jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: J. Buldyreva | Kathleen Stehlin | S. N. Yurchenko | Elizabeth R. Guest | Jonathan Tennyson
Source: The Astrophysical Journal Supplement Series (article, 2025-01-01)
Field: Chemistry — Spectroscopy

Semiclassical Estimates of Pressure-induced Line Widths for Infrared Absorption in Hot (Exo)planetary Atmospheres Abstract Because of elevated temperatures and high fluxes of stellar radiation irreproducible in laboratory conditions, molecules and molecular ions found or expected in exoplanetary atmospheres are generally poorly characterized from the viewpoint of their spectroscopic line-shape parameters; in many cases, there are no data at all. Advanced theoretical approaches (classical, semiclassical, and quantum mechanical), without mentioning their high computational cost, are also impracticable due to the lack of potential energy surfaces. To fill this gap of crucially missing line-broadening parameters, we provide estimated values issued from a simple rotationally independent semiclassical expression. Only the index related to the leading long-range interaction term, molecular masses and kinetic diameters, as well as temperature are used as input parameters. A wide range of absorbers and perturbation by He, Ar, H 2 , N 2 , O 2 , CO, NO, CO 2 , H 2 O, CH 4 , and NH 3 as well as self-perturbation are considered. The explicit temperature dependence T −0.5 allows calculations to be limited to the single reference temperature of 296 K; for other temperatures a simple scaling can be used. The full set of line-broadening coefficients obtained with various possible values of kinetic diameters is provided by the new Collisional Line-broadening Parameters database, which is specifically designed for this purpose. “Midvalue” (or more recent) kinetic diameters are retained to create one-value line-broadening data required to populate the ExoMol database. A way to generate rotationally dependent line widths is proposed. Semiclassical physics ; Kinetic energy ; Perturbation (astronomy) ; Line (geometry) ; Mean kinetic temperature ; Perturbation theory (quantum mechanics) ; Scaling ; Atomic physics ; Infrared ; Physics ; Ion ; Potential energy ; Spectral line ; Quantum ; Chemistry ; Computational physics ; Quantum mechanics Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Advanced Chemical Physics Studies
Authors: Andrew Milligan | I. Hook | C. Frohmaier | M Smith | G. Dimitriadis | Young-Lo Kim | K. Maguire | A. Möller | M. Nicholl | S. J. Smartt | J. Storm | M. Sullivan | Elmo Tempel | P. Wiseman | L. P. Cassará | R. Demarco | Alexander Fritz | Jiachen Jiang
Source: Monthly Notices of the Royal Astronomical Society (article, 2025-08-28)
Field: Chemistry — Analytical Chemistry

Testing and combining transient spectral classification tools on 4MOST-like blended spectra ABSTRACT With the 4-metre Multi-Object Spectroscopic Telescope (4MOST) expected to provide an influx of transient spectra when it begins observations in early 2026 we consider the potential for real-time classification of these spectra. We investigate three extant spectroscopic transient classifiers: the Deep Automated Supernova and Host classifier (dash), Next Generation SuperFit (ngsf), and SuperNova IDentification (snid), with a focus on comparing the completeness and purity of the transient samples they produce. We manually simulate fibre losses critical for accurately determining host contamination and use the 4MOST Exposure Time Calculator to produce realistic, 4MOST-like, host-galaxy contaminated spectra. We investigate the three classifiers individually and in all possible combinations. We find that a combination of dash and ngsf can produce a supernova (SN) Ia sample with a purity of 99.9 per cent, while successfully classifying 70 per cent of SNe Ia. However, it struggles to classify non-SN Ia transients. We investigate photometric cuts to transient magnitude and the transient’s fraction of total fibre flux, finding that both can be used to improve non-SN Ia transient classification completeness by 8–44 per cent with SNe Ibc benefitting the most and superluminous (SL) SNe the least. Finally, we present an example classification plan for live classification and the predicted purities and completeness across five transient classes: Ia, Ibc, II, SL, and non-SN transients. We find that it is possible to classify 75 per cent of input spectra with $&amp;gt;$70 per cent purity in all classes except non-SN transients. Precise values can be varied using different classifiers and photometric cuts to suit the needs of a given study. Physics ; Transient (computer programming) ; Spectral line ; Stellar classification ; Astrophysics ; Astronomy Spectroscopy and Chemometric Analyses
Authors: J. Li | Tie Jun Cui
Source: Advanced Materials Technologies (article, 2025-02-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Controlling Stochastic Electromagnetic Process by Dynamically Random Coding Metasurface Abstract Random signals are pervasive and play a crucial role in both information science and technology. Traditionally, research on random signals has been concentrated on the circuit domain, focusing on aspects like random signal generation and filtering techniques. However, the random electromagnetic field in the wave domain lacks effective methods to manipulate it, though it is a prevalent form of random signal that permeates the cosmic background. Here, the proposal is to generate and directly manipulate random electromagnetic signals (RES) by presenting a dynamically random coding metasurface (DRCM). For this target, a probabilistic framework to analyze DRCM and uncover principles to control the RES process is developed. In specific, three techniques for RES manipulations, including code mutation, inheritance, and shift operations, to generate the desired RES properties are proposed. The experimental results validate these theoretical concepts. This work establishes a theoretical foundation for studying the metasurfaces within the probability domain and offers fundamental methods for achieving RES manipulation. Besides generating RES, the proposed coding metasurface can also implement many other functionalities because of its reprogrammable nature, and hence it can be readily applied to practical applications in wireless communication, cryptography, and radar technology. Stochastic process ; Coding (social sciences) ; Computer science ; Stochastic geometry ; Mathematics ; Statistics Metamaterials and Metasurfaces Applications ; Advanced Optical Imaging Technologies ; Advanced Wireless Communication Technologies
Authors: G.V. Tsiklauri | Runsheng Zheng | Nicole Kabella | Polina Prokofeva | Christopher J. Pynn | Bernhard Küster
Source: Journal of Proteome Research (article, 2025-09-03)
Field: Chemistry — Spectroscopy

High-Performance Proteomics Using Nano-, Capillary-, and Microflow Chromatographic Separations Current applications of mass-spectrometry-based proteomics range from single-cell to body fluid analysis, each presenting very different demands regarding sensitivity or sample throughput. Additionally, the vast molecular complexity of proteomes and the massive dynamic range of protein concentrations in these biological systems require highly performant chromatographic separations in tandem with the high speed and sensitivity afforded by modern mass spectrometers. In this study, we focused on the chromatographic aspect and, more specifically, systematically evaluated proteome analysis performance across a wide range of chromatographic flow rates (0.3-50 μL/min) and associated column diameters using a Vanquish Neo HPLC coupled online to a Q Exactive HF-X mass spectrometer. Serial dilutions of HeLa cell line digests were used for benchmarking, and the total analysis time from injection to injection was intentionally fixed at 60 min (24 samples per day). The three key messages of the study are that (i) all chromatographic flow rates are suitable for high-quality proteome analysis, (ii) capLC (1.5 μL/min) is a very robust, sensitive, and quantitative alternative to nLC for many applications, and (iii) showcased proteome, phosphoproteome, and drug proteome data provide sound empirical guidance for laboratories in selecting appropriate chromatographic flow rates and column diameters for their specific applications. Chromatography ; Capillary action ; Proteomics ; Nano- ; Chemistry ; Materials science Advanced Proteomics Techniques and Applications ; Protein purification and stability ; Mass Spectrometry Techniques and Applications
Authors: Xin Liang | Jiang Tian | Weihong Dai | Sai Xu
Source: Agronomy (article, 2025-02-17)
Field: Chemistry — Analytical Chemistry

Dual-Channel Co-Spectroscopy–Based Non-Destructive Detection Method for Fruit Quality and Its Application to Fuji Apples Visible/near-infrared spectroscopy is widely used for non-destructive fruit quality detection, but the high cost of spectrometers (400–1100 nm range) in sorting equipment limits its accessibility. This study proposes a dual-channel co-spectroscopy method to address this issue. Using apples’ soluble solids content as the research target, a dual-channel platform was constructed to optimize parameters for full-transmission spectral signal acquisition. Spectral data were collected using dual channels (400–700 nm and 700–1100 nm bands, separated by filters) and a single channel (400–1100 nm range). Preprocessing methods (MSC, SNV, FD, SD, SG) and feature extraction algorithms (CARS, SPA, UVE) were applied, followed by PLSR modeling. The dual-channel method with Raw spectrum + FD + CARS + PLSR achieved optimal results, with R2v = 0.88, RMSEP = 0.39 for the 400–700 nm band, and R2v = 0.94, RMSEP = 0.33 for the 700–1100 nm band. The single-channel method with Raw spectrum + MSC + CARS + PLSR achieved R2v = 0.90, RMSEP = 0.36. These findings validate dual-channel co-spectroscopy as a cost-effective, accurate solution for non-destructive fruit quality detection, providing a practical approach to reduce spectrometer costs and enhance sorting system efficiency. Dual (grammatical number) ; Spectroscopy ; Quality (philosophy) ; Channel (broadcasting) ; Horticulture ; Environmental science ; Analytical Chemistry (journal) ; Chemistry ; Computer science ; Biology ; Environmental chemistry ; Physics ; Telecommunications ; Art Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Water Quality Monitoring and Analysis
Authors: Brais Rodríguez García | Jesús Algaba | Felipe J. Blas | Martı́n Pérez-Rodrı́guez | Manuel M. Piñeiro
Source: Energy & Fuels (article, 2025-05-14)
Field: Chemistry — Spectroscopy

Monitoring Hydroquinone Clathrates in Molecular Simulation Using Local Bond Order Parameters Hydroquinone clathrates (HQ clathrates) are highly structured crystalline materials with promising application in carbon separation and sequestration, and also in hydrogen storage. In this study, molecular simulation techniques are employed to analyze the structure of β-HQ clathrates using local bond order parameters. The methodology is based on the definition by Steinhardt and Lechner-Dellago of the averaged bond order parameters, which allow a precise differentiation between solid and liquid phases. Using molecular dynamics simulations, we evaluate the role of guest molecules such as CO<sub>2</sub> and CH<sub>4</sub> in the stability and formation of clathrates. In this study, we determine and test an optimal combination of bond order parameters (<i>q̅</i> <sub>12</sub>-<i>q̅</i> <sub>8</sub>) capable of accurately characterizing phase transitions with a classification error of less than 0.001%. The proposed method is able to qualitatively and quantitatively discern the membership of each molecule to the different phases during the crystallization and dissociation processes, demonstrating its effectiveness in the study of the dynamics of HQ clathrate at different pressure and temperature conditions. The results of this work provide a solid and applicable theoretical framework intended to further provide insight into the nucleation process of this system, contributing to its understanding. Hydroquinone ; Molecular dynamics ; Order (exchange) ; Computational chemistry ; Chemistry ; Statistical physics ; Computer science ; Materials science ; Biological system ; Physics ; Organic chemistry Mass Spectrometry Techniques and Applications ; Advanced NMR Techniques and Applications ; Supramolecular Chemistry and Complexes
Authors: Marcel Weichel | Martin Reder | Simon Daubner | Julian Klemens | David Burger | Philip Scharfer | Wilhelm Schabel | Britta Nestler | Daniel Schneider
Source: Physical Review Materials (article, 2025-03-26)
Field: Materials Science — Materials Chemistry

Modeling the drying process in hard carbon electrodes based on the phase-field method The present work addresses the simulation of pore emptying during the drying of battery electrodes. For this purpose, a model based on the multiphase-field (MPF) method is used, since it is an established approach for modeling and simulating multiphysical problems. A model based on phase fields is introduced that takes into account fluid flow, capillary effects, and wetting behavior, all of which play an important role in drying. In addition, the MPF method makes it possible to track the movement of the liquid-air interface without computationally expensive adaptive mesh generation. The presented model is used to investigate pore emptying in real hard carbon microstructures. For this purpose, the microstructures of real dried electrodes are used as input for the simulations. The simulations performed here demonstrate the importance of considering the resolved microstructural information compared to models that rely only on statistical geometry parameters such as pore size distributions. The influence of various parameters such as different microstructures, fluid viscosity, and the contact angle on pore emptying are investigated. In addition, this work establishes a correlation between the capillary number and the breakthrough time of the solvent as well as the height difference of the solvent front at the time of breakthrough. The results indicate that the drying process can be optimized by doping the particle surface, which changes the contact angle between the fluids and the particles. Materials science ; Process (computing) ; Carbon fibers ; Field (mathematics) ; Electrode ; Phase (matter) ; Engineering physics ; Composite material ; Chemical engineering ; Physical chemistry ; Computer science ; Organic chemistry Solidification and crystal growth phenomena ; Metallurgical Processes and Thermodynamics ; Crystallization and Solubility Studies
Authors: Juno Nam | Sulin Liu | Gavin Winter | KyuJung Jun | Soojung Yang | Rafael Gómez‐Bombarelli
Source: Nature Machine Intelligence (article, 2025-10-16)
Field: Materials Science — Materials Chemistry

Flow matching for accelerated simulation of atomic transport in crystalline materials SPARK (programming language) ; Diffusion ; Benchmark (surveying) ; Scalability ; Atomic units ; Molecular dynamics ; Flow (mathematics) ; Lithium (medication) ; Anisotropy Nuclear Materials and Properties ; Radioactive element chemistry and processing ; Catalytic Processes in Materials Science
Authors: P. C. Zhang | D. W. Baker | Minghu Song | Jinbo Bi
Source: Drug Discovery Today (review, 2025-06-23)
Field: Materials Science — Materials Chemistry

Unraveling the potential of diffusion models in small-molecule generation Small molecule ; Diffusion ; Pharmaceutical sciences ; Chemistry ; Drug discovery ; Molecule ; Computational biology ; Nanotechnology ; Biology ; Pharmacology ; Materials science ; Biochemistry ; Physics ; Organic chemistry ; Thermodynamics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Electron Microscopy Techniques and Applications
Authors: Ndumiso Vukile Mdlovu | Ruey‐Shin Juang | Wayne Lo | Kuen‐Song Lin
Source: Journal of the Taiwan Institute of Chemical Engineers (article, 2025-01-25)
Field: Materials Science — Biomaterials

Hydrolysis-assisted synthesis of magnetic iron oxide-silica/poly(methacrylic acid) nanocomposites for pH- and thermo-responsive doxorubicin delivery Methacrylic acid ; Nanocomposite ; Hydrolysis ; Iron oxide ; Oxide ; Chemistry ; Chemical engineering ; Poly(methacrylic acid) ; Doxorubicin ; Materials science ; Polymer chemistry ; Nuclear chemistry ; Organic chemistry ; Nanotechnology ; Copolymer ; Polymer Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Iron oxide chemistry and applications
Authors: Peng Liu | Yan-Rui Liu | Hui Ruan | Yujue Wang | Fuqiu Ma | Mingbo Ji
Source: Desalination (article, 2025-05-27)
Field: Chemistry — Inorganic Chemistry

Amine-functionalized polyether ether ketone prepared by simple solvothermal method for high-efficiency removal of uranium Amine gas treating ; Ketone ; Uranium ; Ether ; Chemistry ; Organic chemistry ; Combinatorial chemistry ; Materials science ; Metallurgy Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Thermal and Kinetic Analysis
Authors: Nashra Sheraz | Afzal Shah | Syed Sakhawat Shah
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Nanosensor for the detection of bromothymol blue dye and its removal from wastewater by sustainable methods This study introduces the environmentally friendly synthesis of Ag<sub>2</sub>O, TiO<sub>2</sub>, and Ni-doped SnO<sub>2</sub> nanoparticles (NPs) and their application in detecting and removing bromothymol blue (BTB) dye from wastewater. The unique electronic properties and quantum size effects of NPs allow them to surpass conventional materials. Characterization of the synthesized nanoparticles was conducted through spectroscopic and voltammetric techniques. TiO<sub>2</sub> NPs, in conjunction with amine-functionalized multiwalled carbon nanotubes (NH<sub>2</sub>-fMWCNTs) enhanced the sensitivity of the transducer, while electrochemical impedance spectroscopy confirmed effective charge transport through the designed sensing platform. The sensor was found to exhibit the qualities of repeatability, specificity, and reproducibility, achieving a detection limit of 0.1 nM for BTB dye. For wastewater purification from BTB, Ag<sub>2</sub>O NPs were employed as a photocatalyst and the photocatalytic degradation monitored with electronic absorption spectroscopy revealed a 92% degradation of BTB dye within 30 minutes. Furthermore, Ni-doped SnO<sub>2</sub> NPs were utilized for the adsorptive removal of the dye, demonstrating a maximum adsorption capacity of 90.90 mg g<sup>-1</sup>. The adsorption mechanism adhered to the Langmuir model at lower BTB concentrations and the Freundlich model at higher concentrations, with kinetics aligning with the intra-particle diffusion model. This research underscores the promise of electrocatalytic and photocatalytic nanomaterials as scalable, sustainable, and eco-friendly approaches to combat water pollution. Bromothymol blue ; Wastewater ; Nanosensor ; Environmentally friendly ; Chemistry ; Pulp and paper industry ; Environmental science ; Nanotechnology ; Materials science ; Environmental engineering ; Chromatography ; Engineering Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Electrochemical Analysis and Applications
Authors: Ruiqi Wang | Hengjie Shi | Yanli Sun | Xi Zhang | Caizhu Liu | Yuhua Wu | Jianbo Wu | Hui Zhang | Hongcun Bai
Source: Journal of Fuel Chemistry and Technology (article, 2025-04-01)
Field: Chemistry — Inorganic Chemistry

Preparation and hydrogen storage properties of metal-organic framework UiO-66: Comparison of microwave and conventional hydrothermal preparation Chemistry ; Hydrothermal circulation ; Microwave ; Metal-organic framework ; Hydrogen storage ; Metal ; Hydrogen ; Hydrothermal reaction ; Inorganic chemistry ; Chemical engineering ; Organic chemistry ; Telecommunications Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Chemical Synthesis and Characterization
Authors: Leon Klein | Atharva Kelkar | Aleksander E. P. Durumeric | Yaoyi Chen | Cecilia Clementi | Frank Noé
Source: The Journal of Chemical Physics (article, 2025-09-09)
Field: Materials Science — Materials Chemistry

Operator forces for coarse-grained molecular dynamics Coarse-grained (CG) molecular dynamics simulations extend the length and time scales of atomistic simulations by replacing groups of correlated atoms with CG beads. Machine-learned coarse-graining (MLCG) has recently emerged as a promising approach to construct highly accurate force fields for CG molecular dynamics. However, the calibration of MLCG force fields typically hinges on force matching, which demands extensive reference atomistic trajectories with corresponding force labels. In practice, atomistic forces are often not recorded, making traditional force matching infeasible on pre-existing datasets. Recently, noise-based kernels have been introduced to adapt force matching to the low-data regime, including situations in which reference atomistic forces are not present. While this approach produces force fields that recapitulate slow collective motion, it introduces significant local distortions due to the corrupting effects of the noise-based kernel. In this work, we introduce more general kernels based on normalizing flows that substantially reduce these local distortions while preserving global conformational accuracy. We demonstrate our method on small proteins, showing that flow-based kernels can generate high-quality CG forces solely from configurational samples. Force field (fiction) ; Molecular dynamics ; Matching (statistics) ; Hinge ; Operator (biology) ; Conservative force ; Dynamics (music) ; Calibration Machine Learning in Materials Science ; Protein Structure and Dynamics ; Block Copolymer Self-Assembly
Authors: Ramakrishnan Jayasekaran | Alireza Mahmoudi | Jothi S. M. L. Narasimhan | Farshid Sadeghi | Roger England | Ning Ren
Source: Engineering Failure Analysis (article, 2025-06-05)
Field: Materials Science — Metals and Alloys

Hydrogen Diffusion, Effusion, and Tensile Fatigue of AISI 52100 Steel Materials science ; Metallurgy ; Ultimate tensile strength ; Diffusion ; Hydrogen ; Composite material ; Chemistry ; Thermodynamics Hydrogen embrittlement and corrosion behaviors in metals ; Microstructure and Mechanical Properties of Steels ; Fatigue and fracture mechanics
Authors: Babak Ahmadi | Eghbal Sahraei
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2025-09-01)
Field: Chemistry — Analytical Chemistry

Combined effects of ion type and asphaltene chemistry on static and dynamic oil–brine interfacial behavior and pore-scale recovery mechanisms Asphaltene ; Brine ; Chemistry ; Ion ; Chemical engineering ; Chromatography ; Organic chemistry Petroleum Processing and Analysis ; Hydrocarbon exploration and reservoir analysis ; Enhanced Oil Recovery Techniques