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    Disciplines / Research questions

    化学

    92 个研究主题 · 287 个问题

    “绿色” 农药的分子靶标1 个问题

    1. Experimental validation of trehalose-6-phosphate phosphatase as the insecticidal target of phthalimide larvicides in Aedes aegypti

    “绿色” 氧化2 个问题

    1. Reactive oxygen species and turnover mechanism of heterogeneous viologen/H₂O₂ metal-free oxidation catalysis, and the origin of its substrate-scope limits

    2. Mechanism and chemoselectivity of oxone–halide oxidation of indoles: identity of the active halogen species and the branching between semi-pinacol rearrangement, Witkop C2–C3 cleavage, and C1–N3 cleavage

    表面增强光谱学的统一理论1 个问题

    1. Microscopic origin and quantitative, mode-specific assessment of the chemical (electronic) enhancement mechanism in surface-enhanced Raman scattering: from flat Kretschmann junctions to hot-spot substrates

    材料合成中分子有序组合体模板的机理问题3 个问题

    1. Completing the formation mechanism of surfactant-templated mesoporous silica films at the air–water interface: silicate location in templating micelles, mesophase of subphase particles, and the particle-migration versus micelle-adsorption branch

    2. Quantitative in situ observation of evaporation-induced micellization in EISA mesoporous oxide films: sub-optical template sizes and realistic deposition regimes

    3. On-the-fly silica condensation in molecular simulation of M41S mesoporous silica formation at high surfactant concentration, and the unresolved feasibility of liquid-crystal templating for MCM-50

    超分子体系中的电子转移和能量传递4 个问题

    1. Light-driven charge separation from a clay-organized supramolecular energy-transfer assembly: realizing and characterizing persistent charge-separated states from an encapsulated donor–porphyrin antenna on exfoliated clay nanosheets

    2. Short-range versus long-range mechanism and rate constants of energy transfer in cucurbit[8]uril-clamped pseudostatic heterochromophore dimers

    3. Mechanism and distance limits of long-range electronic energy transfer in pyrene-doped phenanthrene supramolecular polymers

    4. Chemically and mechanistically resolved distance dependence of electron transfer across hydrogen-bonded porphyrin–fullerene supramolecular wires

    超临界流体中的微观聚集行为对化学反应热力学性质的影响3 个问题

    1. Mechanistic origin of near-critical rate resonances in radical additions to alkenes in supercritical carbon dioxide: intrinsic rate-constant change versus local concentration enhancement

    2. Testing and extending the clusters-as-a-phase thermodynamic principle beyond supercritical fluid–solid systems: liquid-phase clustering, polymer solutions, and colloidal systems

    3. Kinetic-to-transport-control crossover for elementary bimolecular reactions in supercritical fluids: quantitative boundary and extension to nonideal multistep processes

    持久性有机污染物的大气长距离传输：冷捕集效应2 个问题

    1. Do high mountain plateaus act as condensers for per- and polyfluoroalkyl substances? Multimedia fate, environmental drivers, and the cold-trapping mechanism of PFAS across the Third Pole–Tibetan Plateau

    2. Quantifying the Tibetan Plateau as a cold trap for persistent organic pollutants: integrated loading, movement, outflow, and climate sensitivity

    从弱到强电子耦合强度下的电子转移动力学和速率理论3 个问题

    1. Controlled golden-rule rate theory for electron transfer at strong electronic coupling in the Marcus inverted regime: rotation-angle optimization, higher-order corrections, and atomistic validation of Optimal Golden Rule theory

    2. Microscopic derivation of the electron-transfer rate connection formula and dephasing scaling for multi-state quantum-dot molecules with off-diagonal electron–phonon couplings

    3. A quantum electron-transfer rate theory uniformly valid in the electronic coupling, beyond the Condon, two-state, pathway-separability, and incoherence restrictions

    催化剂活性基团的仿生组装2 个问题

    1. Per-active-site kinetics, atomistic mechanism, and morphological limits of cofactor-free oxidase-mimetic catalysis by self-assembled histidine-rich peptide arrays

    2. Bond-forming and bond-cleaving catalysis by self-assembled nucleic-acid/peptide hybrid enzyme mimics: extending the DNA/peptide co-assembly strategy beyond peroxidation

    单分子DNA序列的测定方法研究2 个问题

    1. Single-molecule DNA sequencing by scanning tunnelling microscopy: identifying all four nucleobases

    2. Force-compatible polymerase catalysis, on-chip incorporation, and read-length limits in AFM-based single-molecule DNA sequencing

    蛋白质分子印迹方法学研究3 个问题

    1. Molecular mechanism of intact-protein capture by surface-confined epitope-imprinted polymer films

    2. Mechanistic basis of peptide-epitope-imprinted polymer recognition of native proteins in water

    3. Generalizing boronate-affinity controllable-oriented surface imprinting: monomer palette, targets beyond free cis-diols, long-glycopeptide orientation, and lectin-like selectivity

    蛋白质是如何折叠的1 个问题

    1. Sequence-Dependent Folding-Rate Variation Beyond the Size-Based Foldon-Funnel Mechanism for Protein Folding Kinetics

    电催化表面结构效应3 个问题

    1. Atomic-scale identity, density, and working mechanism of the true active sites in chameleon-reconstructed cobalt-sulfide oxygen-evolution precatalysts (S-CoOOH and O-CoS)

    2. Closing the activity–stability gap of facet-engineered α-Mn2O3 oxygen electrocatalysts: facet-resolved OER degradation, potential-dependent vacancy energetics, and stabilization of the (100) surface

    3. Quantitative disentanglement of facet, ligand, contact, and measurement contributions to single-particle electrocatalysis at facet-controlled gold nanocrystals

    电化学界面结构的理论模型2 个问题

    1. Extending the DeepMT learned mesoscopic-thermodynamic model of the electrode/electrolyte interface beyond one-dimensional, monovalent, isothermal equilibrium systems

    2. Mechanism, chemical identity, and generality of electrical-double-layer reconfiguration at heterogeneous electrodes during interphase nucleation

    动力学稳定的高能材料6 个问题

    1. Experimental realization and ambient-condition stability of the predicted cage-like N106−_{10}^{6-} salt Be3_3N10_{10}

    2. Experimental realization, decompression metastability, and energetic performance of the predicted polymeric nitrogen phases P1ˉP\bar{1}-SrN6 and C2/mC2/m-BaN6

    3. Ambient-condition realization of the predicted zig-zag polymeric nitrogen chain phases C2/m-PNx_x (x=6x=6–1414) and the covalently bonded N6_6-ring phase R-PN6_6

    4. Ambient-condition realization or refutation of poly(1,5-tetrazolediyl) ('CarNit4'), a computationally predicted nitrogen-rich polymeric energetic material

    5. Experimental and physical validation of ambient-pressure stability in phosphorus-doped black-phosphorus-structured polymeric nitrogen (BP-N)

    6. Viability of phosphorus-doped nitrogen clusters NnPm as high-energy-density materials: global-minimum structures, decomposition kinetics, and formation routes

    多铁分子材料5 个问题

    1. Microscopic origin of the magnetoelectric coupling in the all-organic radical-ferroelectric composite of potassium-doped terphenyl (K1.5C18H14K_{1.5}C_{18}H_{14}) and imidazolium perchlorate

    2. Microscopic origin and quantitative theory of the resonant quantum magnetoelectric effect at resonant quantum tunneling of magnetization in multiferroic formate metal–organic frameworks

    3. Design rules for room-temperature, low-field magnetoelectric coupling in single-phase inorganic-organic hybrid molecular materials

    4. Quantitative microscopic mechanism of room-temperature magnetoelectric coupling in the chiral Zn/Yb molecular ferroelectric R,RR,R-[Zn(OAc)LYb(NO3)2][\mathrm{Zn(OAc)}LYb(\mathrm{NO}_3)_2]

    5. Microscopic origin of the above-room-temperature magnetodielectric coupling in triethylmethylammonium tetrabromoferrate(III), [N(C2H5)3CH3][FeBr4]

    多相催化反应机理和活性中心的表征3 个问题

    1. Steady-state active-site dynamics and mechanism of Au/CeO2 catalysts in room-temperature CO oxidation beyond the activation period

    2. Active-site nature and reaction mechanism of supported chromium oxide catalysts in non-oxidative propane dehydrogenation: valence speciation, dynamic evolution, and the desorption/regeneration bottleneck

    3. Generalizing single-atom-catalysis fluorescence correlation spectroscopy (SAC-FCS) beyond two-site-class resolution and a single fluorogenic probe chemistry

    多样性导向的有机合成1 个问题

    1. Generalizing CPA-catalyzed diastereodivergent oxazolone addition to α-alkynyl-α,β-enones: complementary (C1-selected) access for alkyl ketone-side (R3^3) substrates

    二阶张量校正（复杂体系干扰共存下多组分同时直接定量分析）1 个问题

    1. A general uniqueness theory for rotational ambiguity in multivariate-curve-resolution second-order calibration with highly overlapped profiles

    非石油路线合成高分子3 个问题

    1. Systematic identification and end-use-performance prioritization of bioprivileged molecules

    2. Quantitative stereoelectronic origin of electron-poor butenolide reactivity in radical copolymerization: disentangling hyperconjugation from anomeric, electrostatic, and steric effects

    3. Catalyst deactivation and regeneration in the hydrogenation of biologically derived muconic acid to bio-adipic acid

    非正交轨道的价键理论Hamiltonian矩阵计算3 个问题

    1. Low-rank two-electron-integral treatment for post-VBSCF valence bond methods and its threshold-accuracy-cost characterization

    2. Analytic nuclear-coordinate second derivatives (geometric Hessian) for valence bond self-consistent field wave functions with nonorthogonal orbitals

    3. Scaling generalized nonorthogonal matrix elements: two-electron intermediate compression and on-the-fly nonorthogonal configuration interaction

    分析化学中的（若干）科学问题3 个问题

    1. A negative-ion-mode MS2Quant: standard-free concentration estimation for unidentified chemicals in nontarget LC-HRMS

    2. Structure-Based Prediction and Mechanistic Basis of Small-Molecule Ionization Efficiency in MALDI Mass Spectrometry

    3. Quantitative, transferable prediction of electrospray ionization efficiency from molecular structure and measurement conditions

    分子间弱相互作用与功能超分子材料的调控4 个问题

    1. Criteria for bifurcated (three-centered) versus two-center halogen bonds: quantitative design rules for bifurcated acceptors in molecular crystals

    2. Quantitative thresholds and predictive models for bowl-morphology selection in amphiphilic homopolymer solvent-exchange self-assembly

    3. Predictive packing–emission relationships and rational color control in luminescent organic polymorphs

    4. Design rules and salt-versus-co-crystal prediction for 3,5-dinitrobenzoic-acid-based multi-component crystals

    分子影像材料5 个问题

    1. Microscopic trap origin and relaxometric mechanism of Gd2O2S:Eu3+,Ti4+,Mg2+ persistent-luminescent/MRI bimodal nanoprobes

    2. Trap identification, recharge-cycling robustness, X-ray recharge dosimetry, and in vivo fate of X-ray-rechargeable MgGeO3_3:Mn2+^{2+},Yb3+^{3+},Li+^+ persistent-luminescence nanoparticles for long-term bioimaging

    3. Generality and limits of electron-deficient-unit insertion as a design rule for amplifying photoacoustic brightness of semiconducting polymer nanoparticles

    4. Disentangling water exchange, tumbling, and zero-field-splitting-mediated electron relaxation in the relaxivity of intermediate-tumbling Gd(III) chelate conjugates

    5. Unresolved core–shell mechanism of T1T_1 relaxivity in dopant-engineered ultrasmall ferrite nanoparticles: atomic structure of the disordered surface shell, the apparent surface Mn-substitution ceiling, and quantitative core–shell magnetic coupling

    复杂材料的第一原理电子结构方法所面临的挑战1 个问题

    1. Constructing tractable exchange–correlation functionals with an explicit derivative discontinuity for strongly correlated systems

    复杂蛋白质样品的高效分离分析1 个问题

    1. Extending online nanoflow ion-exchange chromatography–native mass spectrometry to comprehensive proteoform characterization of complex biological samples: full pI coverage, high-pH gradient control, large-assembly access, and sequence-level identification

    复杂体系的腐蚀电化学研究3 个问题

    1. Electron-transfer mechanism, redox-active biofilm components, and quantitative pitting kinetics in microbiologically influenced corrosion of stainless steel by the halophilic archaeon Natronorubrum tibetense

    2. Time-resolved and polarization-state-resolved local corrosion kinetics of pure iron under a saline droplet

    3. Mechanism of localized corrosion initiation on pipeline steel under asymmetric dynamic DC (stray-current) interference

    复杂样品系统中特定组分的选择性分离鉴定2 个问题

    1. Electrochemically modulated liquid-liquid extraction of ionized drugs from full-strength physiological matrices: selective, quantitative extraction beyond the matrix-truncated potential window

    2. Calibrated trust and generalization of QSRR-validated identification of analogous nontarget compounds in complex LC–MS mixtures

    富勒烯的形成机理3 个问题

    1. Quantitative partitioning of top-down versus bottom-up fullerene formation channels under standard preparative conditions

    2. A quantitative, predictive mechanism of metallofullerene cage formation: kinetics, route selection, and transient intermediates of the transformation network anchored by the C1(51383)-C84 'missing link' cage

    3. Unresolved formation mechanism of Sc2O@C2n clusterfullerenes: dominant direction and operative channels of the Stone-Wales/C2 interconversion network

    高分子仿酶中识别与催化的协同性1 个问题

    1. Recognition–turnover coupling in transition-state-analogue-imprinted chymotrypsin-mimic polymers: unexplained control-polymer kinetics, active-site heterogeneity, and mixed template inhibition

    高分子固体中的链缠结与网络结构4 个问题

    1. Microscopic origin of strain hardening in polymer glasses: the Gaussian-form scaling of the dissipative stress, full-regime energetic–dissipative partition, and a microscopic theory beyond entropic network models

    2. Direct experimental separation and quantification of tie molecules and bridging entanglements in the interlamellar amorphous region of semicrystalline polymers

    3. What Controls the Character of Glassy-Polymeric Cavitation: Entanglement Topology, Strain Hardening, Temperature, and Stress State

    4. Origin and Selection of the Load-Bearing Entanglement Network in Glassy Nonconcatenated Ring Polymers

    高透量无机分离膜的制备8 个问题

    1. Ultrathin, defect-free supported molecular-sieve membranes: minimizing effective selective-layer thickness while eliminating intercrystalline leakage

    2. Open issues for submicron-thick MFI (silicalite-1) membranes in shape-selective hexane-isomer separation: raising intrinsic n-hexane/branched-isomer separation factors, mitigating mixed-vapor lattice-expansion-induced selectivity loss, and scaling the surface-gel-conversion route

    3. Quantitative disentanglement of surface porosity versus residual carbon content as determinants of wettability in glycerol-derived carbon-doped TiO2 (GLTO) nanofiltration membranes

    4. Mechanistic understanding of film growth from size-controlled seeds and of defect formation during template removal in thin supported MFI zeolite membranes

    5. Intrinsic long-term stability and module-scale concentration-polarization losses in one-step gel-converted MFI zeolite hollow fiber membranes for hydrocarbon separations

    6. Translating kaolin-nanoflake/alumina ceramic membrane supports from a single demonstrated recipe to an industrially deployable technology: systematic composition–sintering optimization, scalable pore-structure control, long-term durability, and fouling regeneration

    7. Mechanistic verification and transferability of plasma-assisted defect suppression in CPO-8-BPY metal–organic framework membranes

    8. Microscopic mechanism and kinetics of hyperaging-induced ultramicropore narrowing in carbon molecular sieve membranes (open question from Qiu et al., Angew. Chem. Int. Ed. 2019)

    高维多模数据的融合、解析与建模方法研究2 个问题

    1. Generalizing residual-recycling ("sustainable") data fusion beyond two blocks: principled multi-block extension, sample-size reliability, and prediction uncertainty

    2. Analyst-independent parameter determination and generalization of hierarchical multivariate curve resolution for blind compound mapping in spectral images

    高效率热电材料1 个问题

    1. Quantitative multiband transport modeling and the atomistic hole-doping mechanism of extrinsic SnSe2 vacancy engineering in p-type SnSe thermoelectric crystals

    高效纳米储氢材料3 个问题

    1. Microscopic foundation of size-dependent hydriding phase transformations in palladium nanocrystals: deriving the surface phase preference and building beyond-Ising predictive models

    2. Microscopic origin of the thermodynamic and kinetic modification of nanosized MgH2 by TiH2 addition: alloying versus interfacial strain, and the unexplained entropy decrease

    3. Gas-Selective Permeability of the ≈3 nm MgO Shell in Microencapsulated Mg₂NiH₄ Nanoparticles: Mechanism of Selective Hydrogen Transport and Oxidant Exclusion

    高性能非线性光学材料7 个问题

    1. Complete quantitative nonlinear-optical characterization of SnGa4S7 and SnGa4Se7: orientation-resolved determination of the full second-order susceptibility tensor and high-level computational benchmarking

    2. A mid-infrared nonlinear optical crystal simultaneously combining large phase-matchable nonlinear coefficient, broad IR transparency, and high laser-induced damage threshold

    3. Quantitative first-principles account of the large non-resonant d33d_{33} second-harmonic response of bulk SnP2_2S6_6 and verification of its double-resonance enhancement mechanism

    4. Bulk single-crystal growth and device-level optical validation of the IR nonlinear optical salt-inclusion chalcogenides [A3X][Ga3PS8][A_3X][Ga_3PS_8] (AA = K, Rb; XX = Cl, Br)

    5. Raising the nonlinear conversion efficiency of nanoimprinted polycrystalline lithium niobate metalenses

    6. Protonation effects, intrinsic χ(3)\chi^{(3)} tensors, and the dimensionality–band-gap design rule for third-harmonic generation in main-group metal iodates

    7. Microscopic origin, ultrafast dynamics, and generality of heteroatom-doping-enabled giant broadband optical nonlinearity in N-doped carbon quantum dots for femtosecond all-optical switching

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