design of high-performance catalytic electrodes by leveraging atomic-level control of the cluster size, composition, and deposition sequence, paving the way for advanced applications in electrochemical sensors. Polyaniline ; Catalysis ; Propanol ; Materials science ; Electrode ; Chemical engineering ; Chemistry ; Composite material ; Polymer ; Physical chemistry ; Organic chemistry ; Polymerization Conducting polymers and applications ; Electrochemical sensors and biosensors ; Electrochemical Analysis and Applications
Authors: Giacomo Provinciali | Manuel Serrano‐Ruiz | Jonathan Filippi | Beatrice Muzzi | Martina Banchelli | Stefano Caporali | Maurizio Peruzzini | Giovanni Barcaro | Susanna Monti | Maria Caporali
Source: International Journal of Hydrogen Energy (article, 2025-10-20)
Field: Materials Science — Materials Chemistry

A striking interfacial interaction between Cu2O and black phosphorus boosts solar-to-hydrogen conversion We designed a high-performance photocatalyst by a selective in situ growth of Cu 2 O nanoparticles (NP) on the surface of black phosphorus (BP) nanosheets. Our ad-hoc procedure for generating Cu 2 O-BP nanohybrids, counting on a careful choice of the reducing agents and the reaction conditions, ensured the unaltered integrity of BP nanosheets and prevented the over-oxidation to Cu(II) or the reduction to Cu(0). Additionally, an improved ambient stability of BP was ascertained once embedded in the Cu 2 O-BP nanohybrid. By integrating the latter with TiO 2 NPs, a new ternary photocatalyst was obtained, outperforming pristine TiO 2 in the photocatalytic hydrogen production rate more than one hundred times. Next to the characterization of the materials, an in-depth study of the newly created interfaces, Cu 2 O-BP and TiO 2 –Cu 2 O-BP, was carried out at the multiscale atomistic level by joining quantum chemistry and classical reactive molecular dynamics simulations, allowing an explicit evaluation of the electronic band alignment and the investigation of Cu 2 O NPs formation and interfacial H 2 evolution. • Surface functionalization of black phosphorus (BP) with nanostructured Cu 2 O. • Integration of BP-Cu 2 O with TiO 2 and study of the opto-electronic properties. • Solar-to-hydrogen conversion resulted much higher for the ternary hybrid respect with bare TiO 2 . • Computational study unravels the interfacial interactions in TiO 2 –Cu 2 O-BP and evidences the formation of an S-Scheme. Ternary operation ; Black phosphorus ; Photocatalysis ; Phosphorus ; Characterization (materials science) ; Catalysis ; Nanoparticle ; Surface modification Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques ; Advanced Condensed Matter Physics
Authors: Shuaiqiang Zhao | Mengke Li | Zhizhi Li | Zhiqiang Yang | Hanbing He | Yingbo Lv | Mingming Yao | Bao Li | Shi-Tong Zhang | Haichao Liu | Shi‐Jian Su | Bing Yang
Source: ChemRxiv (preprint, 2025-04-07)
Field: Materials Science — Materials Chemistry

Efficient Pure Organic Near-Infrared Room-Temperature Phosphorescence based on n/π Orbital Decoupling Developing pure organic room-temperature phosphorescence (RTP) materials remains an enormous challenge, especially for efficient near-infrared (NIR) RTP materials. Herein, a functional unit combination strategy is employed to design a series of pure organic molecules, in which benzo[c][1,2,5]thiadiazole (BZT) serves as the main luminescent core of RTP, while the folded units are responsible for spin–orbit coupling (SOC) enhancement and emission redshift. By integrating both rigid and flexible folded units into the BZT core, we observe the n/π orbital decoupling between the folded units and the BZT core. This orbital decoupling facilitates significant interplay between orbital angular momentum and heavy-atom effect, maximizing the SOC. As a result, a molecule functionalized with thianthrene and phenyl selenide demonstrates efficient NIR RTP emission, which exhibits a maximum RTP wavelength at 705 nm and a high RTP efficiency of 10.25%, surpassing most of the reported pure organic NIR RTP materials. As an emitter, its doped organic light-emitting diode (OLED) device demonstrates excellent NIR electroluminescence with a maximum external quantum efficiency of 1.21%. To our knowledge, this work not only reports the first example of pure organic NIR phosphorescent OLED, but also reveals a n/π orbital decoupling strategy for designing highly efficient pure organic RTP materials. Phosphorescence ; Decoupling (probability) ; Infrared ; Materials science ; Photochemistry ; Optoelectronics ; Chemistry ; Physics ; Optics ; Fluorescence Luminescence and Fluorescent Materials ; Analytical Chemistry and Sensors ; Organic Light-Emitting Diodes Research
Authors: P. R. Suresha | Rachna Maria Kurian | Arun Torris | Ajay Khairnar | Sapna Ravindranathan | P. R. Rajamohanan | Manohar V. Badiger | Bernhard Wolf
Source: Journal of Applied Polymer Science (article, 2025-12-23)
Field: Chemistry — Physical and Theoretical Chemistry

Insight Into the Influence of Salinity on Flow and Flocculation Behavior of Acrylamide‐Based Cationic Polyelectrolyte ABSTRACT The viscometric behavior of aqueous solutions of acrylamide and acrylamidopropyl trimethylammonium chloride copolymers (AM‐co‐APTMAC) with varying cationic content under different salinity conditions was studied. Viscometric measurements were employed to determine intrinsic viscosity and quantify the influence of electrostatic interactions on chain conformation. Rheology experiments were performed to probe dynamic flow behavior under shear to obtain insights into polyelectrolyte viscoelastic properties under conditions mimicking industrial processes. Viscometric and rheology data analysis is augmented with insights from NMR relaxation and pulsed field gradient NMR diffusion experiments. Further, flocculation of kaolin suspensions was studied using aqueous solutions of AM‐co‐APTMAC copolymers with different charge fractions in the presence and absence of salt. The physicochemical insights on the behavior of AM‐co‐APTMAC polyelectrolytes in solution from this study could be relevant in practical applications, such as plants that use seawater or in cases where the ionic strength of suspensions is high due to salinity in the medium. Polyelectrolyte ; Rheology ; Aqueous solution ; Flocculation ; Cationic polymerization ; Ionic strength ; Viscoelasticity ; Viscosity ; Ionic bonding Electrostatics and Colloid Interactions ; Surfactants and Colloidal Systems ; Coagulation and Flocculation Studies