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    Disciplines / Research questions

    Chemistry

    92 research topics · 287 questions

    Molecular targets of "green" pesticides1 questions

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

    'Green' Oxidation2 questions

    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

    Unified Theory of Surface-Enhanced Spectroscopy1 questions

    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

    Mechanistic Issues of Molecularly Ordered Assemblies as Templates in Material Synthesis3 questions

    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

    Electron Transfer and Energy Transfer in Supramolecular Systems4 questions

    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

    Influence of Microscopic Aggregation Behavior in Supercritical Fluids on Chemical Reaction Thermodynamics3 questions

    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

    Long-Range Atmospheric Transport of Persistent Organic Pollutants: Cold Trapping Effect2 questions

    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

    Electron Transfer Kinetics and Rate Theory from Weak to Strong Electronic Coupling3 questions

    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

    Biomimetic Assembly of Catalytic Active Sites2 questions

    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

    Study on Methods for Determining Single-Molecule DNA Sequences2 questions

    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

    Methodological Study on Protein Molecular Imprinting3 questions

    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

    How Proteins Fold1 questions

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

    Electrocatalytic Surface Structure Effects3 questions

    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

    Theoretical Models of Electrochemical Interface Structures2 questions

    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

    Kinetically Stable High-Energy Materials6 questions

    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

    Multiferroic molecular materials5 questions

    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]

    Mechanisms of Heterogeneous Catalytic Reactions and Characterization of Active Sites3 questions

    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

    Diversity-Oriented Organic Synthesis1 questions

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

    Second-order tensor calibration: simultaneous direct quantification of multiple components in complex interfering systems1 questions

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

    Non-Petroleum Routes to Polymer Synthesis3 questions

    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

    Valence Bond Theory Hamiltonian Matrix Calculation for Non-Orthogonal Orbitals3 questions

    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

    Certain Scientific Issues in Analytical Chemistry3 questions

    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

    Intermolecular Weak Interactions and Regulation of Functional Supramolecular Materials4 questions

    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

    Molecular Imaging Materials5 questions

    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

    Challenges Faced by First-Principles Electronic Structure Methods in Complex Materials1 questions

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

    Efficient Separation and Analysis of Complex Protein Samples1 questions

    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

    Corrosion Electrochemistry of Complex Systems3 questions

    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

    Selective Separation and Identification of Specific Components in Complex Sample Systems2 questions

    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

    Formation Mechanism of Fullerenes3 questions

    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

    Synergy of Recognition and Catalysis in Polymer-Based Artificial Enzymes1 questions

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

    Chain Entanglement and Network Structure in Solid Polymers4 questions

    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

    Preparation of High-Permeability Inorganic Separation Membranes8 questions

    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)

    Research on Fusion, Analysis, and Modeling Methods of High-Dimensional Multimodal Data2 questions

    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

    High-Efficiency Thermoelectric Materials1 questions

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

    High-Efficiency Nano Hydrogen Storage Materials3 questions

    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

    High-Performance Nonlinear Optical Materials7 questions

    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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