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    Disciplines / Research questions

    Chemistry

    92 research topics · 287 questions

    High-pressure Chemistry5 questions

    1. Unresolved structure, formation mechanisms, and polymeric extension of high-pressure backbone NₓH compounds synthesized from N₂–H₂

    2. Completing the high-pressure Na–Cl phase diagram: unverified stoichiometries (NaCl₇ above 142 GPa), quantitative stabilization mechanism, and ambient recoverability of exotic sodium chlorides

    3. Experimental realization of nitrogen polymerization in ammonium azide under high pressure and temperature, and recovery of the hydrogen-passivated polymeric networks to ambient conditions

    4. Experimental realization and quantitative stability windows of predicted pressure-stabilized helium and neon inclusion compounds with alkali oxides and alkali sulfides

    5. Mechanism and Kinetics of the Pressure-Induced Topochemical Polymerization of Diiodobutadiyne in Bis(pyridyl)oxalamide Cocrystals

    Nanomaterial Solar Cells with High Conversion Efficiency2 questions

    1. Outdoor and ultraviolet durability of the low-index dielectric nanoparticle coloration scheme for high-efficiency colored silicon solar cells

    2. Net efficiency gain without open-circuit-voltage loss in GaAs nanowire/InAs quantum-dot hybrid array solar cells

    Chemical Methylation and Activation of Mercury3 questions

    1. Aging and field representation of species-specific Hg(II) methylation rates in sediments: how FeS-bound and nanoparticulate versus microparticulate HgS phases control Hg(II) availability over environmental timescales

    2. Mechanism, physiological context, and universality of HgcAB-dependent microbial mercury methylation: the surviving open core of the hgcAB discovery question

    3. Cellular activation of dissolved elemental mercury for microbial methylation: molecular pathway and environmental contribution to methylmercury production

    Solid-state Electrode Ion/Electron Transport Processes and Their Coupling Mechanisms2 questions

    1. Microscopic attribution of the higher-frequency semicircle in electron-electron impedance spectra of all-solid-state electrode mixture layers

    2. Origin of the Carbon-Additive-Induced Ionic Resistance Increase in Argyrodite (Li6PS5Cl) Composite Cathodes

    Boron-Hydrogen Bond Activation Promoted by Transition Metals7 questions

    1. Mechanisms of Formal 1,2-Addition across the Fe→B Dative σ-Bond of the Ferraboratrane [κ4-B(mim^But)3]Fe(CO)2

    2. Boryl-dihydrideborate complexes from double B–H activation: the mechanism of the Bcat site exchange in Os(Bcat)(κ²-H₂Bcat)(CO)(P(i)Pr₃)₂, generality across metal fragments and boranes, and catalytic relevance

    3. Catalytic borane-to-borylene conversion and the generality of boron-to-metal alpha-hydride migration in aminoborane activation

    4. Governing factors on the sigma-borane to hydride-boryl continuum: stable intermediate structures, ligand and metal control, and hydrogen-position benchmarks for stretched sigma-borane complexes of rhodium

    5. Elementary Mechanism and Scope of Net Heterolytic B–H and B–B Bond Cleavage Across the Pd–N Bond in a Cationic (PNP)Pd Fragment

    6. Metal–Ligand Cooperative Umpolung of B–H Bonds in Hydroboranes with Cyclopentadienone Iridium Complexes: Scope, Catalytic Implementation, and the Bimetallic Deprotonation Mechanism

    7. Mechanistic Origin of Divergent Dihydroborane Coordination at Group 6 Metal Centers: Bis(σ)-borane versus η6-Arene Complex Formation from [M(CO)3(PCy3)2] (M = Cr, Mo, W)

    Bioavailability of Chemical Pollutants4 questions

    1. Quantifying the phytoplankton biological pump's control over the fate and trophic transfer of hydrophobic organic contaminants in benthic food chains of hypereutrophic lakes

    2. Mechanistic basis of the reduced aqueous bioavailability of highly hydrophobic perfluoroalkyl phosphinic acids in fish

    3. Contribution of DOC-Bound and Particle-Bound Fractions to Uptake and Toxicity of Very Hydrophobic Organic Contaminants in Sediment Toxicity Tests, Relative to the Freely Dissolved Concentration

    4. Molecular-level mechanism of humic-substance-enhanced Pb(II) uptake by freshwater algae: direct identification and kinetics of the HA–Pb–internalization-site ternary complex

    Environmental Pollutants and Neuroendocrine Toxicity2 questions

    1. Molecular pathway from waterborne nitrate and nitrite through nitric oxide and estrogen receptor signaling to tyrosine hydroxylase loss and impaired motor behavior in developing zebrafish

    2. Mechanistic basis and physiological consequences of developmental reprogramming of the hypothalamic–pituitary axis by bisphenol S, BDE-47, and TBBPA in mice

    Interactions Between Environmental Pollutants and Biomacromolecules3 questions

    1. Ligand-to-AF-1 transduction in estrogen receptors: the structural basis of AF-1/AF-2 interdomain communication for environmental endocrine-disrupting ligands

    2. Does Bisphenol A Binding to the Orphan Nuclear Receptor ERRγ Mediate Its Low-Dose Endocrine-Disrupting Effects In Vivo, and Does ERRγ Possess an Endogenous Ligand?

    3. Quantitative mechanism of heavy-metal-ion inhibition of protein folding: thermodynamics, structural determinants, reversibility, and in vivo relevance of multidentate Cd2+^{2+}/Hg2+^{2+}/Pb2+^{2+} complexes with non-native polypeptides

    Efficient Synthesis of Active Natural Products2 questions

    1. Generality of the hidden functional-group-pairing-pattern (FGPP) build/couple/pair strategy across families of complex natural products

    2. Unresolved biosynthesis of englerin A: the unidentified native pathway in Phyllanthus engleri

    Catalytic Purification of Motor Vehicle Exhaust4 questions

    1. Particle-size dependence and mechanistic origin of the oxygen storage capacity of low-defect ceria (CeO2) nanoparticles

    2. Quantitative design rules and host-materials space for self-regenerating noble-metal/oxide automotive-exhaust catalysts

    3. Closing the unpurified-desorption gap of hydrothermally durable zeolite hydrocarbon traps for gasoline cold-start emission control

    4. Quantitative site apportionment, site-resolved storage and regeneration kinetics, and long-term durability of the dual-site Pt/Ba/Co1Mg2Al1Ox NOx storage-and-reduction catalyst

    Molecular Spintronics Based on Molecular Magnetism7 questions

    1. Mechanism and quantitative determination of exchange coupling and exchange-induced magnetic anisotropy at the chemically anchored Co(Pyipa)₂/Fe₃O₄(111) interface

    2. Robust chemically anchored monolayers of endohedral-metallofullerene single-molecule magnets on gold: chemisorption control, cycloaddition-dependent magnetic relaxation, on-surface dilution, and zero-field quantum tunneling

    3. Microscopic mechanism of anomalously slow magnetization switching and nonmonotonic temperature-dependent conductance switching of Mn12 single-molecule magnets on graphene quantum dots

    4. Perfect spin filtering and giant magnetoresistance in Fe3GeTe2 single-molecule spin valves: survival beyond the low-bias idealized window and experimental realization

    5. Electric-field switching of magnetic ground states in single pi-extended metalloporphyrin molecules via tunable superexchange: reliable critical fields and experimental realization

    6. Retention of magnetic bistability in device-integrated single-molecule magnets: microscopic molecule–surface and intermolecular mechanisms

    7. Spintronic function from molecular spins alone: spin-valve response, switching, and spin readout in junctions with nonmagnetic contacts and no applied magnetic field

    Metabolomics Analysis Techniques Based on Nuclear Magnetic Resonance2 questions

    1. Fully automated and transferable metabolite basis-set analysis for metabolite-fraction-library quantitative NMR metabolomics

    2. Robust automated metabolite identification from NMR spectra of complex biofluid mixtures under peak loss, chemical-shift variation, overlap, and reference-database incompleteness

    In Vivo Dynamic Tracing Imaging Based on Quantum Dot Labeling3 questions

    1. Emission mechanism and spectral purity of inverted ZnSe/InP/ZnS near-infrared quantum dots

    2. In vivo lipid-corona exchange of self-assembled lipid-coated nanoparticles: molecular mediators, formulation dependence, functional consequences, and control

    3. Mechanistic basis and rational design of hyaluronic acid nanocarrier targeting and prolonged retention in fibrotic/cirrhotic liver

    Efficient Catalytic Systems for the Selective Oxidation of Methane to Organic Oxygenates2 questions

    1. Closing a hydrogen-peroxide-free catalytic cycle for direct oxidation of methane to methanol with molecular O2 over Au–Pd catalysts under mild conditions

    2. Operando active-site validation and product-branching control in direct room-temperature methane oxidation with O2 over edge-rich MoS2

    Chemical Synthesis of Diamond7 questions

    1. Defect identities and growth mechanisms in rare-earth-metal-catalyzed HPHT diamond synthesis: the 448 nm and 720 nm optical centers, nitrogen gettering via nitride formation, and composition-dependent crystal habit

    2. Single-crystal growth in the direct graphite-to-diamond transformation: mechanism-guided synthesis of macroscopic single-crystalline hexagonal diamond

    3. Formation mechanism, metastability kinetics, porosity control, and mechanical properties of catalyst-free mesoporous nanopolycrystalline diamond synthesized from periodic mesoporous carbon (CMK-8)

    4. Finite-temperature thermodynamics and kinetics of heterogeneous diamond nucleation on defects in the graphite lattice

    5. Mechanism and quantitative characterization of diamond formation from chlorinated organic compounds under alkaline hydrothermal conditions

    6. Mechanism of spark-plasma-induced diamond conversion of carbon nanofibers at low pressure: the role of the pulsed plasma and of the residual iron particles

    7. Microscopic origin of the critical nucleation barrier in diamond chemical vapor deposition: size-dependent interfacial energy, size-dependent surface bonding, or a nonclassical multistep landscape between 22- and 26-carbon molecular nuclei

    Metal-Metal (Multiple) Bonds7 questions

    1. Experimental realization and validation of quintuple and sextuple metal–metal bonding in the predicted third-row bent dimetallocenes Cp₂M₂ (M = Ta, W, Re, Os)

    2. σ-Bond cleavage by metal–metal multiple bonds: scope of the transition-state polarization mechanism and experimental test of the unsymmetrical-chelate pre-polarization design principle

    3. Oxidative stretching of metal–metal bonds: the stretched-bond/cleavage boundary and oxygen-atom-transfer versus single-electron-transfer reactivity of linear M···M≡O dipyridylamido dimers

    4. Realizing and authenticating high-multiplicity uranium-transition-metal bonds: the predicted quadruple-to-quintuple regime in isolable ligand-supported complexes

    5. Open problems of the TcCl2TcCl_2 structure type: the missing technetium dibromide, structures of ReI2ReI_2 and OsI2OsI_2, the α\alpha-TcCl2TcCl_2 intergrowth disorder, and bonding-linked properties

    6. Generality, energetic design rules, and reactivity of Lewis-acid-induced metal–metal multiple bond formation in transition-metal dimers

    7. Generality, formation mechanism, and reactivity of pincer-ligated metal–metal quadruple bonds

    Plasmon Resonance Scattering of Metal Nanoparticles and Their Screening and Purification2 questions

    1. Mechanistic origin of the time-dependent single-nanoparticle plasmon scattering red-shift during CuAAC click coupling: mass transport versus surface reaction kinetics

    2. Shape-selective oxidative dissolution of CTAB-coated gold nanostructures: the mechanistic origin of platelet-versus-nanorod dissolution-rate differences and the quantitative limits of the dissolution–amplification purification strategy

    Producing metallic hydrogen1 questions

    1. Experimental validation of ultrafast photodissociation as a low-pressure route to solid atomic metallic hydrogen

    Mechanisms of Action of Metal Drugs5 questions

    1. Intracellular Cu(I)/Cu(II) redox cycling, autophagy function, and the cellular anticancer mechanism of the first copper(I) anthrahydrazone complex

    2. Molecular target and causal mechanism of the microtubule-cytoskeleton disruption induced by the platinum(II) metallointercalator [Pt(1S,2S-diaminocyclohexane)(5,6-dimethyl-1,10-phenanthroline)]2+^{2+} (56MeSS) and its platinum(IV) prodrugs

    3. Molecular mechanism and cell-line selectivity of HMOX1-mediated ferroptosis induced by the mitochondria-targeted iridium(III) complex IrFN

    4. Molecular targets and mechanism of the TrxR1-independent anticancer activity of the bis-NHC gold(I) complex Au4BC

    5. Molecular target identification, cell-line selectivity, and preclinical evaluation of the anticancer quinolinethiolato-bridged triosmium carbonyl cluster [Os3(CO)10(μ-H)(μ-S)(C9H6N)]

    Determination of Crystal Defects and Their Relationship with Solid Properties8 questions

    1. Defect-structure origin of the Young's modulus and breakage strength distributions of single high-aspect-ratio solution-grown molecular crystals

    2. Quantitative processing-to-plasticity chain for room-temperature dislocation mobility in SrTiO3_3: point-defect populations, pinning species, and optimal growth composition

    3. Defect-mediated superfluid mass transport in solid 4^4He: which crystalline defects support intrinsic superflow, and how does local defect-core superfluidity map quantitatively to measured global mass flux?

    4. Microscopic identification, pinning theory, and forced-diffusion kinetics of quenching defects in the Peierls conductor o-TaS3_3

    5. Quantum tunneling or thermal activation: the mechanism of basal dislocation glide in hcp 4He crystals at the lowest temperatures

    6. Quantitative defect–property correlations and growth optimization in l-histidinium maleate (LHM) single crystals

    7. General defect identification in Bragg coherent X-ray diffraction of face-centred cubic nanocrystals: multiple interacting defects and superposed strain

    8. Microscopic theory of nonideal crystals beyond linear response: large deformations, onset of plasticity, and unification of reciprocal-space and spatial projection descriptions

    Conformational Changes of Polyelectrolytes4 questions

    1. Quantitative theory and experimental validation of trivalent-rich ion jacket control of flexible polyelectrolyte conformation

    2. Chain-length, salt, and ion-size dependence of the collapse and expansion kinetic scaling exponents of a single polyelectrolyte chain with hydrodynamic interactions

    3. Is the cylindrical globule the transition state of the globule-to-pearl-necklace transition of a single polyelectrolyte in a poor solvent?

    4. First-principles mechano-statistical theory of intramolecular charge fluctuations in flexible weak polyelectrolytes

    Polymer Photonic Crystals1 questions

    1. Quantitative stage-resolved monitoring of reaction conversion for reproducible all-polymer PVDF-CTFE/resol one-dimensional photonic crystals

    Design and Synthesis of Molecular Magnet Materials for Quantum Computers6 questions

    1. Mechanism-resolved spin relaxation and decoherence in the star-shaped Fe4 single-molecule magnet in frozen solution: Raman-versus-Orbach relaxation, the intramolecular superhyperfine contribution, and the path to microsecond coherence times

    2. Materials realization of the Molecular Spin Quantum Processor blueprint: synthesizing and integrating molecular-nanomagnet qudits that meet its coupling, addressability, and on-chip coherence requirements

    3. Joint realization of the electronic design criteria for lanthanoid-based molecular spin qubits

    4. Microscopic origin of the 1/f1/f transverse-anisotropy fluctuations limiting clock-transition coherence in the Cr7_7Mn molecular nanomagnet

    5. Decoherence scaling and electron-electron flip-flop limits at the clock transition of the HoW10 molecular spin qubit

    6. Analytic structure–coherence design rules for molecular spin qubits beyond spin-12\frac{1}{2} proton baths: pair-level echo-decay theory for quadrupolar and heteronuclear baths, and quantitative crystalline host-matrix engineering

    Regulation of Semicrystalline Chain Macromolecule Textural Structures3 questions

    1. Quantitative mechanism of crystallization-induced negative pressure, melt flow, and nanoparticle redistribution at spherulite growth fronts in semicrystalline polymer nanocomposites

    2. Microscopic identity of flow-induced crystallization precursors and the route to shish formation in isotactic polypropylene

    3. Molecular mechanism of shish formation in flow-induced polymer crystallization: long-chain catalysis, shish composition, and the missing direct molecular-scale evidence

    Catalytic Role of Nano Gold and Its Environmental Applications2 questions

    1. Open mechanistic questions for atomically precise gold-nanocluster flow-through electro-Fenton: active Au valence states, the origin of the nanocluster size advantage, and coupled H2O2 generation–activation under continuous operation

    2. Open mechanistic questions in electrostatically driven multielectron-transfer photocatalysis with gold nanoparticles: photothermal versus hot-carrier origin, ligand-shell charge delivery, and generalization beyond nicotinamide cofactor regeneration

    Multilevel Programmed Assembly of Nanoparticles3 questions

    1. Densification mechanisms and quantitative order-retention limits in sintered nanocomposite-tecton superlattice solids

    2. Quantitative energetic and kinetic model for self-regulated valence and geometry in the co-assembly of block-copolymer micelles and hard nanoparticles

    3. Experimental validation of polymerization-like self-assembly kinetics and valence-dependent sol–gel–crystal boundaries for spherical, limited-valence DNA-encoded nanoparticles

    Density Functional Theory Capable of Handling Strong and Weak Interactions Simultaneously2 questions

    1. Exchange–correlation functionals from the strictly correlated electrons limit: exact evaluation for general 3D systems, size-consistent corrections, and robust interpolation across weak and strong correlation

    2. Toward a general dispersion-inclusive density-functional model for materials: delocalized metallic fluctuations, semiempirical polarizability, ionic references, and universal range separation in MBD-NL-type methods

    Dose Delivery of Pesticides2 questions

    1. Quantitative generality, surfactant-transport kinetics, and field-scale spray optimization for surfactant-mediated suppression of droplet rebound on pathogen-modified hydrophobic leaf surfaces

    2. Composition-based prediction and generalization of active-ingredient transfer between pesticide products and adjuvant systems in the spray mix tank

    Chemical Mechanisms of Stratospheric Ozone Depletion2 questions

    1. The cause of the model–observation hydrogen chloride discrepancy in the wintertime polar vortex stratosphere

    2. Heterogeneous chlorine activation in the tropical lowermost stratosphere: kinetics on realistic aerosol, observational test, and ozone attribution under monsoon conditions

    Universal Linear-Scaling First-Principles Electronic Structure Theory2 questions

    1. Black-box parameter selection and cost–accuracy trade-offs for contour-integral eigenstate extraction in O(N) density functional theory

    2. Open development problems of the random Green's function (rGF) linear-scaling electronic-structure method: non-orthogonal-basis acceleration, variance reduction, and demonstration beyond density-functional tight-binding

    Safe and Efficient Hydrogen Storage3 questions

    1. Experimental verification of pressure-tunable reversible hydrogen storage in Ca-intercalated COF-1

    2. Decade-scale vacuum endurance of automotive cryogenic pressure vessels for hydrogen storage: insulation degradation tolerance and in-service vacuum regeneration

    3. Hydride-storage-specific equipment reliability data and verification of the inherent-safety ranking of hydrogen storage technologies

    Novel Proton Exchange Membranes for Fuel Cells4 questions

    1. Long-term durability, degradation mechanisms, and application qualification of acid-free cerium ultraphosphate/polybenzimidazole composite proton-exchange membranes at intermediate temperature

    2. Synthesis and experimental validation of double-sided graphanol as an anhydrous proton-conducting membrane

    3. Durability, methanol-crossover, and loading trade-off questions for electrospun Cu-MOF@PVDF–PS composite proton-exchange membranes

    4. Resolving the cross-linking trade-off in phosphoric-acid-doped polybenzimidazole high-temperature proton-exchange membranes: simultaneous acid uptake, conductivity, mechanical robustness, acid retention, and oxidative stability

    Fundamental Issues in Chemical Genomics Research on Human Gene G-Quadruplex Structures3 questions

    1. Causal and mechanistic dissection of endogenous DNA G-quadruplex regulation of transcription at genome scale in human cells

    2. Sequence selectivity of monohydrazone G-quadruplex ligands: molecular basis of differential binding to parallel telomeric (Tel23-p) versus c-Kit2 G4s, cellular targeting, and biological outcome

    3. Mechanism and transcriptional causality of the G-quadruplex-organized protein interactome at human gene promoters

    How to Achieve Regulation of HIV Viral Transcription in Vivo by Small Molecules3 questions

    1. Cell-type-specific action of HIV-1 TAR RNA-binding transcription inhibitors: mechanism, structural validation, and latency outcome

    2. Unresolved questions in establishing CDK8/19 Mediator-kinase inhibition as a "block and lock" strategy for durable HIV-1 proviral latency

    3. Where translationally repressed cyclin T1 mRNA resides in quiescent memory CD4+ T cells, and how RasGRP1-ERK-mTORC1 signaling selectively relieves its repression

    Upconversion Luminescent Materials and Their Applications7 questions

    1. Development of Ln3+-doped YF3 sol-gel nano-glass-ceramics for high-order UV up-conversion: absolute efficiency, high-excitation-density behaviour, and device integration

    2. Quantitative design rules for oxygen-tolerant, low-threshold triplet-triplet annihilation upconversion in water via supramolecular host-guest assembly

    3. Metal-free, air-stable, sunlight-threshold solid-state visible-to-ultraviolet photon upconversion based on sterically protected π-chromophores

    4. Predictive design and generality of two-color cooperative direct-pumping for upconversion luminescence in lanthanide-doped nanocrystals

    5. Steady-state visible-to-UVC photon upconversion via triplet–triplet annihilation under low-intensity incoherent illumination

    6. Fully integrated solid-state OLED-pumped triplet–triplet-annihilation photon-upconversion layers with practical efficiency

    7. Quantitative mechanism of 1550 nm-excited up-conversion in the combustion-synthesized Ba–Na–Y–F:Er³⁺ phosphor: separating excited-state absorption, energy-transfer up-conversion, and cross-relaxation across the Er³⁺/Y³⁺ ratio

    What is the biosynthesis and combinatorial biosynthesis of natural products2 questions

    1. Mechanistic basis of the fungal decalin-containing diterpenoid pyrone (DDP) biosynthetic library: C-8 substrate selectivity of tailoring enzymes, molecular targets of nanomolar bioactivities, and covalent amyloid-β–lysine adduct chemistry

    2. Unresolved problems in stochastic combinatorial biosynthesis of fusidane-type antibiotics: substrate-dependent specificity shifts in CepB4 and CepD2, production, lead improvement, and strategy scope

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