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chemical physics

GeneTech 知识引擎共收录 688 篇相关科研实体，横跨 29 个垂直领域。数据来自 OpenAlex、arXiv、Crossref、PubMed、Europe PMC 等公开学术源，全部可溯源到原文。

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代表性文献（按质量分排序，前 60 条）

• Leveraging the Potential of Machine-Learning Interatomic Potentials for QM/MM Simulations.
  2026 · AI 驱动科学发现 · Machine-learning interatomic potentials (MLIPs) are increasingly used to replace computationally expensive quantum-mechanical (QM) calculations to obtain the energies and forces in ab initio or multiscale molecular dynam…
• Enhanced Ionic Conductivity at the Solid Electrolyte Interphase of Oxygen-Doped Li<sub>6</sub>PS<sub>5</sub>Cl.
  2026 · AI 驱动科学发现 · Understanding the formation and transport properties of the solid electrolyte interphase (SEI) at the Li metal | solid state electrolyte (SSE) interface remains a central challenge for all-solid-state batteries, as this …
• An Accurate Charge-Aware Machine-Learning Interatomic Potential for the Reduction of Li-Ion Battery Electrolytes in Solution.
  2026 · AI 驱动科学发现 · Machine learning interatomic potentials (MLIPs), also known as machine learning force fields (MLFFs), offer scalable means of simulating complex systems and processes at ab initio level accuracy. One such process is the …
• Large-Scale Cooperative Sulfur Vacancy Dynamics in Two-Dimensional MoS<sub>2</sub> From Machine Learning Interatomic Potentials.
  2026 · AI 驱动科学发现 · ABSTRACT The formation of extended sulfur vacancies in MoS 2 monolayers is closely associated with catalytic activity and may also be the basis for its memristive behavior. Nanosecond‐scale molecular dynamics simulations…
• Memsensing by surface ion migration within Debye length.
  2025 · 仿生智能 · Integration between electronics and biology is often facilitated by iontronics, where ion migration in aqueous media governs sensing and memory. However, the Debye screening effect limits electric fields to the Debye len…
• On-the-Fly Machine Learning Interatomic Potential for Bulk PdH: Assessing Accuracy and Efficiency
  2026 · AI 驱动科学发现 · The accurate description of palladium hydrides (PdHx, 0⩽x⩽1) is essential for understanding their role in hydrogen storage, purification and energy conversion technologies. Conventional ab initio molecular dynamics (AIMD…
• An Accurate Charge-Aware Machine-Learning Interatomic Potential for the Reduction of Li-ion Battery Electrolytes in Solution
  2026 · AI 驱动科学发现 · Machine learning interatomic potentials (MLIPs), also known as machine learning force fields (MLFFs), offer scalable means of simulating complex systems and processes at \textit{ab initio} level accuracy. One such proces…
• Insights into Lithium Diffusion in Crystalline and Amorphous Solid Electrolytes with Machine Learning Interatomic Potentials
  2026 · AI 驱动科学发现 · Amorphization is a widely used approach to tune the ionic conductivity in solid electrolytes, but its effect in different anion chemistries remains poorly understood. In this work, we employ molecular dynamics (MD) simul…
• Fe-TiC-H machine learning interatomic potential for predicting hydrogen segregation and diffusion in TiC/Fe
  2026 · AI 驱动科学发现 · Carbide particles act as effective hydrogen traps that can mitigate hydrogen embrittlement in steels, with their trapping efficacy governed by the binding energy of hydrogen at atomic-scale sites within the carbide and a…
• Benchmarking Universal Machine-Learning Interatomic Potentials for Accelerated Adsorption Energy Evaluation with DFT Single-Point Calculations
  2026 · AI 驱动科学发现 · Abstract Adsorption-energy calculations are essential for understanding molecule–surface interactions, but full DFT optimization remains too expensive for high-throughput screening. Here, we use a DFT single-point workfl…
• Mathematical Modeling Of Substrate And Product Inhibition Kinetics With Diffusion Limitation In The Amperometric Biosensor At Spherical Micro Reactions
  2026 · 生物计算 · This study presents a mathematical model of a non-steady-state amperometric biosensor with combined enzyme kinetics and diffusion restrictions, under substrate and product inhibition. An enzymatic reaction with non-Micha…
• An analytically differentiable submatrix-descriptor neural-network potential for molecular simulations of liquid water
  2026 · 类脑计算 · Machine-learning potentials can accelerate atomistic simulations, but their use in molecular dynamics requires descriptors that are symmetry preserving, differentiable and straightforward to evaluate. We present a compac…
• Smart Agricultural BOT for Automated Seed Sowing and Soil Monitoring in Organic Farming
  2025 · 智慧农业 · A variety of activities such as to sow seeds, to cut weeds and unwanted plants are performed in the fields on daily basis. The existing methods to do sowing, plowing and weed cutting are very time consuming and very hard…
• An Accurate Charge-Aware Machine-Learning Interatomic Potential for the Reduction of Li-ion Battery Electrolytes in Solution
  2025 · AI 驱动科学发现 · Machine learning interatomic potentials (MLIPs), also known as machine learning force fields (MLFFs), offer scalable means of simulating complex systems and processes at \textit{ab initio} level accuracy. One such proces…
• Developing Machine Learning Interatomic Potential for Fe-Cr-Ni Alloys
  2025 · AI 驱动科学发现 · Accurate prediction of creep and fatigue behavior of stainless steel at elevated temperatures in hydrogen environment requires fundamental understanding of alloy-hydrogen interaction at cross-scale including bulk lattice…
• <i>(Invited)</i> Are Pre-Trained Universal Machine Learning Interatomic Potentials Ready for Solid Electrolyte Discovery?
  2025 · AI 驱动科学发现 · Machine learning interatomic potentials (MLIPs) enable accurate simulations of materials at scales beyond those accessible to conventional first-principles methods. 1 Specifically, for solid electrolyte materials, MLIPs …
• A general-purpose machine-learning interatomic potential for FeCr steel: Atomistic insights into high-temperature mechanical behavior
  2025 · AI 驱动科学发现 · FeCr alloys are promising for cladding due to their thermal stability and radiation resistance, but their atomic-scale mechanical behaviors under varying temperatures is not yet well understood. Traditional empirical pot…
• FastTrack: a fast method to evaluate mass transport in solid leveraging universal machine learning interatomic potential
  2025 · AI 驱动科学发现 · We introduce a rapid, accurate framework for computing atomic migration barriers in crystals by combining universal machine‐learning force fields (MLFFs) with 3D potential‐energy‐surface sampling and interpolation. Our m…
• Interplay of water film dewetting and hydrogen evolution on Pt(111): Insights from a machine-generated interatomic potential
  2025 · AI 驱动科学发现 · The processes that determine the kinetics of hydrogen evolution reaction (HER) on metal surfaces remain a topic of discussion despite their long-standing importance in improving the efficiency of hydrogen generation. A m…
• Accurate estimation of interfacial thermal conductance between silicon and diamond enabled by a machine learning interatomic potential
  2025 · AI 驱动科学发现 · Thermal management at silicon-diamond interface is critical for advancing high-performance electronic and optoelectronic devices. In this study, we calculate the interfacial thermal conductance between silicon and diamon…
• Supercooled Liquids in a Core–Shell Coordination Structure for Practical Long‐Term Energy Storage
  2025 · 碳中和与 CCUS · Abstract Mutual acquisition of phase‐stability and controllable phase‐transition becomes a predominant criterion of phase‐change materials for the practical long‐term energy storage but seems contradictory always. Here a…
• Uncovering the Dynamic CO2 Gas Uptake Behavior of CALF‐20 (Zn) under Varying Conditions via Positronium Lifetime Analysis
  2025 · 碳中和与 CCUS · Abstract Carbon dioxide (CO2) is a major greenhouse gas contributing to global warming. Adsorption in porous sorbents offers a promising method for CO2 capture and storage. The zinc‐triazole‐oxalate‐based Calgary framewo…
• Generation of reactive oxygen species in water droplets levitated in air
  2025 · 碳中和与 CCUS · Water droplets exceeding 100 µm in diameter are commonly found in natural aerosols, where the surfaces of these droplets often acquire charges owing to contact and friction with the surrounding air and particulates, infl…
• Bioinspired learning and memory in ionogels through fast response and slow relaxation dynamics of ions
  2025 · 类脑计算 · Mimicking biological systems’ sensing, learning, and memory capabilities in synthetic soft materials remains challenging. While significant progress has been made in sensory functions in ionogels, their learning and memo…
• Development of a machine learning interatomic potential for exploring pressure-dependent kinetics of phase transitions in germanium.
  2024 · AI 驱动科学发现 · We introduce a data-driven potential aimed at the investigation of pressure-dependent phase transitions in bulk germanium, including the estimate of kinetic barriers. This is achieved by suitably building a database incl…
• Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules.
  2024 · AI 驱动科学发现 · We present a transferable MACE interatomic potential that is applicable to open- and closed-shell drug-like molecules containing hydrogen, carbon, and oxygen atoms. Including an accurate description of radical species ex…
• On machine learnability of local contributions to interatomic potentials from density functional theory calculations.
  2024 · AI 驱动科学发现 · Machine learning interatomic potentials, as a modern generation of classical force fields, take atomic environments as input and predict the corresponding atomic energies and forces. We challenge the commonly accepted as…
• Deep neural network-based molecular dynamics simulations for AlxGa1-xN alloys and their thermal properties.
  2024 · AI 驱动科学发现 · Efficient heat dissipation is crucial for the performance and lifetime of high electron mobility transistors (HEMTs). The thermal conductivity of materials and interfacial thermal conductance (ITC) play significant roles…
• A Molecular View of Methane Activation on Ni(111) through Enhanced Sampling and Machine Learning.
  2024 · AI 驱动科学发现 · A combination of machine learned interatomic potentials (MLIPs) and enhanced sampling simulations is used to investigate the activation of methane on a Ni(111) surface. The work entails the development and iterative refi…
• Formation of extraterrestrial peptides and their derivatives.
  2024 · 地外科学 · The formation of protein precursors, due to the condensation of atomic carbon under the low-temperature conditions of the molecular phases of the interstellar medium, opens alternative pathways for the origin of life. We…
• Circular dichroism of relativistically-moving chiral molecules.
  2024 · 地外科学 · Understanding the impact of the relativistic motion of a chiral molecule on its optical response is a prime challenge for fundamental science, but it also has a direct practical relevance in our search for extraterrestri…
• An algorithm for automatic detection and elimination of defective yield data
  2024 · 智慧农业 · Yield measurement systems are not only extensively used to collect yield data in academic and industrial research projects but they are also becoming common in crop production. Yield sensors on combine harvesters are ope…
• Construction of Al–Si interatomic potential based on Bayesian active learning
  2024 · AI 驱动科学发现 · Nanoscale simulations for optimizing the performance and processing of Al–Si alloys are currently facing two major obstacles: the scarcity of high-quality semi-empirical potentials tailored to complex alloy systems , and…
• Structure–property relations of silicon oxycarbides studied using a machine learning interatomic potential
  2024 · AI 驱动科学发现 · Abstract Silicon oxycarbides show outstanding versatility due to their highly tunable composition and microstructure. Consequently, a key challenge is a thorough knowledge of structure–property relations in the system. I…
• Machine learning potential for serpentines
  2024 · AI 驱动科学发现 · Serpentines are layered hydrous magnesium silicates (MgO·SiO2·H2O) formed through serpentinization, a geochemical process that significantly alters the physical property of the mantle. They are hard to investigate experi…
• Atomic-scale modelling of boundaries characterized lath martensite microstructure for hydrogen-induced crack initiation: A machine learning interatomic potentials study
  2024 · AI 驱动科学发现 · In this study, we attempted to elucidate the hydrogen embrittlement mechanism in lath martensite steels by multiscale approach across fracture test, microbeam analysis and atomic simulation. It was confirmed that the mic…
• Machine Learning Potential for Serpentines
  2024 · AI 驱动科学发现 · Abstract Serpentines are layered hydrous magnesium silicates (MgOO) formed through serpentinization, a geochemical process that significantly alters the physical property of the mantle. They are hard to investigate exper…
• Modeling martensitic transformation temperatures in Zirconia–Ceria solid solutions using machine learning interatomic potentials
  2024 · AI 驱动科学发现 · Abstract Shape memory ceramics (SMCs), while exhibiting high strength, sizeable recoverable strain, and substantial energy damping, tend to shatter under load and have low reversibility. Recent developments in SMCs have …
• Issues of Energy Index Modeling of Vegetation Phenology
  2024 · 地外矿物 · The article is devoted to energy index modeling of vegetation phenology. Based on the dual sigmoidal model representation of the phenological cycle, an energy-index approach to phasing the stages of vegetation developmen…
• Pore-scale physics of ice melting within unconsolidated porous media revealed by non-destructive magnetic resonance characterization
  2024 · 地外矿物 · Abstract Melting of ice in porous media widely exists in energy and environment applications as well as extraterrestrial water resource utilization. In order to characterize the ice-water phase transition within complica…
• Lithium sorption by ion exchange
  2024 · 地外矿物 · The high demand for lithium is increasing drastically due to its applications in electronic devices, electric vehicles, and other components. The present case study focuses on studying the sorption capacity of two resins…
• Ultraviolet Superradiance from Mega-Networks of Tryptophan in Biological Architectures
  2024 · 生物计算 · High Resolution Image Download MS PowerPoint Slide Networks of tryptophan (Trp)─an aromatic amino acid with strong fluorescence response─are ubiquitous in biological systems, forming diverse architectures in transmembran…
• Machine learning potential for serpentines
  2024 · 医疗人工智能 · Serpentines are layered hydrous magnesium silicates (MgO·SiO2·H2O) formed through serpentinization, a geochemical process that significantly alters the physical property of the mantle. They are hard to investigate experi…
• Underactuated Finger Topology for Humanoid Robot Grasp
  2024 · 具身智能 · Throughout the decades established underactuated finger design, developed self-adaptive, coupled, parallel and other unique grasping modes, in the mechanism also developed linkage, tendon-pulley and other designs, also f…
• Crop Security Model for Improvement in Agricultural Productivity Using Iot: Smart Farming
  2023 · 智慧农业 · Most of the time in agriculture field, crops ravaged by local animals that leads to huge losses for the farmers. It’s very difficult for farmers to barricade entire fields and monitors continuously. Here the crop protect…
• Evaluation of Machine Learning Interatomic Potentials for Gold Nanoparticles—Transferability towards Bulk
  2023 · AI 驱动科学发现 · We analyse the efficacy of machine learning (ML) interatomic potentials (IP) in modelling gold (Au) nanoparticles. We have explored the transferability of these ML models to larger systems and established simulation time…
• Formation of Amino Acids and Carboxylic Acids in Weakly Reducing Planetary Atmospheres by Solar Energetic Particles from the Young Sun
  2023 · 地外矿物 · Life most likely started during the Hadean Eon; however, the environmental conditions which contributed to the complexity of its chemistry are poorly known. A better understanding of various environmental conditions, inc…
• Detecting Interplay of Chirality, Water, and Interfaces for Elucidating Biological Functions
  2023 · 生物计算 · Conspectus Chemists have long been fascinated by chirality, water, and interfaces, making tremendous progress in each research area. However, the chemistry emerging from the interplay of chirality, water, and interfaces …
• Reversible CO 2 Capture and On-Demand Release by an Acidity-Matched Organic Photoswitch
  2023 · 碳中和与 CCUS · Separation of carbon dioxide (CO 2 ) from point sources or directly from the atmosphere can contribute crucially to climate change mitigation plans in the coming decades. A fundamental practical limitation for the curren…
• Pyrolysis Free Out‐of‐Plane Co‐Single Atomic Sites in Porous Organic Photopolymer Stimulates Solar‐Powered CO ₂ Fixation
  2023 · 碳中和与 CCUS · Abstract Herein, a facile strategy is illustrated to develop pyrolysis‐free out‐of‐plane coordinated single atomic sites‐based M‐POP via a one‐pot Friedel Craft acylation route followed by a post‐synthetic metalation. Th…
• Periodontal Tissue Engineering: A Literature Review
  2023 · 生命科学 · Periodontal regeneration is the formation of new cementum, periodontal ligament, and alveolar bone followingperiodontal surgery. It is widely believed that tissues formed during regeneration are more resistant to deterio…
• Formants
  2026 · AI Agent 生态 · Abstract For the description and classification of instrument timbres, the term “formant” has been established in German-language literature since the 1920s. Formants are fixed, pitch-independent regions in the spectrum …
• XENON-LITHIUM COMPOSITION: REDEFINING PLASMA CONTAINMENT
  2026 · AI 驱动科学发现 · For decades, fusion energy has been hindered by one major limitation: plasma containment time. Traditional tokamak designs rely on lithium as a plasma-facing material, but lithium suffers from rapid neutron interactions,…
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  2026 · AI 驱动科学发现 · ¿Cómo llamar a United desde Panamá?(∑⨌United_PA_Contacto®) ¿Cómo llamar a United desde Panamá?Para comunicarte con United desde Panamá, marca el United Panamá teléfono +507 833 8339 o +𝟓𝟎𝟕⁞"𝟖𝟑 𝟑𝟖𝟑𝟑-¦-𝟗 ♪ o +𝟓�…
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  2026 · AI 驱动科学发现 · %^Como falar com atendente da Gol? Para conversar diretamente com um especialista, disque o número (+𝟧𝟧)𝟨𝟣𝟥𝟣-𝟦𝟤𝟥𝟫-𝟪𝟫 e aguarde o menu eletrônico para ser redirecionado ao setor de suporte humano.O Gol linhas …
• HB238 Adsorption on Coinage Metal Surfaces: Insights from a Combined Machine-Learning Interatomic Potential and Bayesian Optimization Framework for Interfacial Electronic Structure
  2026 · AI 驱动科学发现 · Organic donor–acceptor (D-A) molecules with permanent dipoles are attractive candidates for flexible electronics. Merocyanines represent a well-studied class of such systems, both experimentally and theoretically. In thi…
• Fine-tuning of universal machine-learning interatomic potentials for high-entropy alloys with application to 2D (Mo,Ta,Nb,W,V)S2
  2026 · AI 驱动科学发现 · High-entropy alloy (HEA) materials and their two-dimensional counterparts (2D-HEAs) have recently attracted attention due to their tunable properties and catalytic potential, yet their chemical complexity makes direct de…
• Machine Learning Interatomic Potentials Enable Molecular Dynamics Simulations of Doped MoS ₂
  2026 · AI 驱动科学发现 · Dopants can tune the performance of MoS 2 in various applications, but the use of molecular dynamics simulations for doped MoS 2 materials discovery is limited by the lack of multidopant interatomic potentials. Universal…
• A Rigorous Theoretical Study of Electron Attachment in DNA: A Molecular Orbital Approach to Charge Transfer, Stability, and Radiation-Induced Effects
  2026 · 生物计算 · This research paper by Mirza Adnan Mohtashim and Aaryan K. Rathod presents a comprehensive theoretical study of how low-energy electrons attach to DNA and cause radiation-induced damage, using molecular orbital theory an…
• Algorithms for Enumerating Irreducible and Closed Autocatalytic Sets
  2026 · 生命科学 · Autocatalytic sets are chemical reaction networks in which the molecules mutually catalyze each other's formation supported by an ambient food set. They are believed to have played an important role in the origin of meta…

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