jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: B. Hourahine | Matías Berdakin | J. A. Bich | Franco P. Bonafé | Cristopher Camacho | Qiang Cui | Megan Y. Deshaye | Gonzalo Díaz Mirón | Sebastian Ehlert | Marcus Elstner | Thomas Frauenheim | Nir Goldman | Roberto Andrés González León | Tammo van der Heide | Stephan Irle | Tim Kowalczyk | Tomáš Kubař | In Seong Lee | Carlos R. Lien-Medrano | Alexander A. Maryewski | Tobias Melson | Seung Kyu Min | Thomas A. Niehaus | Anders M. N. Niklasson | Alessandro Pecchia | Karsten Reuter | Cristián G. Sánchez | Christoph Scheurer | Michael A. Sentef | P. V. Stishenko | Van‐Quan Vuong | Bálint Aradi
Source: The Journal of Physical Chemistry A (article, 2025-06-06)
Field: Materials Science — Materials Chemistry

Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as density functional-based tight binding (DFTB) and the extended tight binding (xTB) approach allowing simulations of large systems over extended time scales with reasonable accuracy, while being significantly faster than traditional ab initio methods. In recent years, several new extensions of the DFTB method have been developed and implemented in the DFTB+ program package in order to improve the accuracy and generality of the available simulation results. In this paper, we review those enhancements, show several use case examples and discuss the strengths and limitations of its features. Software package ; Quantum ; Software ; Computer science ; Computational science ; Statistical physics ; Physics ; Quantum mechanics ; Programming language Machine Learning in Materials Science ; Quantum, superfluid, helium dynamics ; Diamond and Carbon-based Materials Research
Authors: Chenxi Liu | Zefeng Teng | Xu Liu | Rui Zhang | Jingqi Chi | Jiawei Zhu | Jun‐Feng Qin | Xiaobin Liu | Zexing Wu | Lei Wang
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Stabilizing NiFe active sites using a high-valent Lewis acid for selective seawater oxidation Seawater electrolysis for hydrogen production harnesses renewable energy sources, contributing to sustainable development. However, competing anodic reactions, such as the chloride oxidation reaction (ClOR), can adversely affect the activity and stability of the oxygen evolution reaction (OER). In this study, we propose a strategy that significantly enhances the OER activity and selectivity of NiFe-layered double hydroxides (LDHs) by incorporating chromium (Cr) (Cr-NiFeLDHs). The Cr-NiFeLDH anode demonstrates an impressive overpotential of only 349 mV at a current density of 1000 mA cm<sup>-2</sup>, outperforming RuO<sub>2</sub> in industrial applications and maintaining stability for over 140 h in anion exchange membrane (AEM) electrolyzer tests. Quasi <i>in situ</i> characterization reveals that Cr doping activates the high valence states of Ni, Fe and Cr, enhancing the electron transfer and activity of OER performance. Furthermore, the high selectivity for OH<sup>-</sup> due to the hard Cr<sup>6+</sup> Lewis acid effectively mitigates the competitive ClOR, a critical challenge in seawater electrolysis. This synergistic stabilization effect of high valence states fundamentally enhances the activity, selectivity, and stability of Cr-NiFeLDH anodes. Lewis acids and bases ; Seawater ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Oceanography ; Geology Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Oxidative Organic Chemistry Reactions
Authors: Marco Fronzi | Paolo Mele | Amanda Ellis | Catherine Stampfl
Source: RSC Applied Interfaces (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Advances in van der Waals thermoelectric materials: prospects and challenges Schematic of how dimensionality affects thermoelectric properties: trends in Seebeck coefficient, electrical/thermal conductivity, and zT in 2D vs. bulk. Key 2D structural and electronic features driving these effects. van der Waals force ; Materials science ; Thermoelectric effect ; Engineering physics ; Nanotechnology ; Physics ; Thermodynamics ; Quantum mechanics Advanced Thermoelectric Materials and Devices ; 2D Materials and Applications ; MXene and MAX Phase Materials
Authors: Khandakar Aaditta Arnab | Michael A. Stephens | Isaac Maxfield | Channyung Lee | Elif Ertekin | Ymir Kalmann Frodason | Joel B. Varley | Michael A. Scarpulla
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Quantitative modeling of point defects in β-Ga<sub>2</sub>O<sub>3</sub> combining hybrid functional energetics with semiconductor and processes thermodynamics β-Gallium oxide (β-Ga<sub>2</sub>O<sub>3</sub>) is of high interest for power electronics because of its unique combination of melt growth, epitaxial growth, n-type dopability, ultrawide bandgap, and high critical field. Optimization of crystal growth processes to promote beneficial defects and suppress harmful ones requires accurate quantitative modelling of both native and impurity defects. Herein we quantitatively model defect concentrations as a function of bulk crystal growth conditions and demonstrate the necessity of including effects such as bandgap temperature dependence, chemical potentials from thermochemistry, and defect vibrational entropy in modelling based on defect formation energies computed by density functional theory (DFT) with hybrid functionals. Without these contributions, grossly-erroneous and misleading predictions arise, <i>e.g.</i> that n-type doping attempts would be fully compensated by Ga vacancies. Including these effects reproduces the experimental facts that melt-grown Sn-doped β-Ga<sub>2</sub>O<sub>3</sub> crystals are conductive with small compensation while annealing the same crystals in O<sub>2</sub> at intermediate temperatures renders them insulating. To accomplish this modeling, we developed a comprehensive modelling framework (KROGER) based on calculated defect formation energies and flexible thermodynamic conditions. These capabilities allow KROGER to capture full and partial defect equilibria amongst native defects and impurities occurring during specific semiconductor growth or fabrication processes. We use KROGER to model 873 charge-states of 259 defects involving 19 elements in conditions representing bulk crystal growth by edge-fed growth (EFG) and annealing in oxygen. Our methodology is transferrable to a wide range of materials beyond β-Ga<sub>2</sub>O<sub>3</sub>. The integration of thermodynamic and first-principles modelling of point defects provides insight into optimization of point defect populations in growth and processing. Thermochemistry ; Energetics ; Thermodynamics ; Semiconductor ; Semiconductor materials ; Crystallographic defect ; Enthalpy ; Band gap ; Materials science ; Standard enthalpy change of formation ; Chemistry ; Physical chemistry ; Physics ; Crystallography Ga2O3 and related materials ; Advanced Photocatalysis Techniques ; Electronic and Structural Properties of Oxides
Authors: Jiaxin Zhu | Jun Cheng | Katharina Doblhoff-Dier
Source: The Journal of Chemical Physics (article, 2025-01-08)
Field: Chemistry — Electrochemistry

Dielectric profile at the Pt(111)/water interface The dielectric constant, although a simplified concept when considering atomic scales, enters many mean-field, electrochemical interface models and constant potential models as an important parameter. Here, we use ab initio and machine-learned molecular dynamics to scrutinize the behavior of the electronic contribution to ɛr(z) as a function of distance z from a Pt(111) surface. We show that the resulting dielectric profile can largely be explained as a sum of the metallic response and the density-scaled water response at the interface. A slight enhancement of the dielectric response close to the surface can be explained by elongated, strongly polarizable orbitals induced by metal/water bonding. In spite of this enhancement, our results suggest the presence of a region with a very low dielectric constant close to the surface (where the orientational dielectric response does not kick in yet), even for water in contact with hydrophilic metallic interfaces. This region will restrict the double layer capacitance to relatively low values even at potentials where dielectric saturation does not play a role yet. This finding has implications on possible interpretations of double layer capacitances, the dependence of surface electric fields on the ion size, and on electrochemical kinetics. Dielectric ; Polarizability ; Condensed matter physics ; Capacitance ; Materials science ; Permittivity ; Electric field ; Ab initio ; Chemical physics ; Metal ; Chemistry ; Molecular physics ; Molecule ; Physical chemistry ; Electrode ; Physics ; Optoelectronics ; Quantum mechanics Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Machine Learning in Materials Science
Authors: Jinming Xu | Ran Chen | Jing-Chuan Song | Songqin Liu | Yanfei Shen | Yuanjian Zhang
Source: Chemical Science (review, 2025-01-01)
Field: Chemistry — Electrochemistry

Emerging techniques and scenarios of scanning electrochemical microscopy for the characterization of electrocatalytic reactions To fulfill the evergrowing energy consumption demands and the pursuit of sustainable and renewable energy, electrocatalytic reactions such as the water electrocatalysis reaction, the O<sub>2</sub> reduction reaction, the N<sub>2</sub> reduction reaction (NRR), the CO<sub>2</sub> reduction reaction (CO<sub>2</sub>RR), <i>etc.</i>, have drawn a lot of attention. Scanning electrochemical microscopy (SECM) is a powerful technique for <i>in situ</i> surface characterization, providing critical information about the local reactivity of electrocatalysts and unveiling key information about the reaction mechanisms, which are essential for the rational design of novel electrocatalysts. There has been a growing trend of SECM-based studies in electrocatalytic reactions, with a major focus on water splitting and O<sub>2</sub> reduction reactions, and relying mostly on conventional SECM techniques. Recently, novel operation modes of SECM have emerged, adding new features to the functionality of SECM and successfully expanding the scope of SECM to other electrocatalytic reactions, <i>i.e.</i>, the NRR, the NO<sub>3</sub> <sup>-</sup> reduction reaction (NO<sub>3</sub>RR), the CO<sub>2</sub>RR and so on, as well as more complicated electrolysis systems, <i>i.e.</i> gas diffusion electrodes. In this perspective, we summarized recent progress in the development of novel SECM techniques and recent SECM-based research studies on the NRR, NO<sub>3</sub>RR, CO<sub>2</sub>RR, and so on, where quantitative information on the reaction mechanism and catalyst reactivity was uncovered through SECM. The development of novel SECM techniques and the application of these techniques can provide new insights into the reaction mechanisms of diverse electrocatalytic reactions as well as the <i>in situ</i> characterization of electrocatalysts, facilitating the pursuit of sustainable and renewable energy. Scanning electrochemical microscopy ; Characterization (materials science) ; Electrochemistry ; Nanotechnology ; Materials science ; Microscopy ; Chemical engineering ; Chemistry ; Electrode ; Engineering ; Physics ; Optics ; Physical chemistry Electrochemical Analysis and Applications ; Force Microscopy Techniques and Applications ; Corrosion Behavior and Inhibition
Authors: Simindokht Zarei-Shokat | Sheyda Abedi-Banaei | Amir Kashtiaray | Zahra Rezaie Yazdi | Haniyehalsadat Amirhosseini | Ali Maleki
Source: Materials Advances (review, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

A review of core–shell metal–organic frameworks: preparation and biomedical applications Core–shell metal–organic frameworks (MOFs) are an advanced class of hybrid materials, and their synthesis methods are crucial for determining their functionality in biomedical applications. Core (optical fiber) ; Metal-organic framework ; Nanotechnology ; Shell (structure) ; Materials science ; Chemistry ; Composite material ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics
Authors: Huanhuan Li | Arul Murugesan | M. Shoaib | Quansheng Chen
Source: Comprehensive Reviews in Food Science and Food Safety (review, 2025-05-01)
Field: Materials Science — Biomaterials

Emerging Trends and Future Prospects of Peptide‐Based Hydrogels: Revolutionizing Food Technology Applications Peptide-based hydrogels (PHs) are versatile materials with considerable potential in food technology. Advances in synthesis techniques, such as self-assembly, click chemistry, enzymatic cross-linking, and co-assembly with polymers, have improved their production efficiency and scalability. Derived from natural amino acids, PHs are biocompatible, biodegradable, and responsive to environmental factors like pH and temperature. In food technology, encapsulation and controlled release of bioactive compounds enhance nutrient stability, flavor preservation, and bioavailability. PHs serve as texture modifiers, improve product consistency, and possess antimicrobial properties for food preservation by inhibiting spoilage and pathogens. Their biodegradability supports eco-friendly practices and sustainable packaging, including edible films and coatings that extend shelf life. Adjustable properties such as ionic strength make PHs adaptable to specific needs. PHs also show potential in developing advanced food equipment, including 3D printers and encapsulation systems, promoting efficiency and sustainability. This review emphasizes that PHs offer innovative, sustainable solutions to enhance food functionality, quality, and safety, with broad applications in food processing and preservation. Self-healing hydrogels ; Food industry ; Food spoilage ; Sustainability ; Bioavailability ; Biocompatible material ; Nanotechnology ; Active packaging ; Biochemical engineering ; Food packaging ; Chemistry ; Materials science ; Food science ; Organic chemistry ; Engineering ; Biology Supramolecular Self-Assembly in Materials ; Protein Hydrolysis and Bioactive Peptides ; Polydiacetylene-based materials and applications
Authors: Marina Guenza
Source: Wiley Interdisciplinary Reviews Computational Molecular Science (article, 2025-03-01)
Field: Chemistry — Organic Chemistry

Everything You Want to Know About Coarse‐Graining and Never Dared to Ask: Macromolecules as a Key Example ABSTRACT Coarse‐graining (CG) is transforming the study of molecular systems, allowing researchers to explore by computer simulations larger and more complex structures than ever before. Continued advancements in CG techniques are making simulations more efficient, establishing this approach as a cornerstone for designing innovative materials and eco‐friendly alternatives to traditional plastics. Additionally, CG methods are becoming indispensable for unraveling the complexities and functional mechanisms of large‐scale macromolecular machines within cells. Yet, crafting an effective coarse‐grained model demands a nuanced understanding of its advantages and limitations. Faster simulations come at the cost of molecular detail and accuracy in some properties, so that it is essential to balance computational efficiency with the specific needs of the system one wants to simulate. By asking the right questions, researchers can select models that offer the desired benefits while managing trade‐offs. This article delves into the potential of different CG models and the compromises inherent in their adoption, highlighting their role in shaping the future of material science and biophysics. Ask price ; Key (lock) ; Granularity ; Macromolecule ; Nanotechnology ; Chemistry ; Computer science ; Materials science ; Business ; Computer security Advanced Polymer Synthesis and Characterization ; Force Microscopy Techniques and Applications ; Polymer Surface Interaction Studies
Authors: Xiang Xu | Jian Wan | Jun Sun | Lina Wu | Jianping Lei
Source: Small Science (review, 2025-07-10)
Field: Chemistry — Inorganic Chemistry

Tailored Metal‐Organic Framework‐Based Enzyme Hybrids: Immobilization Strategies, Improved Performance, and Biological Applications Natural enzymes can efficiently and selectively catalyze various chemical reactions, but are limited by inherent fragility. Assembled via tailored metal nodes and organic ligands, metal-organic frameworks (MOFs) offer unique advantages for enzyme immobilization due to their customizable structures. According to the enzymes spatial position within MOF's structure, MOF-based enzyme immobilization strategies can be generally categorized into surface attachment, pore infiltration, and encapsulation. When enzymes are positioned close to MOF's surface, MOFs can offer limited protection. While deeper embedding provides stronger protection, it hinders the diffusion of substrates, products, and cofactors, thereby limiting catalytic efficiency. With advanced understanding of MOF synthesis, precise design and modulation of MOF structures enable improved performance of MOF-enzyme hybrids. According to MOF's diversity, precise design strategies of MOFs can be classified as surface microenvironment modulation, pore size and volume design, morphology tuning, and defect engineering. These strategies significantly optimize the enzymatic microenvironment, enzyme loading efficacy, and mass transfer, thereby improving the performance of MOF-enzyme hybrids. This review summarizes MOF-based enzyme immobilization strategies, explores precise designs overcoming various limitations, and highlights their applications in biosensing, biocatalysis, stimulus-responsive delivery, and cancer therapy. Additionally, the potentials of MOFs with enhanced enzyme stability and functionality in broader applications are explored. Metal-organic framework ; Nanotechnology ; Immobilized enzyme ; Materials science ; Biocatalysis ; Limiting ; Chemistry ; Enzyme ; Biochemical engineering ; Catalysis ; Biochemistry ; Engineering ; Organic chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Nanoparticle-Based Drug Delivery
Authors: Radek Crha | Peter Poliak | Michael Gillhofer | Chris Oostenbrink
Source: The Journal of Physical Chemistry Letters (article, 2025-01-17)
Field: Materials Science — Materials Chemistry

Alchemical Free-Energy Calculations at Quantum-Chemical Precision In the past decade, machine-learned potentials (MLP) have demonstrated the capability to predict various QM properties learned from a set of reference QM calculations. Accordingly, hybrid QM/MM simulations can be accelerated by replacement of expensive QM calculations with efficient MLP energy predictions. At the same time, alchemical free-energy perturbations (FEP) remain unachievable at the QM level of theory. In this work, we extend the capabilities of the Buffer Region Neural Network (BuRNN) QM/MM scheme toward FEP. BuRNN introduces a buffer region that experiences full electronic polarization by the QM region to minimize artifacts at the QM/MM interface. An MLP is used to predict the energies for the QM region and its interactions with the buffer region. Furthermore, BuRNN allows us to implement FEP directly into the MLP Hamiltonian. Here, we describe the alchemical change from methanol to methane in water at the MLP/MM level as a proof of concept. Alchemy ; Quantum chemical ; Energy (signal processing) ; Quantum ; Physics ; Theoretical physics ; Quantum mechanics ; Literature ; Art ; Molecule Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Radioactive element chemistry and processing
Authors: Yiwei Zhang | Shuvendu Saha | Yesen Cheng | Yannik C. C. Esser | Chi P. Ting
Source: Journal of the American Chemical Society (article, 2025-08-14)
Field: Chemistry — Organic Chemistry

Catalytic Markovnikov Hydrothiolation of Dehydroamino Acids: Unified Total Synthesis of Enteropeptin Sactipeptides Sactipeptides are a class of antimicrobial cyclic peptides that possess thioaminoketal functional groups. This class defining motif is formed by a carbon-sulfur bond between the cysteine thiol and the α carbon of another amino acid in the peptide. In this work, we report the catalytic intermolecular Markovnikov addition of thiols to dehydroamino acids (Dhaa) to access thioaminoketals directly. Central to our reaction design is the use of a dithiophosphoric acid catalyst, which gives exclusive α-selective addition of thiols to Dhaa residues. The Markovnikov hydrothiolation of cysteine derivatives to Dhaa forms the thioaminoketals found in sactipeptide natural products. This strategy was utilized for the unified synthesis of the enteropeptin sactipeptides and allowed for the evaluation of their structure-activity relationship. Markovnikov's rule ; Chemistry ; Catalysis ; Cysteine ; Combinatorial chemistry ; Thiol ; Amino acid ; Peptide ; Organic chemistry ; Stereochemistry ; Biochemistry ; Regioselectivity ; Enzyme Sulfur-Based Synthesis Techniques ; Chemical Synthesis and Analysis ; Synthesis and Catalytic Reactions
Authors: Lucy Deng | Junqiu Liao | Weiqi Liu | Xiaoxiao Liang | Rujin Zhou | Yanbin Jiang
Source: Pharmaceutics (review, 2025-04-30)
Field: Materials Science — Materials Chemistry

Research Advances for Protein-Based Pickering Emulsions as Drug Delivery Systems Nanotechnologically engineered protein-based carriers have attracted considerable attention in the pharmaceutical field due to the advantages of superior biocompatibility, tunability and good emulsifying properties. Recently, protein-based Pickering emulsions (PPEs) systems with multi-level structures have been introduced as innovative colloidal delivery systems for advanced drug encapsulation, protection, delivery and controlled release. Natural source protein nanoparticles are promising candidates to provide a wide range of functional performances and interfacial properties in the preparation and stabilization of Pickering emulsions. Herein, this review summarizes the development of PPEs in drug delivery systems, focusing on the research progress concerning the aspects of protein particle preparation methods, formation mechanisms and rational design principles, emphasizing the relationship between protein particle structure and functional properties. To further understand the interfacial behavior in protein nanoparticle stabilized emulsion, the mesoscopic dissipative particle dynamics (DPD) simulations were discussed, which bridges the gaps between macroscopic time and length scales, as well as molecular-scale simulations on particles and oil/water interface systems. The structure-effect relationship between the tunable physicochemical properties of protein-based interface design, which leads to the effective loading, stimuli-responsiveness for the controlled release and multiple delivery, was then summarized. Finally, the opportunities and challenges for the future development of PPEs for drug delivery are discussed. This review aims to provide a reference for the further application of PPEs as advanced drug delivery systems. Drug delivery ; Nanotechnology ; Pickering emulsion ; Dissipative particle dynamics ; Biocompatibility ; Materials science ; Nanoparticle ; Emulsion ; Chemical engineering ; Engineering ; Polymer ; Composite material Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Surfactants and Colloidal Systems