jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xinxin Li | Wen Xu | Zizhen Zhou | Jingming Shi | Hanyu Liu | Yue‐Wen Fang | Cui, Wenwen | Li, Yinwei | Miguel A. L. Marques
Source: ArXiv.org (preprint, 2025-11-06)
Field: Materials Science — Materials Chemistry

High-Tc superconductivity above 130 K in cubic MH4 compounds at ambient pressure Hydrides have long been considered promising candidates for achieving room-temperature superconductivity; however, the extremely high pressures typically required for high critical temperatures remain a major challenge in experiment. Here, we propose a class of high-Tc ambient-pressure superconductors with MH4 stoichiometry. These hydrogen-based compounds adopt the bcc PtHg4 structure type, in which hydrogen atoms occupy the one-quarter body-diagonal sites of metal lattices, with the metal atoms acting as chemical templates for hydrogen assembly. Through comprehensive first-principles calculations, we identify three promising superconductors, PtH4, AuH4 and PdH4, with superconducting critical temperatures of 84 K, 89 K, and 133 K, respectively, all surpassing the liquid-nitrogen temperature threshold of 77 K. The remarkable superconducting properties originate from strong electron-phonon coupling associated with hydrogen vibrations, which in turn arise from phonon softening in the mid-frequency range. Our results provide crucial insights into the design of high-Tc superconductors suitable for future experiments and applications at ambient pressure. Superconductivity ; Ambient pressure ; Hydrogen ; Room-temperature superconductor ; Metal ; Metallic hydrogen ; Softening Hydrogen Storage and Materials ; High-pressure geophysics and materials ; Inorganic Fluorides and Related Compounds
Authors: Yanping Liu | Yu‐Cheng Gu | Ting Bao | Ning Mao | Shudan Jiang | Liang Liu | Dandan Guan | Yanru Li | H.Q. Zheng | Canhua Liu | Kenji Watanabe | Takashi Taniguchi | Wenhui Duan | Jinfeng Jia | Shengwei Jiang | Xiaoxue Liu | Yang Zhang | Tingxin Li | Can Li | Shiyong Wang
Source: Quantum Frontiers (article, 2025-09-25)
Field: Materials Science — Materials Chemistry

Real-space study of monolayer hBN encapsulated bilayer MoTe2 devices Abstract Molybdenum ditelluride (MoTe 2 ) has recently emerged as a quantum material platform, especially exhibiting the fractional quantum anomalous Hall (FQAH) effect and unconventional superconductivity in its twisted bilayer configuration. However, a deep understanding of the strong many-body correlations and superconductivity in this system requires systematic real-space studies of the electronic and structural properties of few-layer MoTe 2 by scanning tunneling microscopy (STM). This remains challenging due to the high air-sensitivity of MoTe 2 and the difficulties associated with STM device fabrication. Here, we adopted an encapsulation strategy employing monolayer hexagonal boron nitride (hBN) that enabled atomic-scale characterization of air-sensitive MoTe 2 devices via scanning probe techniques. This approach allowed us to probe both natural and twisted bilayer MoTe 2 (tMoTe 2 ) (with twist angle $\theta = 2.35^{\circ}$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mi>θ</mml:mi> <mml:mo>=</mml:mo> <mml:msup> <mml:mn>2.35</mml:mn> <mml:mo>∘</mml:mo> </mml:msup> </mml:math> ) directly while preserving their intrinsic electronic states. Our high-resolution scanning tunneling spectroscopy (STS) measurements detected the extremely weak valence band at the K-valley, in agreement with large-scale density functional theory (DFT) calculations. This work not only establishes a framework for studying air-sensitive quantum materials but also provides fundamental insights into moiré-engineered correlated and topological states in van der Waals heterostructures. Scanning tunneling microscope ; Bilayer ; Monolayer ; Scanning tunneling spectroscopy ; van der Waals force ; Density functional theory ; Superconductivity ; Valence (chemistry) ; Quantum tunnelling 2D Materials and Applications ; MXene and MAX Phase Materials ; Topological Materials and Phenomena
Authors: Jiashu Liang | Martin Head‐Gordon
Source: ArXiv.org (preprint, 2025-08-19)
Field: Chemistry — Physical and Theoretical Chemistry

Gold-Standard Chemical Database 137 (GSCDB137): A diverse set of accurate energy differences for assessing and developing density functionals We present GSCDB137, a rigorously curated benchmark library of 137 data sets (8377 entries) covering main-group and transition-metal reaction energies and barrier heights, (intramolecular) non-covalent interactions, dipole moments, polarizabilities, electric-field response energies, and vibrational frequencies. Legacy data from GMTKN55 and MGCDB84 have been updated to today's best reference values; redundant, spin-contaminated, or low-quality points were removed, and many new, property-focused sets were added. Testing 29 popular density functional approximations (DFAs) confirms the expected Jacob's-ladder hierarchy overall but also reveals notable exceptions: functional performance for frequencies and electric-field properties correlates poorly with that for other ground-state energetics. ωB97M-V and ωB97X-V are the most balanced hybrid meta-GGA and hybrid GGA, respectively; B97M-V and revPBE-D4 lead the meta-GGA and GGA classes. Double hybrids lower mean errors by about 25 % versus the best hybrids but demand careful frozen-core, basis-set, and multi-reference treatment. GSCDB137 offers a comprehensive, openly documented platform for stringent DFA validation and for training the next generation of non-empirical and machine-learned functionals. Set (abstract data type) ; Hierarchy ; Benchmark (surveying) ; Data set ; Energy (signal processing) ; Hybrid functional Various Chemistry Research Topics ; History and advancements in chemistry ; Computational Drug Discovery Methods
Authors: Chiara Magosso | Irdi Murataj | Michele Perego | Gabriele Seguini | Debra J. Audus | Gianluca Milano | Federico Ferrarese Lupi
Source: Scientific Data (article, 2025-06-21)
Field: Materials Science — Materials Chemistry

Enabling data-driven design of block copolymer self-assembly Here we present a database composed of scanning electron microscope images of self-assembled block copolymers. The fabrication process parameters, structural properties and microscope information are all contained in the image metadata, making a group of images a database on its own. This approach has numerous advantages including ease of sharing, reusability of information and resilience against user errors. This database follows the digital International System of Units principles and is complemented by a graphical user interface for process metadata insertion and an automated algorithm for image analysis to retrieve structural properties of the nanostructures. Databases such as this one, together with data-driven approaches, enable users to rationally design new materials with the desired properties by understanding the relationship between fabrication parameters and material structure. The here reported database, that contains around 1747 images of lamellar phase and lying down cylinders self-assembled block copolymers along with associated metadata, is structured so it can be continuously expanded by the research community including also samples with different block copolymers morphologies. Metadata ; Block (permutation group theory) ; Computer science ; Interface (matter) ; Lamellar structure ; Process (computing) ; Fabrication ; Graphical user interface ; Database ; Copolymer ; Relational database ; Materials science ; World Wide Web Block Copolymer Self-Assembly ; Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques
Authors: Marcella Iannuzzi | Jan Wilhelm | F. Max Stein | Augustin Bussy | Hossam Elgabarty | Dorothea Golze | Anna-Sophia Hehn | Maximilian Graml | Štěpán Marek | Beliz Sertcan Gökmen | Christoph Schran | Harald Forbert | Rustam Z. Khaliullin | A. N. Kozhevnikov | Mathieu Taillefumier | Rocco Meli | В. В. Рыбкин | Martin Brehm | Robert R. Schade | Ole Schütt | Johann Valentin Pototschnig | Hossein Mirhosseini | Andreas Knüpfer | Dominik Marx | Matthias Krack | Jürg Hutter | Thomas D. Kühne
Source: ArXiv.org (preprint, 2025-08-21)
Field: Chemistry — Physical and Theoretical Chemistry

The CP2K Program Package Made Simple CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric crystalline solids, disordered amorphous glasses, and weakly interacting soft-matter systems in the liquid state and in solution. This review highlights CP2K's capabilities for computing both static and dynamical properties using quantum-mechanical and classical simulation methods. In contrast to the accompanying theory and code paper [J. Chem. Phys. 152, 194103 (2020)], the focus here is on the practical usage and applications of CP2K, with underlying theoretical concepts introduced only as needed. Focus (optics) ; Simple (philosophy) ; Code (set theory) ; Software ; Software package ; Range (aeronautics) ; Phase (matter) ; State (computer science) Advanced Physical and Chemical Molecular Interactions ; Material Dynamics and Properties ; Quantum, superfluid, helium dynamics
Authors: Yasmin Kabalan | Karolina Matulewicz | Bartosz Tylkowski | Marta Woźniak-Budych | Katarzyna Staszak | Xavier Montané | Anna Bajek
Source: International Journal of Molecular Sciences (article, 2025-06-10)
Field: Materials Science — Biomaterials

Investigation of Anti-Cancer Properties of Nano-Encapsulated Ciprofloxacin Using 3D Cancer Cell Spheroids as Tumour Models Bladder cancer remains a significant global health challenge, necessitating innovative therapeutic strategies to enhance treatment efficacy. This study investigates the potential of chitosan nanoparticles as a drug delivery system, using ciprofloxacin as a model compound and utilizing a 3D spheroid model of bladder cancer that better reflects in vivo tumour conditions. The encapsulation efficiency of ciprofloxacin was optimized on the appropriate mass ratio of chitosan to cross-linking tripolyphosphate (TPP) polyanion. The resulting spherical chitosan nanocapsules loaded with ciprofloxacin demonstrated improved stability and controlled drug release, addressing the limitations of non-encapsulated ciprofloxacin. In 3D T24 bladder cancer spheroids, encapsulated ciprofloxacin exhibited enhanced cytotoxicity compared to free-drug formulations, with significant effects observed at ciprofloxacin concentrations of 500 and 1000 μM after 48 and 72 h of exposure. The 3D spheroid model, which better mimics the tumour microenvironment than 2D cultures, enabled a more accurate drug efficacy evaluation. The results demonstrate that chitosan nanocapsules can improve the delivery and cytotoxic profile of ciprofloxacin in vitro, indicating their potential for further development as carriers in localized bladder cancer treatment. Ciprofloxacin ; Spheroid ; Nanocapsules ; Chitosan ; Bladder cancer ; Cytotoxicity ; In vivo ; Drug delivery ; In vitro ; Chemistry ; Cancer cell ; Drug ; Pharmacology ; Cancer research ; Cancer ; Nanoparticle ; Nanotechnology ; Materials science ; Medicine ; Biology ; Biotechnology ; Internal medicine ; Biochemistry ; Antibiotics Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Hydrogels: synthesis, properties, applications
Authors: Dominik Wilbert | Melanie Voigt | Martin Jaeger
Source: Analytical and Bioanalytical Chemistry (article, 2025-06-06)
Field: Chemistry — Analytical Chemistry

A process analyzer assembly for real-time automated near-infrared, Raman, and proton nuclear magnetic resonance spectroscopic monitoring enhanced by heterocovariance spectroscopy and chemometry applied to a Schiff base formation Process analytical technology (PAT) plays a key role in enhancing the efficiency and resulting quality of chemical processes. Hitherto, suitable methods enable real-time analysis and provide meaningful and robust data and models. Spectroscopic techniques, e.g., vibrational or absorption, offer in situ insight into reaction progress but may require advanced data analysis to interpret the complex spectra. In this study, inline and online monitoring by spectroscopic techniques was applied to a Schiff base formation as an illustrative example and enhanced by data analysis. Two-dimensional heterocorrelation spectroscopy was used to identify and select relevant spectral regions. The results allowed data reduction and data fusion for model building and process description. First, qualitative process representation was achieved through principal component analysis (PCA). Quantitative prediction models were then developed using multivariate curve resolution-alternating least squares (MCR-ALS) with evolving factor analysis (EFA), partial least squares (PLS), and supporting vector regression (SVR) analysis. The low- and mid-level data fusion based on the spectroscopic data and the multivariate models enabled the development of accurate predictive models, with the best prediction achieved by PLS models from low-level data fusion. The results demonstrate the strength of the combination of spectroscopy, multivariate data analysis, and-in the field of PAT rarely exploited-heterocovariance transformation and data fusion to obtain process understanding and reaction models. The methodology may provide further contributions to automatable process control in industrial applications. Partial least squares regression ; Principal component analysis ; Process analytical technology ; Chemometrics ; Multivariate statistics ; Process (computing) ; Biological system ; Computer science ; Sensor fusion ; Spectroscopy ; Data mining ; Chemistry ; Artificial intelligence ; Analytical Chemistry (journal) ; Pattern recognition (psychology) ; Machine learning ; Work in process ; Engineering ; Physics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: Feng Wang | Vladislav Vasilyev
Source: Pharmaceuticals (article, 2025-08-29)
Field: Chemistry — Organic Chemistry

DFT Structural and UV–Vis Spectral Insights into Photosensitivity of Vandetanib: A Dual EGFR/SARS-CoV-2 Mpro Inhibitor <b>Background</b>: Vandetanib is a clinically approved epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor (TKI) used in the treatment of medullary thyroid cancer. Recent studies have also suggested potential activity against the SARS-CoV-2 main protease (Mpro), indicating dual therapeutic relevance. However, its clinical use is limited by photosensitivity side effects, the molecular basis of which remains poorly understood. This study aims to elucidate the conformational, spectroscopic, and electronic properties of vandetanib underlying its photoreactivity. <b>Methods</b>: Density functional theory (DFT) was employed to explore vandetanib's conformational landscape, electronic structure, and spectroscopic behavior. Low-energy conformers were identified and compared with experimental crystal and NMR data. Time-dependent DFT (TD-DFT) calculations were used to simulate UV-Vis absorption spectra and assign key electronic transitions. <b>Results</b>: Eight low-energy conformer clusters, including the global minimum structure, were identified. The global minimum was validated by consistency with crystal and experimental NMR data, emphasizing the role of conformational averaging. TD-DFT simulations successfully reproduced the two main UV-Vis absorption bands, with the primary band (~339 nm) assigned to a HOMO-1 → LUMO charge-transfer excitation between the N-methyl piperidine and quinazoline rings, pinpointing a structural contributor to photoreactivity. Additionally, the N-methyl piperidine ring was identified as a major metabolic hotspot, undergoing multiple biotransformations potentially linked to phototoxicity. <b>Conclusions</b>: This study provides molecular-level insights into the structural and photophysical origins of vandetanib's photosensitivity. The findings improve understanding of its adverse effects and can inform the safer design of EGFR-targeting drugs with reduced phototoxic risks. Vandetanib ; Photosensitivity ; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) ; Coronavirus disease 2019 (COVID-19) ; Medicine ; 2019-20 coronavirus outbreak ; Pharmacology ; Chemistry ; Virology ; Tyrosine kinase ; Internal medicine ; Materials science ; Receptor ; Infectious disease (medical specialty) Synthesis and biological activity ; Photodynamic Therapy Research Studies ; Computational Drug Discovery Methods
Authors: Maria Eugenia Juan-Cano | Z. González | Esther Rincón | Antonio Javier Sánchez‐Herencia | B. Ferrari | Ana Ferrández-Montero
Source: Polymers (article, 2025-06-07)
Field: Materials Science — Biomaterials

Tuning Biodegradation and Physicochemical Features of PLA/HAp Biomaterials by Incorporating Nanofibrillated Cellulose Through a Colloidal Processing Route Biomaterials play a fundamental role in providing a porous structure that mimics the natural structure of human bone and serves as a support while tissue regenerates. With the use of biodegradable materials, it is possible to avoid unnecessary second surgeries for implant removal. The main objective of this article has been focused on modifying the degradation rate of a biodegradable composite material based on polylactic acid (PLA) reinforced with hydroxyapatite (HAp) by incorporating nanofibrillated cellulose (NFC), capable of tuning the porosity within the matrix. To introduce NFC into the composite material, a colloidal processing approach was chosen to improve and ensure its compatibility with the polymeric matrix. The incorporation of different ratios of NFC generally decreases the mechanical properties, but by adjusting the ratio of HAp/NFC content, this parameter is normalized. The hydrophilicity of the composite is improved by HAp/NFC incorporation, and degradation tests confirm that an increase in the percentage of NFC in the matrix is directly proportional to an increase in the degradation rates of the material. These results represent a significant improvement in personalized medicine, where the design of biodegradable biomaterials with hierarchical and controlled porosity opens new paths in the development of therapies and treatments personalized for each patient. Polylactic acid ; Materials science ; Cellulose ; Porosity ; Biodegradation ; Composite number ; Degradation (telecommunications) ; Chemical engineering ; Compatibility (geochemistry) ; Composite material ; Polymer ; Chemistry ; Computer science ; Organic chemistry biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials
Authors: Bohao Li | Wen-Xuan Qiu | Fengcheng Wu | A. H. MacDonald
Source: National Science Review (article, 2025-12-11)
Field: Materials Science — Materials Chemistry

Quantum phases in twisted homobilayer transition metal dichalcogenides Twisted homobilayer transition metal dichalcogenides-specifically twisted bilayer MoTe[Formula: see text] and twisted bilayer WSe[Formula: see text]-have recently emerged as a versatile platform for strongly correlated and topological phases of matter. These two-dimensional systems host tunable flat Chern bands in which Coulomb interactions can dominate over kinetic energy, giving rise to a variety of interaction-driven phenomena. A series of groundbreaking experiments have revealed a rich landscape of quantum phases, including integer and fractional quantum anomalous Hall states, quantum spin Hall states, anomalous Hall metals, zero-field composite Fermi liquids and unconventional superconductors, along with more conventional topologically trivial correlated states, including antiferromagnets. This review surveys recent experimental discoveries and theoretical progress in understanding these phases, with a focus on the key underlying mechanisms-band topology, electron interactions, symmetry breaking and charge fractionalization. We emphasize the unique physics of twisted transition metal dichalcogenide homobilayers in comparison to other related systems, discuss open questions and outline promising directions for future research. Quantum Hall effect ; Coulomb ; Spin (aerodynamics) ; Bilayer ; Symmetry (geometry) ; Fractional quantum Hall effect ; Quantum ; Symmetry breaking ; Charge (physics) 2D Materials and Applications ; Topological Materials and Phenomena ; Graphene research and applications
Authors: Martin Wortmann | Beatrice Bednarz | Negin Beryani Nezafat | Klaus Viertel | Olga Kuschel | J. Schmalhorst | Inga Ennen | Maik Gaerner | Natalie Frese | G. Jakob | J. Wollschläger | Gabi Schierning | Andreas Hütten | Timo Kuschel
Source: Applied Surface Science (article, 2025-08-18)
Field: Materials Science — Materials Chemistry

Oxidation state depth profiling by self-consistent fitting of all emission peaks in the X-ray photoelectron spectrum of SnTe • ARXPS model resolves gradual SnO/SnTe interface from full-spectrum fitting. • Multi-peak analysis reduces uncertainty in chemical state depth profiling. • Unexplored low-intensity peaks constrain peak fitting with internal consistency. • Full-spectrum ARXPS fitting reduces error compared to single-peak fitting. • Method applied to SnTe, a topological crystalline insulator, reveals oxide depth profile. X-ray photoelectron spectroscopy (XPS) is among the most widely used methods for surface characterization. Currently, the analysis of XPS data is almost exclusively based on the main emission peak of a given element and the rest of the spectrum is discarded. This makes quantitative chemical state analyses by peak fitting prone to substantial error, especially in light of incomplete and flawed reference literature. However, most elements give rise to multiple emission peaks in the X-ray energy range, which are virtually never analyzed. For samples with an inhomogeneous depth distribution of chemical states, these peaks show different but interdependent ratios of signal components, as they correspond to different information depths. In this work, we show that self-consistent fitting of all emission peaks lends additional reliability to the depth profiling of chemical states by angular-resolved (AR-)XPS. We demonstrate this using a natively oxidized thin film of the topological crystalline insulator tin telluride (SnTe). This approach is not only complementary to existing depth profiling methods, but may also pave the way towards complete modelling of the XPS spectrum, facilitating a more comprehensive and holistic understanding of the surface chemistry of solids. X-ray photoelectron spectroscopy ; X-ray ; Profiling (computer programming) ; Analytical Chemistry (journal) ; Materials science ; Atomic physics ; Chemistry ; Crystallography ; Optics ; Physics ; Nuclear magnetic resonance ; Computer science Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Advanced Semiconductor Detectors and Materials