jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiaoping Han | Adel Najar | Noureddine Amrane | El Hadi Sadki | Deepa Jithin | Zhiyuan Wang | Zongsheng Zhang | Maamar Benkraouda
Source: International Journal of Energy Research (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Interplay of Nb and Native Defects on the n‐Type Characteristics of Nb‐Doped SnO <sub>2</sub> : A Hybrid Functional Study Nb‐doped SnO 2 with native defects has been systematically investigated using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional method, aiming at an in‐depth understanding of the interplay between native defects and Nb dopant, as well as the associated influences on the n‐type characteristics of Nb‐doped SnO 2 . First, we examine a Nb substitution for Sn (Nb Sn ) in a 3 × 3 × 5 SnO 2 supercell and find that the transition level of the substitutional Nb between the 1+ and neutral states lies within the conduction band, inducing n‐type conduction (the calculated electrical conductivity is in the order of 10 3 Ω −1 cm −1 ). Simultaneously, the Nb substitution does not destroy the optical transparency of SnO 2 , as it neither narrows the band gap nor introduces deep gap states, thereby accounting well for the experimentally observed n‐type transparent conductivity in Nb‐doped SnO 2 . Furthermore, the interplay between the Nb dopant and native defects is examined through introducing them into the above doped system. It is revealed that, compared to other defects, the oxygen vacancy ( V O ) preferentially coexists with Nb due to strong mutual attraction, leading to the formation of Nb‐ V O association. Such a dopant–defect complex drives the V O ‐induced localized charges (at the Sn atoms surrounding V O ) to disperse to the faraway Sn atoms, helping to preserve the n‐type characteristics of Nb‐doped SnO 2 . Efforts have been made to address the thermodynamic and kinetic stabilities of the Nb‐ V O complex in SnO 2 . This study provides valuable insights for a better understanding of the n‐type characteristics of Nb‐doped SnO 2 . Dopant ; Doping ; Band gap ; Conductivity ; Thermal conduction ; Oxygen ; Vacancy defect ; Hybrid functional ; Density functional theory ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors ; Thin-Film Transistor Technologies
Authors: Mirza Galib | Mohammad Badhon
Source: Research Square (preprint, 2026-02-02)
Field: Materials Science — Materials Chemistry

Understanding the solvent effect on ion-pair dissociation at the air-waterinterface by machine learning interatomic potential Dissociation (chemistry) ; Ab initio ; Solvation ; Ab initio quantum chemistry methods ; Solvent effects ; Solvent Machine Learning in Materials Science ; Spectroscopy and Quantum Chemical Studies ; Advanced Chemical Physics Studies
Authors: Oussama Riouchi | Mohamed El Boutaybi | Zakariae Abbaoui | Rachid Touzani
Source: BIO Web of Conferences (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Homogeneous Catalysis and Enzyme Mimics Catecholase, Phenoxazine Synthase and Tyrosinase Pathways Biomimetic catalysis is a paradigmatic approach to overcoming the gulf between nature’s enzymic efficiency and synthetically obtained diversity. Synthetic catalysts now achieve high selectivity in significant chemical transformations from organic synthesis to medicinal chemistry by exactly imitating enzyme active site structure and mechanism-dependent properties. Remarkably, catecholase and tyrosinase analogs have enabled green oxidation routes that are more efficient than conventional high-energy-sucking processes. Advances in porous materials—particularly metal-organic frameworks (MOFs) and covalent organic frameworks (COFs)—extend catalytic recyclability and mild-condition reactivity further, typically employing ambient oxygen and water solvents to minimize the environmental impact. Beyond chemical synthesis, biomimetic nanozymes are revolutionizing biomedicine. These systems offer stable, tunable alternatives to natural enzymes in diagnostic analysis, oxidative stress relief, and targeted drug delivery, which address age-old therapeutics specificity challenges. However, critical issues remain, including deactivation of catalysts under working conditions and scalability issues. Recent advances combine computational modeling, ligand engineering, and hybrid bio-inorganic architectures to optimize stability and activity. This review synthesizes state-of-the-art developments in homogeneous and enzyme-mimetic catalysts, emphasizing their mechanistic diversity and applications. We critically evaluate outstanding limitations—reaction selectivity and industrial compatibility—while outlining future directions. The integration of biomimetic principles can redefine sustainable chemistry, from industrial processes to future medicines, and emphasize its pivotal position in addressing global scientific and environmental issues. Catalysis ; Tyrosinase ; Homogeneous ; Organic synthesis ; Enzyme catalysis ; Biocatalysis ; Ligand (biochemistry) ; Selectivity Advanced Nanomaterials in Catalysis ; Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Salaheldin Elabiad
Source: Journal of Sustainable Engineering & Green Technologies (article, 2026-01-07)
Field: Materials Science — Materials Chemistry

FROM WASTE TO WONDER: SUSTAINABLE PATHWAYS IN NANOMATERIAL DESIGN AND UTILIZATION Nanotechnology has emerged as a transformative field, offering unprecedented opportunities across medicine, energy, agriculture, and environmental remediation. However, conventional nanomaterial synthesis often relies on hazardous chemicals, high-energy processes, and organic solvents, generating toxic waste and contributing to environmental degradation. The rise of green nanotechnology addresses these challenges by promoting eco-friendly synthesis routes, utilization of renewable feedstocks, and conversion of waste materials into high-value nanomaterials. This review explores waste-derived nanomaterials from agricultural residues, industrial by-products, and biomass, emphasizing their potential in circular economy frameworks. It highlights plant-mediated, microbial, enzymatic, and green physicochemical synthesis methods, detailing mechanisms, advantages, and limitations. The multifunctional applications of sustainable nanomaterials are examined, including environmental remediation, renewable energy, biomedicine, and agriculture. Furthermore, the review discusses challenges in scalability, reproducibility, toxicity assessment, and regulatory compliance, proposing strategies for integrating life-cycle assessment, AI-driven optimization, and safe-by-design principles. The synthesis of functional nanomaterials from waste streams exemplifies the convergence of innovation and sustainability, demonstrating that industrial and agricultural waste can be transformed into technological wonders. The review concludes with perspectives on future research, emphasizing industrial scalability, environmental safety, and regulatory harmonization. Hazardous waste ; Sustainable development ; Circular economy ; Transformative learning ; Renewable energy ; Sustainability ; Industrial ecology ; Agriculture Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Magnesium Oxide Properties and Applications
Authors: Fabiola Liscio | A. Fondacaro | Gaetana Petrone | Federico Chianese | Jasper Rikkert Plaisier | Sara Fiori | Orlando Castellano | Alice Apponi | Nicolò Galvani | Verónica Montes García | Veronica Valentini | S. Iacobucci | Damiano Ricciarelli | Giuseppe Fisicaro | Antonino Lamagna | Giovanni Vinai | E. Placidi | Alessandro Bellucci | D.M. Trucchi | P. Samorì | A. Ruocco | Samuel Lara Avila | Andrea Liscio
Source: Small (article, 2026-02-19)
Field: Materials Science — Materials Chemistry

Liquid‐Processed 2D Aromatic Amorphous Carbon: Defect Engineering and Universal Transport Scaling Liquid-processed 2D aromatic amorphous carbons are emerging as a new materials platform in which distorted sp<sup>2</sup> networks combine scalability with unconventional electronic transport. Here, we report a deterministic pathway to produce graphene-derived amorphous 2D carbon thin films by combining the water processability of graphene oxide with rapid thermal quenching. During heating, the stepwise removal of oxygen groups generates vacancies and topological defects; rapid traversal of this regime prevents structural recovery and yields a kinetically trapped quasi-amorphous phase, termed quenched reduced graphene oxide (qRGO). XPS and UPS confirm that qRGO maintains predominantly sp<sup>2</sup> bonding, indicating a distorted aromatic network rather than a transition to sp<sup>3</sup>-rich amorphous carbon. Correlative structural and spectroscopic analyses reveal suppressed long-range order and boundary-like defect character in qRGO, contrasting with the vacancy-type defects of nanocrystalline reduced graphene oxide (RGO). Transport measurements show that RGO retains partial coherence and weak localization, whereas qRGO evolves into a strongly disordered regime governed by variable-range hopping. Despite these differences, both systems collapse onto a universal power-law scaling of resistivity. These results demonstrate that thermal-kinetic control of oxygen-driven defect formation provides a scalable route to functional 2D amorphous carbon films. Graphene ; Amorphous solid ; Amorphous carbon ; Oxide ; Nanocrystalline material ; Scaling ; Crystallite ; Carbon fibers Graphene research and applications ; Covalent Organic Framework Applications ; Surface Chemistry and Catalysis
Authors: Martin Vondrák | William J. Baldwin | Gábor Csányi | Karsten Reuter | Johannes T. Margraf
Source: ChemRxiv (article, 2026-02-24)
Field: Materials Science — Materials Chemistry

Integrating Charge Equilibration with Equivariant Machine-Learning Interatomic Potentials Charge (physics) ; Equivariant map ; Action (physics) ; Work (physics) Machine Learning in Materials Science ; Neural Networks and Reservoir Computing ; Quantum Mechanics and Non-Hermitian Physics
Authors: Philipp Dominik Engel
Source: heiDOK (Heidelberg University) (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Quantum-Chemical Investigations In Homogeneous Catalysis This thesis describes examples of the use of quantum-chemical calculations to investigate reaction mechanisms in homogeneous catalysis. Four projects are examined: two illustrate catalysis by main group elements and two focus on transition metal catalysis. In the first project, an organocatalytic isomerization of exo- to endo-vinylene carbonates was investigated. The catalyst system is a mixture of an organic base and phenol. Density functional theory (DFT) calculations revealed a ring-opening mechanism with a ring-opened ketone intermediate, which is experimentally isolable. For substrates bearing an aryl substituent, a ring-retaining pathway is accessible as well, which proceeds without the involvement of phenol. Based on this knowledge, a control experiment was designed, yielding further evidence for the ring-opening mechanism. The second project focused on the mechanistic investigation of a Cu(II)-catalyzed aniline synthesis from aryl chlorides in aqueous ammonia. DFT investigations showed that deprotonation of an initial Cu(II)-ammine complex yields the active form of the catalyst, a Cu(II)-amido complex. The aniline formation proceeds via a nucleophilic aromatic substitution mechanism. Product liberation proceeds by subsequent ligand exchanges. These results led to the design of spectroscopic control experiments, giving indications for the deprotonated Cu(II)-amido complex. In the third project, the reaction of acetylene with formaldehyde was investigated, selectively yielding propargyl alcohol while suppressing the second reaction to butynediol. Optimization studies established a Cu(I) catalyst with a cheap and air-stable phenanthroline ligand. Quantum-chemical investigations on phenylacetylene conducted in this work suggest that the reaction mechanism is preferably mediated by a mononuclear active species. The mechanism was transferred to the acetylene system. Kinetic modeling indicated that the selectivity to propargyl alcohol primarily results from concentration effects. The fourth project describes computational studies for a bismuth-catalyzed C−N coupling. Experimentally, a mixture of a C−N and a C−O coupled product was observed, where the selectivity depends on the catalyst. Detailed DFT studies showed that the reductive elimination is the selectivity-determining step. Multiple pathways were found for the reductive elimination, with the energetic order depending on the catalyst. Statistical modeling was performed to achieve an interpretable multivariate linear regression model. The model enabled the analysis of how ligand electronic and steric properties affect reductive elimination by stabilizing a cationic substructure. Phenylacetylene ; Deprotonation ; Catalysis ; Propargyl alcohol ; Aniline ; Homogeneous catalysis ; Acetylene ; Reaction mechanism ; Aryl Catalytic Cross-Coupling Reactions ; Synthesis and Characterization of Pyrroles ; Catalytic Alkyne Reactions
Authors: Maureen Kitheka | Yan Jing | Yan Yao | Puja Goyal
Source: ChemRxiv (article, 2026-03-03)
Field: Chemistry — Organic Chemistry

EFFICIENT ORGANIC MOLECULAR CRYSTAL STRUCTURE PREDICTION USING THE DENSITY FUNCTIONAL TIGHT-BINDING METHOD Over the years, computational crystal structure prediction (CSP) for organic molecules has thrived as an area of research, spanning various scientific disciplines, and having significant applications in industries such as pharmaceuticals and agrochemicals.Within the field of batteries, redox-active organic materials (ROMs) such as quinones have received increased attention as promising electrode materials for rechargeable batteries.However, experimental determination of the crystal structure of intermediate species formed during the discharge/charge cycle can often be challenging.Incomplete X-ray diffraction patterns can also lead to difficulties in crystal structure determination for ROMs used in batteries.Use of a semiempirical electronic structure method for CSP helps to avoid force field reparameterization for different species, sometimes with complex electronic structure, formed during battery operation.It also helps to significantly lower the computational cost compared to the widely used density functional theory (DFT).In this study, we report the success of a CSP algorithm based on a combination of the particle swarm optimization (PSO) method, as implemented in the CALYPSO software, with third-order density functional tight-binding (DFTB3), a DFT-based semiempirical method.Accompanied by data postprocessing using DFT, this method enables correct identification of the most stable crystal structures of organic molecules with different kinds of intermolecular interactions ranging from hydrogen bonding to p-stacking.We also report the experimental crystal structure of pyrene-4,5,9,10-tetrone, a molecule studied intensively for application in organic batteries, and predict its crystal structure correctly using our method.Our findings emphasize the potential of this approach for CSP of different classes of organic molecules, including quinones.Additionally, they establish the foundation for future CSP studies of other organic molecules utilized in rechargeable batteries. Crystal (programming language) ; Crystal structure ; Density functional theory ; Molecule ; Crystal structure prediction ; Organic molecules Supramolecular Chemistry and Complexes ; Calcium Carbonate Crystallization and Inhibition ; Crystallization and Solubility Studies
Authors: Wenxiao Zhang | Rong Huang | Wen Luo | Xiaojing Si | Dongmei Deng | Liqiang Luo
Source: Molecules (article, 2026-04-09)
Field: Materials Science — Materials Chemistry

Application of Single-Atom Nanozymes in the Detection of Small Biomolecules: A Review Single-atom nanozymes (SANs) with atomically dispersed metal sites show great potential in small biomolecule detection. This review first summarizes SAN synthesis (wet chemistry, atomic layer deposition, etc.), structural features (tunable coordination, metal-carrier interactions), and catalytic mechanisms (synergistic effects, d-band modulation). Afterwards, this review focuses on the applications of SANs in detecting small biomolecules, including glucose, glutathione, uric acid, ascorbic acid, hydrogen peroxide, and dopamine via colorimetry, fluorescence, and electrochemistry. Challenges such as matrix interference and stability, along with future directions in flexible electronics and clinical translation, are discussed, aiming to advance SAN-based detection technologies. Biomolecule ; Atomic layer deposition ; Matrix (chemical analysis) ; Ascorbic acid ; Electronics Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Dipanjan Sen | Harikrishnan Ravichandran | Safdar Imam | Subir Ghosh | Krishnendu Mukhopadhyay | Md Yasir Bashir | Thomas S. Ie | Vlastimil Mazánek | Jan Luxa | Chen Chen | Joan M. Redwing | Zdenek Sofer | Shubham Sahay | Mercouri G. Kanatzidis | Saptarshi Das
Source: Nature Communications (article, 2026-02-16)
Field: Materials Science — Materials Chemistry

van der Waals dielectrics for threshold engineering in two-dimensional field effect transistors Two-dimensional (2D) semiconductors are promising for next-generation field-effect transistors (FETs), but their integration into complementary-metal-oxide-semiconductors (CMOS) logic is hindered by improper threshold voltages ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub><mml:mrow><mml:mi>V</mml:mi></mml:mrow> <mml:mrow><mml:mi>t</mml:mi> <mml:mi>h</mml:mi></mml:mrow> </mml:msub> </mml:math> ), leading to excessive power consumption. While past efforts have focused on improving gate electrostatics and near-ideal subthreshold swing ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>S</mml:mi> <mml:mi>S</mml:mi></mml:math> ), systematic <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub><mml:mrow><mml:mi>V</mml:mi></mml:mrow> <mml:mrow><mml:mi>t</mml:mi> <mml:mi>h</mml:mi></mml:mrow> </mml:msub> </mml:math> engineering in 2D FETs remains unexplored. Here, we investigate high-κ van der Waals (vdW) dielectrics including metal oxyhalides such as LaOBr, BiOBr, and BiOCl, and bimetallic thiophosphates such as LiInP<sub>2</sub>S<sub>6</sub> (LIPS), LiInP<sub>2</sub>Se<sub>6</sub> (LIPSe) and CuInP<sub>2</sub>S<sub>6</sub> (CIPS), and demonstrate that bimetallic thiophosphates enable programmable and non-volatile <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub><mml:mrow><mml:mi>V</mml:mi></mml:mrow> <mml:mrow><mml:mi>t</mml:mi> <mml:mi>h</mml:mi></mml:mrow> </mml:msub> </mml:math> tuning in both n-type monolayer MoS<sub>2</sub> and p-type bilayer WSe<sub>2</sub> FETs. Leveraging ion-mediated <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub><mml:mrow><mml:mi>V</mml:mi></mml:mrow> <mml:mrow><mml:mi>t</mml:mi> <mml:mi>h</mml:mi></mml:mrow> </mml:msub> </mml:math> tuning, we realize 2D CMOS inverters with nearly three orders of magnitude reduction in static power while maintaining high switching speed. Combining experiments with industry-compatible SPICE modeling, we identify an optimal <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub><mml:mrow><mml:mi>V</mml:mi></mml:mrow> <mml:mrow><mml:mi>t</mml:mi> <mml:mi>h</mml:mi></mml:mrow> </mml:msub> </mml:math> window that minimizes power with negligible delay overhead, enabling built-in power gating and improved power-performance-area metrics without additional sleep transistors. van der Waals force ; Transistor ; Power gating ; Field-effect transistor ; Dielectric ; Threshold voltage ; Semiconductor ; Logic gate ; Power (physics) 2D Materials and Applications ; Topological Materials and Phenomena ; Electronic and Structural Properties of Oxides
Authors: Eider Garate-Perez | Kerman López de Calle-Etxabe | Oihana Garcia | Borja Calvo | Meritxell Gómez-Omella | Jon Lambarri
Source: ArXiv.org (article, 2026-02-17)
Field: Materials Science — Materials Chemistry

Adaptive Uncertainty-Guided Surrogates for Efficient phase field Modeling of Dendritic Solidification The high computational cost of phase field simulations remains a major limitation for predicting dendritic solidification in metals, particularly in additive manufacturing, where microstructural control is critical. This work presents a surrogate model for dendritic solidification that employs uncertainty-driven adaptive sampling with XGBoost and CNNs, including a self-supervised strategy, to efficiently approximate the spatio-temporal evolution while reducing costly phase field simulations. The proposed adaptive strategy leverages model uncertainty, approximated via Monte Carlo dropout for CNNs and bagging for XGBoost, to identify high-uncertainty regions where new samples are generated locally within hyperspheres, progressively refining the spatio-temporal design space and achieving accurate predictions with significantly fewer phase field simulations than an Optimal Latin Hypercube Sampling optimized via discrete Particle Swarm Optimization (OLHS-PSO). The framework systematically investigates how temporal instance selection, adaptive sampling, and the choice between domain-informed and data-driven surrogates affect spatio-temporal model performance. Evaluation considers not only computational cost but also the number of expensive phase field simulations, surrogate accuracy, and associated $CO_2$ emissions, providing a comprehensive assessment of model performance as well as their related environmental impact. Latin hypercube sampling ; Adaptive sampling ; Monte Carlo method ; Sampling (signal processing) ; Field (mathematics) ; Surrogate model ; Particle swarm optimization ; Phase (matter) Solidification and crystal growth phenomena ; Additive Manufacturing Materials and Processes ; Machine Learning in Materials Science
Authors: Anurag Tyagi | Rita Kumari | Rekha Gupta | Chhaya Ravi Kant | Kuldeep Mishra
Source: Scientific Reports (article, 2026-03-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electrochemical studies on Cocos nucifera (coconut hair oil) derived carbon soot as an electrode material for EDLC application using non-aqueous NaPF6 electrolyte Cocos nucifera (Coconut hair oil) was burned using wick-and-oil technique (gas-phase combustion) known as flame synthesis method to obtain carbon soot for electrode material. Synthesized carbon soot was chemically activated using optimized ratio of activating agents ZnCl2 (1:1, wt. /wt.) and KOH (1:2, wt./wt.), followed by thermal treatment at 900 °C. XRD analysis showed that the coconut oil-derived carbon soot (CoCS) has a crystallite size of ~ 1.92 nm with an interlayer spacing of 3.62 Å. After chemical activation, the crystallite size slightly altered only, while a small increase in interlayer spacing was observed (3.65 Å for ZnCl₂ activation and 3.71 Å for KOH activation), revealing subtle structural modification of the carbon framework. SEM analysis revealed a well-connected microporous network with reduced agglomerate size after activation, while EDAX confirmed increased carbon content following chemical treatment. BET results showed a substantially enhanced surface area and mesoporous structure of the KOH-activated CoCS, leading to favorable pathways for electrolyte ion transport. Among the studied samples, KOH-activated CoCS demonstrated the best electrochemical performance, delivering a specific capacitance of ~ 176 F g⁻¹, with an energy density of ~ 6.11 Wh kg⁻¹ and a maximum power density of ~ 395 W kg⁻¹. The simple synthesis route, favorable structural characteristics, and competitive electrochemical performance highlight the potential of coconut oil-derived carbon soot as a scalable and sustainable electrode material for EDLC and other energy storage applications. Electrode ; Electrolyte ; Electrochemistry ; Soot ; Carbon fibers Supercapacitor Materials and Fabrication ; Electrochemical sensors and biosensors ; Advanced oxidation water treatment