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chemical physics

GeneTech 知识引擎共收录 218 篇相关科研实体，横跨 19 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）

• 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…
• 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…
• Modulating Hole Transfer from CdSe Quantum Dots by Manipulating the Surface Ligand Density
  2025 · 量子材料 · High Resolution Image Download MS PowerPoint Slide The structure and density of surface capping ligands in cadmium chalcogenide quantum dots (QDs) are important considerations for controlling the efficiency of charge sep…
• Nucleation and Growth of ZnSe Quantum Dots from Prenucleation Clusters in Dispersion at Room Temperature
  2025 · 量子材料 · Abstract Little is known about the nucleation and growth (N/G) of colloidal semiconductor quantum dots (QDs) from prenucleation clusters (PNCs) in dispersion at room temperature. Here, we show that when a pre‐heated samp…
• Quantum relaxometry for detecting biomolecular interactions with single NV centers
  2025 · 量子材料 · The investigation of biomolecular interactions at the single-molecule level has emerged as a pivotal research area in life science, particularly through optical, mechanical, and electrochemical approaches. Spins existing…
• 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…
• 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…
• Probing the Design Rules for Optimizing Electron Spin Relaxation in Densely Packed Triplet Media for Quantum Applications
  2024 · 量子材料 · High Resolution Image Download MS PowerPoint Slide Quantum technologies using electron spins have the advantage of employing chemical qubit media with tunable properties. The principal objective of material engineers is …
• Assessing plasmon-induced reactions by a combined quantum chemical-quantum/classical hybrid approach
  2024 · 量子材料 · Plasmon-driven reactions on metal nanoparticles feature rich and complex mechanistic contributions, involving a manifold of electronic states, near-field enhancement, and heat, among others. Although localized surface pl…
• Impact of large A-site cations on electron–vibrational interactions in 2D halide perovskites: Ab initio quantum dynamics
  2024 · 量子材料 · Using ab initio nonadiabatic molecular dynamics, we study the effect of large A-site cations on nonradiative electron-hole recombination in two-dimensional Ruddlesden-Popper perovskites HA2APb2I7, HA = n-hexylammonium, A…
• Quantum Simulations of Radiation Damage in a Molecular Polyethylene Analog
  2024 · 量子材料 · An atomic-level understanding of radiation-induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and mechanical properties of important technol…
• Spatial evolution of the proton-coupled Mott transition in correlated oxides for neuromorphic computing
  2024 · 空间计算 · The proton-electron coupling effect induces rich spectrums of electronic states in correlated oxides, opening tempting opportunities for exploring novel devices with multifunctions. Here, via modest Pt-aided hydrogen spi…
• 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…
• Engineering Magnetism and Superconductivity in van der Waals Materials via Organic‐Ion Intercalation
  2023 · 量子材料 · Abstract Intercalation is the insertion of guest species between the planes of a host van der Waals layered crystal. The process is accompanied by a significant change of the charge carrier density and by the expansion o…
• Quantum Mimicry With Inorganic Chemistry
  2023 · 量子材料 · Quantum objects, such as atoms, spins, and subatomic particles, have important properties due to their unique physical properties that could be useful for many different applications, ranging from quantum information pro…
• 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…
• pH-dependent surface interactions and structural changes for DNA adsorbed on TiO2 particle surfaces have implications for environmental DNA
  2025 · 地外矿物 · Environmental DNA (eDNA) can interact with various geochemical surfaces, including mineral surfaces. These interactions may alter the structure, stability, and reactivity of eDNA, impacting the cycling of genetic informa…
• Nuclear quantum effects in molecular liquids across chemical space
  2025 · 量子材料 · Nuclear quantum effects (NQEs) influence many physical and chemical phenomena, particularly those involving light atoms or occurring at low temperatures. However, their impact has been carefully quantified in few systems…
• On the nature of decoherence in quantum circuits: Revealing the structural motif of the surface radicals in α-Al 2 O 3
  2022 · 量子材料 · Quantum information technology puts stringent demands on the quality of materials and interfaces in the pursuit of increased device coherence. Yet, little is known about the chemical structure and origins of paramagnetic…
• Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties
  2022 · 量子材料 · Quantum chemical bonding descriptors have recently been utilized to design materials with tailored properties. Their usage to facilitate a quantitative description of bonding in chalcogenides as well as the transition be…
• Single-layered organic photovoltaics with double cascading charge transport pathways: 18% efficiencies
  2021 · AI 安全与对齐 · The chemical structure of donors and acceptors limit the power conversion efficiencies achievable with active layers of binary donor-acceptor mixtures. Here, using quaternary blends, double cascading energy level alignme…
• Insights into interfacial effect and local lithium-ion transport in polycrystalline cathodes of solid-state batteries
  2020 · 新能源 · Interfacial issues commonly exist in solid-state batteries, and the microstructural complexity combines with the chemical heterogeneity to govern the local interfacial chemistry. The conventional wisdom suggests that "po…
• Machine-Learning Guided Quantum Chemical and Molecular Dynamics Calculations to Design Novel Hole-Conducting Organic Materials
  2020 · 量子材料 · Materials exhibiting higher mobilities than conventional organic semiconducting materials such as fullerenes and fused thiophenes are in high demand for applications such as printed electronics, organic solar cells, and …
• The Astrophysical Formation of Asymmetric Molecules and the Emergence of a Chiral Bias
  2019 · 地外矿物 · The biomolecular homochirality in living organisms has been investigated for decades, but its origin remains poorly understood. It has been shown that circular polarized light (CPL) and other energy sources are capable o…
• A Quantum‐Mechanical Map for Bonding and Properties in Solids
  2018 · 量子计算 · A 2D map is created for solid-state materials based on a quantum-mechanical description of electron sharing and electron transfer. This map intuitively identifies the fundamental nature of ionic, metallic, and covalent b…
• Quantum dynamical studies of ultrafast charge separation in nanostructured organic polymer materials: Effects of vibronic interactions and molecular packing
  2017 · 量子材料 · Abstract We review recent work employing high‐dimensional quantum dynamical techniques to study ultrafast charge separation in functional organic materials, in view of understanding the key microscopic factors that lead …
• Quantum Chemical Methods for the Prediction of Energetic, Physical, and Spectroscopic Properties of Ionic Liquids
  2017 · 量子材料 · The accurate prediction of physicochemical properties of condensed systems is a longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of ions provide a unique challenge in this respect d…
• Molecular Doping and Trap Filling in Organic Semiconductor Host?Guest Systems
  2017 · 量子材料 · Abstract We investigate conductivity and mobility of different hosts mixed with different electron-withdrawing guests in concentrations ranging from ultralow to high. The effect of the guest material on the mobility and …
• Combinatorial Search for High‐Activity Hydrogen Catalysts Based on Transition‐Metal‐Embedded Graphitic Carbons
  2015 · AI 安全与对齐 · Transition metal (TM) atoms in porphyrin‐like complexes play important roles in many protein and enzymetic systems, where crystal‐field effects are used to modify d‐orbital levels. Inspired by the tunable electronic stru…
• Ionic transport in hybrid lead iodide perovskite solar cells
  2015 · 新能源 · Solar cells based on organic-inorganic halide perovskites have recently shown rapidly rising power conversion efficiencies, but exhibit unusual behaviour such as current-voltage hysteresis and a low-frequency giant diele…
• Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction
  2015 · 新能源 · This Review is focused on ion-transport mechanisms and fundamental properties of solid-state electrolytes to be used in electrochemical energy-storage systems. Properties of the migrating species significantly affecting …
• Universal Correlation between Fibril Width and Quantum Efficiency in Diketopyrrolopyrrole-Based Polymer Solar Cells
  2013 · 量子材料 · For a series of six diketopyrrolopyrrole (DPP)-based conjugated polymers, we establish a direct correlation between their external quantum efficiencies (EQE) in organic solar cells and the fibrillar microstructure in the…
• Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field
  2012 · 生物计算 · The complexity of the molecular recognition and assembly of biotic-abiotic interfaces on a scale of 1 to 1000 nm can be understood more effectively using simulation tools along with laboratory instrumentation. We discuss…
• Biological Water: Femtosecond Dynamics of Macromolecular Hydration
  2002 · 生物计算 · The unique features of a macromolecule and water as a solvent make the issue of solvation unconventional, with questions about the static versus dynamic nature of hydration and the physics of orientational and translatio…
• Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena.
  1985 · 生物计算 · The electrostatic potential V(r) that is created in the space around a molecule by its nuclei and electrons (treated as static distributions of charge) is a very useful property for analyzing and predicting molecular rea…
• From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architectures
  2026 · AI 驱动科学发现 · Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that standard ene…
• Coupled reaction and diffusion governing interface evolution in solid-state batteries
  2025 · 新能源 · Understanding and controlling the atomistic-level reactions governing the formation of the solid-electrolyte interphase (SEI) is crucial for the viability of next-generation solid state batteries. However, challenges per…
• The Integral Decimation Method for Quantum Dynamics and Statistical Mechanics
  2025 · 量子计算 · The solutions to many problems in the mathematical, computational, and physical sciences often involve multidimensional integrals. A direct numerical evaluation of the integral incurs a computational cost that is exponen…
• Bootstrapping the Electronic Structure of Quantum Materials
  2025 · 量子材料 · The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle …
• Tuning high-order multiexciton properties of colloidal CdSe quantum dots via size and surface modification
  2025 · 量子材料 · -capped QDs. The observed trends can be explained by changes in the overlap of electron and hole wave functions depending on the QDs' diameter and the charge carrier localization, which can be induced by trapping in surf…
• Electronic Energy Transfer and Quantum-Coherence in π-Conjugated Polymers
  2010 · 量子材料 · Electronic energy transfer (EET) has been the subject of intense research because of its significant contribution to the photophysical properties of various material systems. For π-conjugated polymers, it has long been a…
• Biasing Mixed-Valence Transition Metal Complexes in Search of Bistable Complexes for Molecular Computing
  2003 · 生物计算 · Mixed-valence ruthenium complexes as possible quantum-dot cellular automata (QCA) devices are discussed with respect to the effects of a driver, or biasing charge, on the system. The hybrid density functional method B3LY…
• The Hydrogen Bond in the Solid State
  2002 · 新能源 · The hydrogen bond is the most important of all directional intermolecular interactions. It is operative in determining molecular conformation, molecular aggregation, and the function of a vast number of chemical systems …
• Formation of extraterrestrial peptides and their derivatives
  2024 · 地外矿物 · 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…
• Towards the superlubricity of polymer-steel interfaces with ionic liquids and carbon nanotubes
  2024 · 碳中和与 CCUS · Frictional losses are responsible for significant energy waste in many practical applications, and superlubricity with a coefficient of friction lower than 0.01 is the goal of tribologists. In this paper, metal-on-polyme…
• The Role of Acetylene in the Chemical Evolution of Carbon Complexity
  2024 · 碳中和与 CCUS · Acetylene, among the multitude of organic molecules discovered in space, plays a distinct role in the genesis of organic matter. Characterized by its unique balance of stability and reactivity, acetylene is the simplest …
• Investigation of Microstructural Evolution in All-Solid-State Micro-Batteries through in situ Electrochemical TEM
  2024 · 新能源 · All-solid-state batteries hold great promise for electric vehicle applications due to their enhanced safety and higher energy density. However, further performance optimization requires a deeper understanding of their de…
• Enhanced Sampling with Machine Learning: A Review
  2023 · AI 安全与对齐 · Molecular dynamics (MD) enables the study of physical systems with excellent spatiotemporal resolution but suffers from severe time-scale limitations. To address this, enhanced sampling methods have been developed to imp…
• On the importance and challenges of modelling extraterrestrial photopigments via density-functional theory
  2023 · 地外矿物 · The emergence of oxygenic photosynthesis was a major event in Earth's evolutionary history and was facilitated by chlorophylls (a major category of photopigments). The accurate modelling of photopigments is important to …
• On the Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction
  2026 · AI 驱动科学发现 · Despite continuing hype about the role of AI in drug discovery, no "AI-discovered drugs" have so far received regulatory approval. Here we assess one of the latest AI based tools in this domain. The ability to rapidly pr…
• Uptake of stratospheric species on minerals proposed for stratospheric aerosol injection
  2026 · 地外矿物 · Solid mineral-based particles have been proposed as alternatives to sulfates for climate intervention by stratospheric aerosol injection, as a means for improving optical or chemical characteristics and thereby minimize …
• Distinguishing life from non-life via molecular frontier orbital energy gaps
  2026 · 地外科学 · Amino acids (AAs) are a key target in the search for life beyond Earth due to their extensive role in the machinery of all known life, persistence over geologic timescales, and analytical detectability. However, AAs can …
• From Materials Database to Materials Bank: Assetizing Data for AI Driven Materials Innovation
  2026 · 合成生物与生物制造 · Driven by high-throughput experimentation, computational modeling, and artificial intelligence (AI), materials data has expanded at an unprecedented rate. Conventional materials databases function only as passive reposit…
• Template-free precision synthesis of biphilic microdome arrays
  2025 · 智慧农业 · Biphilic microdome arrays are ubiquitous in nature, but their synthetic counterparts have been scarce. To bridge that gap, we leverage condensed droplet polymerization (CDP) to enable their template-free synthesis. Durin…
• Development and experimental validation of a mathematical model for fluoride-removal filters comprising chemically treated mineral rich carbon
  2025 · 地外矿物 · Excessive fluoride intake can lead to dental and skeletal fluorosis, among other health issues. Naturally occurring fluoride and industrial runoff can result in concentrations far exceeding the World Health Organization'…

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