jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Haofan Yang | Qianhui Wang | Zhiwei Wang | Charlotte L Stern | Randall Q. Snurr | Joseph T. Hupp
Source: ChemRxiv (article, 2026-03-22)
Field: Chemistry — Inorganic Chemistry

Coulombic Metal-Organic Frameworks Assembled from π-Stacked Organic Nodes and Polyoxometalate Inorganic Linkers Metal-organic frameworks (MOFs) are typically constructed by forming coordination bonds between inorganic nodes and organic linkers. Here we present an alternative framework chemistry that does not rely on coordination bonding but instead exploits proton-transfer-facilitated Coulombic and hydrogen-bonding interactions. Protonation of basic amine molecules by acidic Keggin-type polyoxometalates (POMs) generates complementary organic cations and inorganic anions that rapidly self-assemble into crystalline frameworks at room temperature upon simple solution mixing. Solvent acidity modulates proton transfer and charge balance, thereby controlling amine-POM stoichiometry and packing modes and driving a structural evolution from π-stacked organic arrays (CouMOF-1) to a MOF-like node-linker network (CouMOF-2) and ultimately to a continuous POM-stacked phase (CouMOF-3). The intermediate phase, CouMOF-2, comprises a primitive cubic (pcu) net in which π-stacked organic molecules serve as 6-connected supramolecular organic nodes bridged by 2-connected POM clusters, producing a MOF-like topology without coordination bonding and representing a rare inversion of the conventional inorganic-node/organic-linker architecture of MOFs. These materials exhibit different sulfide oxidation activities and selectivities, highlighting solvent-controlled assembly as a route to tuning structure-function relationships. This assembly strategy extends to diverse amine monomers and polyoxometalates, and the synthetic simplicity together with the large chemical space of amine-POM combinations highlights organic-inorganic acid-base assembly as a versatile route to crystalline ionic frameworks that use non-directional Coulombic interactions to generate ordered framework architectures, without resorting to coordination chemistry. Supramolecular chemistry ; Protonation ; Polyoxometalate ; Molecule ; Crystal engineering ; Ionic bonding ; Metal-organic framework ; Ionic liquid ; Monomer Metal-Organic Frameworks: Synthesis and Applications ; Polyoxometalates: Synthesis and Applications ; Zeolite Catalysis and Synthesis
Authors: Salik Ahmed | Paolo Sospiro | Michelangelo-Santo Gulino | Maurizio Laschi | Dario Vangi | Daniele Bregoli
Source: Sustainability (article, 2026-03-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hybrid Energy Storage Systems as Circular and Sustainable Enablers for Electric Mobility: A Comparative Assessment of Batteries and Supercapacitors Electric vehicles (EVs) represent a key pathway toward reducing greenhouse gas emissions and fossil fuel dependence. Although significant advances have been achieved in energy storage technologies for EVs, a structured comparative assessment that jointly evaluates batteries, supercapacitors, and their hybridisation remains lacking. This review addresses that gap by systematically comparing lithium-ion, lead-acid, and nickel-based batteries with electrochemical double-layer capacitors (EDLCs), pseudocapacitors, and hybrid capacitors across ten performance and sustainability criteria. A literature-informed scoring framework, supplemented by sensitivity analysis under alternative weighting scenarios, is employed to rank the technologies. Particular attention is given to Hybrid Energy Storage Systems (HESS), which combine the high energy density of lithium-ion batteries with the high power density and long cycle life of supercapacitors. The review synthesises evidence that HESS can improve overall energy efficiency by up to 20% and extend battery lifetime by 30–50%, thereby reducing raw-material extraction, electronic waste, and lifecycle cost. Second-life pathways and circular-economy implications are discussed in depth. The findings demonstrate that neither batteries nor supercapacitors alone can satisfy the full spectrum of EV energy demands; instead, their integration within HESS offers the most balanced, sustainable, and economically viable solution. This work provides actionable insights for engineers, policymakers, and stakeholders engaged in next-generation sustainable mobility. Supercapacitor ; Energy storage ; Battery (electricity) ; Greenhouse gas ; Capacitor ; Fossil fuel ; Sustainability ; Life-cycle assessment ; Energy management Supercapacitor Materials and Fabrication ; Electric and Hybrid Vehicle Technologies ; Electric Vehicles and Infrastructure
Authors: Silvia Pezzola | N. Schultz | Brandon C. Knott | Prof. Mariano Venanzi | Federica Sabuzi | Pierluca Galloni
Source: The Journal of Physical Chemistry A (article, 2026-02-12)
Field: Chemistry — Inorganic Chemistry

Accurate Prediction of pKb in Amines: Validation of the CAM-B3LYP/6-311+G(d,p)/SMD Model Amines play several key roles in chemistry and biology and are involved in numerous industrial processes, often with significant economic impacts. Recently, amines are also garnering interest as catalysts for polymer synthesis and for CO<sub>2</sub> fixation, incentivizing the need to rapidly design and screen new amino compounds. Hence, developing reliable methods to predict their physicochemical properties, e.g., the base dissociation constant (pKb), is pivotal. Here, a density functional theory (DFT)-based approach was employed to compute the pKb of substituted amines, exploring the impact of several key parameters, including (i) the number of explicit water molecules at the reaction center, (ii) the van der Waals (vdW) surface, and (iii) solvent polarizability. In previous work, it was determined that including two explicit water molecules at the reaction center resulted in highly accurate pKb estimates for primary amines. Here, we find that including a third water molecule at the reaction center is essential for accurate pKb for secondary and tertiary amines. The revised methodology was then applied to a wider selection of amines, obtaining a minimum average error (MAE) < 0.4. This result represents an extension of our "easy-to-use method," a simple and direct DFT approach exploiting CAM-B3LYP/SMD/6-311G+(d,p) to compute pKb without <i>post facto</i> modifications. Molecule ; van der Waals force ; Dissociation (chemistry) ; Solvent ; Key (lock) ; Density functional theory ; Catalysis Asymmetric Hydrogenation and Catalysis ; Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Kamal Kumar | Abhishek Dhasmana | Abhishek K. Mishra
Source: Scientific Reports (article, 2026-04-09)
Field: Materials Science — Materials Chemistry

A multifunctional 2D goldene monolayer with strain-sensitive optoelectronic and thermoelectric properties Goldene, a two-dimensional (2D) monolayer (ML) of gold (Au) atoms, has recently gained attention due to its distinctive structural and electronic features. Driven by the possibility of modifying material properties through strain engineering, this work explores the structural, electrical, optical, and thermoelectric properties of goldene ML using density functional theory (DFT). Both the pristine ML and its response under applied biaxial mechanical strain (compressive and tensile) are systematically analyzed. Our results show that goldene remains metallic under all applied biaxial strains, with no band gap opening, while strain induces notable modifications in its electronic density- of -states and transport properties. Goldene exhibits a strong low-energy reflectivity peak, reaching 0.55 under - 10% compressive strain and 0.37 under + 10% tensile strain, highlighting the tunability of its optical response via strain engineering. The static refractive index increases from 0.74 (unstrained) to 0.77 under - 10% compressive strain, while tensile strain reduces it to 0.71, indicating that strain can effectively tune its optical confinement and dielectric response. Power factor (PF) is strongly enhanced under compressive strain, reaching a maximum of 9.10 × 10<sup>11</sup> W/mK<sup>2</sup>s at -2% strain and 300 K, nearly an order of magnitude higher than the pristine value of 1.3 × 10<sup>11</sup> W/mK<sup>2</sup>s, highlighting the effectiveness of strain engineering for thermoelectric optimization. *corresponding author: akmishra@ddn.upes.ac.in (email). Strain (injury) ; Thermoelectric effect ; Strain engineering ; Monolayer ; Ultimate tensile strength ; Band gap ; Seebeck coefficient ; Tensile strain 2D Materials and Applications ; Graphene research and applications ; Topological Materials and Phenomena
Authors: Mary Oluwaferanmi Olajesu | Segun Michael Abegunde
Source: Discover Chemistry. (article, 2026-01-26)
Field: Materials Science — Materials Chemistry

Ecofriendly synthesis and characterization of CuO nanoparticles from Blighia sapida pods for antimicrobial applications The increasing interest in green nanotechnology has driven research into environmentally sustainable methods for nanoparticles synthesis. In this study, Blighia sapida (ackee) seed pod extract was employed as a bio-reductant and stabilizing agent for the green synthesis of copper oxide (CuO) nanoparticles (NPs). The biosynthesis was indicated by a colour change during reaction and confirmed through multiple characterization techniques including UV–Visible spectroscopy, Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDX), scanning electron microscopy (SEM), dynamic light scattering (DLS), and transmission electron microscopy (TEM). The nanoparticles exhibited strong absorbance at 333 nm. FTIR analysis confirmed the presence of functional groups such as O–H, C = O, C–O–C, and Cu–O bonds. XRD and TEM analyses revealed monoclinic CuO nanoparticles with crystallite sizes of 6.21 nm and 3.51 nm, respectively, while DLS revealed a hydrodynamic size of 57.38 nm with a PDI of 0.471, indicating moderate polydispersity. The biosynthesized CuO nanoparticles displayed significant antibacterial activity against both Gram-negative (Escherichia coli, Pseudomonas aeruginosa, Klebsiella pneumoniae, Proteus penneri) and Gram-positive (Staphylococcus aureus, Streptococcus pyogenes) bacteria. Notably, Gram-negative strains showed greater susceptibility, attributed to their thinner and more permeable cell walls. This study demonstrates the viability of using B. sapida seed pods—an agricultural waste product—for eco-friendly CuO nanoparticles synthesis, highlighting its potential for sustainable antimicrobial applications. Nanoparticle ; Dynamic light scattering ; Fourier transform infrared spectroscopy ; Transmission electron microscopy ; Absorbance ; Antimicrobial ; Silver nanoparticle ; Monoclinic crystal system Copper-based nanomaterials and applications ; Nanoparticles: synthesis and applications ; Coagulation and Flocculation Studies
Authors: Davor Juretić | Branka Bruvo Mađarić
Source: Preprints.org (preprint, 2026-01-13)
Field: Chemistry — Physical and Theoretical Chemistry

Enzyme Catalytic Parameters and Evolution across the Dissipation Plane Enzyme performance parameters, including the turnover number and specificity constant, exhibit remarkable diversity due to biological evolution and natural selection. In some bacterial and human enzymes, catalytic efficiencies approach fundamental physical limits, underscoring the importance of physical constraints on enzymatic function. A deeper understanding of these constraints, particularly in far-from-equilibrium irreversible processes, is therefore essential for rational enzyme engineering. Such constraints are most naturally addressed within the frameworks of nanothermodynamics and stochastic thermodynamics, which remain relatively unfamiliar to much of the molecular biology community. Recent theoretical and experimental advances indicate that classical enzyme kinetic parameters are not independent, but are systematically linked to energetic dissipation. In particular, enzymes appear to occupy a characteristic dissipation plane defined by entropy production, reflecting the coupled influence of thermodynamic principles and evolutionary selection. In this review, we synthesize evidence across diverse enzyme families demonstrating correlated increases in housekeeping dissipation, evolutionary divergence, and enzymatic performance. Together, these findings support dissipation as a physically grounded parameter that connects enzyme kinetics, biological evolution, and nonequilibrium thermodynamics. Dissipation ; Non-equilibrium thermodynamics ; Entropy (arrow of time) ; Enzyme ; Dissipative system ; Thermal management of electronic devices and systems ; Entropy production thermodynamics and calorimetric analyses ; ATP Synthase and ATPases Research ; Advanced Thermodynamics and Statistical Mechanics
Authors: Martin Weis
Source: Materials (article, 2026-04-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ohmic Contact Resistance in Wide-Bandgap and Ultrawide-Bandgap Power Semiconductors: From Fundamental Physics to Interface Engineering Ohmic contact resistance is a persistent and increasingly dominant bottleneck limiting the practical performance of wide-bandgap (WBG) and ultrawide-bandgap (UWBG) power semiconductor devices. This review provides a comprehensive and comparative treatment of specific contact resistivity (ρc) phenomena across five material systems—4H-SiC, GaN, β-Ga2O3, AlN/AlGaN, and diamond—spanning fundamental contact physics, characterization methodology, material-specific state of the art, device context, and advanced engineering strategies. A semi-empirical scaling analysis establishes that the minimum achievable ρc increases by approximately one order of magnitude per 0.8–1.0 eV increase in bandgap, arising from the interplay of Fermi-level pinning, increasing carrier effective mass, and decreasing achievable near-surface doping concentration. The best demonstrated ρc values range from ~3 × 10−8 Ω·cm2 for GaN epitaxially regrown contacts to ~8 × 10−5 Ω·cm2 for direct AlN metallization. The transition from alloyed to regrown contacts in GaN—delivering two orders of magnitude improvement—is identified as the paradigm model for UWBG contact development, with β-Ga2O3 most immediately positioned to follow this trajectory. Key challenges include the absence of p-type doping in β-Ga2O3, near-complete Fermi-level pinning in AlN, and the unsolved shallow-donor problem in diamond. Recommendations for standardized ρc measurement protocols and priority research directions are presented. Ohmic contact ; Contact resistance ; Doping ; Bottleneck ; Scaling ; Strain engineering ; Semiconductor ; Electrical contacts ; Power semiconductor device Ga2O3 and related materials ; GaN-based semiconductor devices and materials ; Silicon Carbide Semiconductor Technologies
Authors: James Melrose
Source: Developmental Neurobiology (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Roles for Electrochemical Proton Gradients in Mitochondrial Energy Production and Neurosensory Processes in Health and Disease This study reviews the roles of proton electrochemical gradients in ubiquitous mitochondrial energy production systems in cellular activation and functions in neurosensory signaling. Proton electrochemical gradients crucially shaped the evolution of life. The emergence of the proton-motive force in mitochondria was fundamental in energy production and central to the function of eukaryotic cells. Dysfunctional mitochondria, however, result in impaired formation of proton gradients and a wide spectrum of diseases. This is particularly prominent in tissues with high energetic demands, such as muscle and nervous tissues. Oxidant stress generated by dysfunctional proton conductance in the brain results in Alzheimer's and Parkinson's disease, muscular sclerosis, amyotrophic sclerosis, and Huntington's disease. In these disorders, oxidative stress, protein misfolding, and neuroinflammation lead to dysfunctional neuronal activity, neuronal damage, and death. Advancements in nanozyme-engineered synthetic enzymes offer a promising innovative approach to the treatment of these disorders. Nanozymes target proton conductance and the oxidant species they generate, scavenging oxygen free radicals and restoring redox balance, and offer neuronal protection and functional recovery of brain tissues. Neural injury and associated neurological diseases affect almost 1 billion people globally, so there is a clear need to develop effective methods that stimulate neural repair and regeneration. Glycosaminoglycans with proton capture and transport properties regulate intercellular signaling processes, synaptic functions, and cellular communication. Electroconductive hydrogels are showing impressive results in neural repair and regeneration. Glycosaminoglycans, particularly keratan sulfate, show useful electroconductive proton capture and transport properties, suggesting they may be worth evaluation in such procedures. Oxidative stress ; Neuroinflammation ; Electrochemical gradient ; Mitochondrion ; Proton transport ; Reactive oxygen species ; Axon ; Oxidative phosphorylation ; Intracellular Advanced Nanomaterials in Catalysis ; Supramolecular Self-Assembly in Materials ; Mitochondrial Function and Pathology
Authors: Aleyna Lumsden | Amalia-Sofia Piticari | Amar Rai | Zhiyuan Ding | Stefan Lohmann | S. Liu | Zoltan Takats | Adam J. Nelson | Angus I. Kirkland | Marcus Gallagher-Jones | Béla Paizs
Source: ChemRxiv (article, 2026-03-03)
Field: Chemistry — Spectroscopy

Integrating Ion Mobility–Resolved Tandem Mass Spectrometry and Microcrystal Electron Diffraction for Structural Elucidation Determining the three-dimensional structures of small molecules in complex mixtures remains challenging because current strategies typically require physical isolation and amounts of material that are inaccessible for many components.Here we demonstrate a reciprocal structure-determination strategy that integrates ion mobility-resolved high-resolution tandem mass spectrometry (IMS-HRMS-MS/MS) with microcrystal electron diffraction (MicroED/3DED), enabling chemically consistent three-dimensional structures from sub-microgram quantities.Analysis of a synthetic reaction mixture reveals multiple isomeric products with distinct gas-phase fragmentation and ion-mobility behaviour.Mechanistically grounded modelling of fragmentation pathways and collision cross sections constrains viable three-dimensional molecular geometries in the gas phase, while MicroED independently resolves the structure of a crystallographically accessible isomer.Crucially, gas-phase-derived geometries enable molecular replacement against MicroED data, establishing direct transfer of structural information between the two techniques.Together, IMS-HRMS-MS/MS and MicroED provide complementary structural projections whose integrated interpretation defines molecular structure, offering a general framework for small-molecule structure elucidation directly from complex heterogeneous mixtures using minimal material. Ion ; Mass spectrometry ; Analytical Chemistry (journal) ; Tandem mass spectrometry ; Electron diffraction ; Diffraction Mass Spectrometry Techniques and Applications ; Enzyme Structure and Function ; Ion-surface interactions and analysis
Authors: Davor Juretić | Branka Bruvo Mađarić
Source: International Journal of Molecular Sciences (article, 2026-02-10)
Field: Chemistry — Physical and Theoretical Chemistry

Enzyme Catalytic Parameters and Evolution Across the Dissipation Plane Enzyme performance parameters, including the turnover number and specificity constant, exhibit remarkable diversity due to biological evolution and natural selection. In some bacterial and human enzymes, catalytic efficiencies approach fundamental physical limits, underscoring the importance of physical constraints on enzymatic function. A deeper understanding of these constraints, particularly in far-from-equilibrium irreversible processes, is therefore essential for rational enzyme engineering. Such constraints are most naturally addressed within the frameworks of nanothermodynamics and stochastic thermodynamics, which remain relatively unfamiliar to much of the molecular biology community. Recent theoretical and experimental advances indicate that classical enzyme kinetic parameters are not independent, but are systematically linked to energetic dissipation. In particular, enzymes appear to occupy a characteristic dissipation plane defined by entropy production, reflecting the coupled influence of thermodynamic principles and evolutionary selection. In this review, we synthesize evidence across diverse enzyme families demonstrating correlated increases in housekeeping dissipation, evolutionary divergence, and enzymatic performance. Together, these findings support dissipation as a physically grounded parameter that connects enzyme kinetics, biological evolution, and nonequilibrium thermodynamics. Dissipation ; Non-equilibrium thermodynamics ; Enzyme ; Entropy (arrow of time) ; Dissipative system ; Entropy production ; Thermal management of electronic devices and systems thermodynamics and calorimetric analyses ; ATP Synthase and ATPases Research ; Advanced Thermodynamics and Statistical Mechanics
Authors: Kaido Siimon | Õie Renata Siimon | Risto Nahksepp | Ahto Kangur
Source: Research Square (preprint, 2026-03-31)
Field: Chemistry — Organic Chemistry

Tree species identification based on ATR-FTIR spectra in case of extensive intraspecies spectral variations Pattern recognition (psychology) ; Pairwise comparison ; Hardwood ; Hyperspectral imaging ; Classifier (UML) ; Support vector machine ; Tree (set theory) ; Identification (biology) ; Generalization Wood and Agarwood Research ; Remote Sensing and LiDAR Applications ; Spectroscopy and Chemometric Analyses
Authors: Neda Alaei | Bahareh Rahimian Zarif | Nahid Haghnazari
Source: Research Square (preprint, 2026-03-26)
Field: Materials Science — Materials Chemistry

Fluorescence-Based Detection of Raloxifene Using Green-Synthesized Carbon Quantum Dots from Acer monspessulanum: Optimization via Experimental Design and Machine Learning Detection limit ; Robustness (evolution) ; Carbon quantum dots ; Quantum dot ; Fluorescence ; Repeatability ; Reproducibility ; Nanomaterials ; Linear range Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications