Abstract Topics in Chemistry

Concepts like orbitals, symmetry, entropy, and reaction networks make chemistry powerful precisely because they are abstract yet testable. We are TopicSuggestions, a team of academic researchers, and today we will share clear, student‑friendly angles on abstract chemistry themes you can turn into essays, talks, or projects.

We know these abstract chemistry topic ideas can feel distant, but they anchor spectroscopy, materials design, catalysis, and biochemical control, so we set them up with concrete examples and manageable scope. Our thesis is simple: by organizing abstractions into core theories, analytical tools, and real‑world frontiers, you can learn them faster and explain them better.

Best Abstract Chemistry Topic Ideas

We will map the list by sections—fundamental concepts (quantum and thermodynamic ideas), methods and representations (group theory, statistical models, computational thinking), and emerging connections (green chemistry, machine learning, and philosophy of models)—each with concise prompts you can use immediately.

1. Drafting My Identity with Version Control

– How do I narrate my life as a series of commits, and what “revert” moments would I defend in an interview?
– When do we fork our values from our upbringing, and how do we merge conflicts without losing integrity?
– How would I document a changelog of my beliefs so a stranger could understand my evolution?
– What happens if I treat future goals as pull requests that my present self must review?

2. Renting Other People’s Eyes to See Myself

– How do I borrow perspectives without turning into a mirror, and where do I draw the boundary of self?
– When do we pay “attention rent” to influential people, and is the price worth the clarity we gain?
– How would I design a safe experiment to test who I am through someone else’s worldview?
– What happens if I return someone’s lens with interest—do I change them as much as they change me?

3. Planting a Garden of Attention

– How do I cultivate focus like seasonal crops, and which distractions make good compost?
– When do we prune information to let deep thinking get sunlight?
– How would I explain my daily “watering schedule” for curiosity to a skeptical examiner?
– What happens if I let attention go wild—does creativity bloom or do weeds take over?

4. Negotiating Silence as a Speech Strategy

– How do I use pauses as meaningful content rather than empty air?
– When do we let silence carry disagreement without turning it into conflict?
– How would I measure the persuasive power of a well-timed pause in a high-stakes answer?
– What happens if I respond with structured silence to a question I cannot yet frame?

5. Designing Rooms Inside a Minute

– How do I partition sixty seconds into entry, exploration, and exit to speak with depth under pressure?
– When do we choose to leave a “door” open for follow-up versus closing the room with a thesis?
– How would I furnish a one-minute answer so it feels lived-in, not cluttered?
– What happens if I invite the listener to walk through the minute with me rather than observe it?

6. Co-authoring with My Mistakes

– How do I renegotiate authorship when an error contributes a better idea than I planned?
– When do we credit serendipity without excusing negligence?
– How would I frame a failure as a collaborator in my narrative without sounding evasive?
– What happens if I intentionally prototype badly to discover paths I would never choose?

7. Forecasting My Emotions like Weather

– How do I read atmospheric signs of a mood front before it arrives?
– When do we cancel or reroute plans because an internal storm is likely?
– How would I build a personal barometer to predict performance under stress?
– What happens if I publish an emotional forecast to people who rely on me?

8. Archiving the Future: Letters to Who I Might Become

– How do I write to a future self I cannot yet understand, and what tone earns their trust?
– When do we seal intentions so they survive trend erosion and peer pressure?
– How would I test whether a promise to my future self is ethically binding today?
– What happens if my future self rejects the archive—do I revise history or accept divergence?

9. The Economics of Kindness in Daily Micro-Exchanges

– How do I budget empathy when time is scarce and requests are many?
– When do we invest in small kindness with compound interest versus spend it as a one-off gift?
– How would I price the opportunity cost of a courteous delay in a fast conversation?
– What happens if I create a kindness deficit—who pays it back and how?

10. Translating Thoughts from Images to Sentences

– How do I convert a mental picture into words without losing color and depth?
– When do we keep a metaphor literal to preserve precision, and when do we let it breathe?
– How would I detect where my idea gets lost in translation for a listener from another culture?
– What happens if I narrate the image as a sequence of actions rather than a static scene?

11. Chiral quantum solvation at liquid-metal interfaces

We ask: Can we realize and measure chiral-dependent solvation shells and electron delocalization for small molecules adsorbed on liquid metal surfaces? We ask: How does interfacial quantum screening modify stereoselective reaction pathways? We will develop atomistic electronic structure simulations coupled with time-dependent density functional theory for solvated adsorbates and we will perform in situ circular dichroism and ultrafast photoemission experiments on liquid Ga/In alloy interfaces functionalized with chiral ligands to correlate chirality, solvation structure, and reactivity.

12. Programmable ligand-field landscapes using DNA origami for single-atom catalysis

We ask: Can we program spatially precise ligand fields around single metal atoms using DNA-origami scaffolds to tune d-orbital splitting and catalytic selectivity? We ask: How reproducible and stable are such scaffolded single-atom catalysts under reaction conditions? We will design and synthesize DNA-origami constructs bearing chelating moieties, we will embed single metal atoms via controlled coordination, and we will characterize electronic structure and catalytic turnover using single-molecule electrochemistry, X-ray absorption spectroscopy, and kinetic isotope probing.

13. Metabolic-inspired synthetic reaction networks for non-equilibrium self-healing polymers

We ask: Can we engineer non-biological reaction cycles that mimic metabolic flux to drive continuous self-repair in polymer networks far from equilibrium? We ask: What minimal set of reversible and dissipative chemical steps yields robust, autonomous healing under mechanical stress? We will create coupled reaction modules (e.g., fuel-driven reversible covalent bonds, redox shuttles) embedded in polymer matrices, we will quantify flux using real-time spectroelectrochemistry, and we will model network dynamics with stochastic chemical kinetics to link molecular flux to macroscopic healing metrics.

14. Entropy-coded reaction selectivity via isotopologue patterning

We ask: Can spatial or sequence-specific placement of heavy isotopes in reactant ensembles bias product distributions through entropic control rather than enthalpic modification? We ask: How large must isotopologue patterning be to observe measurable shifts in selectivity for competing pathways? We will synthesize libraries of positionally labeled isotopologues, we will perform microfluidic competition assays monitored by high-resolution mass spectrometry, and we will develop statistical-mechanical models quantifying configurational entropy contributions to activation free energies.

15. Photothermal plasmonic radical-pair chemistry at sub-monolayer coverage

We ask: Can localized plasmonic heating and near-field enhancement at sub-monolayer coverages enable controllable radical-pair formation and selective bond cleavage on nanoparticle surfaces? We ask: How does the interplay of localized temperature spikes and hot-carrier transfer affect radical lifetimes and recombination pathways? We will fabricate sparsely functionalized plasmonic arrays, we will combine ultrafast pump-probe spectroscopy with temperature-sensitive single-molecule reporters, and we will simulate coupled heat and carrier transport to correlate nanoscale thermal gradients with radical chemistry outcomes.

16. Topological descriptors for reaction pathways via persistent homology

We ask: Can persistent homology and topological data analysis provide low-dimensional, transferable descriptors that classify reaction mechanism families across molecular sizes? We ask: How do topological invariants correlate with barrier heights and mechanistic branching? We will compute persistence diagrams from high-dimensional potential energy surfaces and molecular dynamics ensembles, we will train interpretable machine-learning models linking topological features to kinetics, and we will validate predictions on diverse reaction sets including pericyclic and radical rearrangements.

17. Chemically mediated social behavior in synthetic microbial consortia via a small-molecule grammar

We ask: Can we design a minimal “chemical grammar” of signaling molecules that programs collective behaviors (aggregation, division of labor, resource partitioning) in mixed-species consortia without genetic modification? We ask: Which molecular interaction motifs yield robust pattern formation under environmental noise? We will design small-molecule libraries with tunable diffusion and receptor specificity, we will implement microfluidic co-culture assays that map spatiotemporal responses, and we will construct reaction–diffusion models that connect chemical grammar rules to emergent community phenotypes.

18. Spin-selective electrochemical CO2 reduction through chiral peptide monolayers under GHz irradiation

We ask: Can we synergistically combine chiral-induced spin selectivity from peptide monolayers with high-frequency electromagnetic driving to enhance selectivity and lower overpotentials for specific CO2 reduction products? We ask: Does GHz irradiation modify spin lifetimes or interfacial electron transfer pathways to produce new selectivity windows? We will assemble chiral peptide-modified electrodes, we will perform spin-resolved electrochemical measurements under controlled GHz fields, and we will measure product distributions with online chromatography while modeling spin-dependent transfer using nonadiabatic dynamics.

19. Localized anharmonic vibrational energy flow mapping with ultrafast electron diffraction

We ask: Can we resolve site-specific anharmonic vibrational energy redistribution in molecules and solids on femtosecond timescales using ultrafast electron diffraction and tailored impulsive excitation? We ask: How do anharmonic couplings dictate energy funneling relevant to bond activation? We will implement mode-selective optical pumping, we will collect time-resolved diffuse electron scattering to extract real-space vibrational amplitudes, and we will compare results with anharmonic quantum dynamics and machine-learned potential energy surfaces.

20. Nonlinear ionic liquid dielectric sculpting to control reaction coordinate landscapes

We ask: Can we engineer spatially and temporally varying dielectric environments within ionic liquids to reshape reaction coordinate barriers and channel product outcomes? We ask: What nanoscale ionic structuring motifs produce the strongest nonlinear dielectric responses that couple to transition-state stabilization? We will formulate ionic liquids with photo-switchable ions and embed them in nanoconfined geometries, we will probe local dielectric changes with pump-probe THz spectroscopy and scanning probe dielectric microscopy, and we will model reaction kinetics with position-dependent dielectric-corrected free energy surfaces.

21. Topo-electronic chirality mapping in single-molecule quantum dots

We propose to investigate how topological defects and molecular geometry create chiral electronic states in single-molecule quantum dots.
We pose the following research questions: 1) Can we resolve and classify topo-electronic chirality at the single-molecule scale? 2) How do atomic-scale topological defects control selection rules for circularly polarized emission and conductance? 3) Can we design chemical handles to switch topo-electronic chirality reversibly?
We will work on this by combining scanning tunneling/optical spectroscopy, time-dependent DFT and tight-binding models, and machine-learning classification of spectroscopic maps to correlate structure, topology, and chiral electronic response.

22. Entropy-driven polymorph selection in nanoconfined ionic liquids

We propose to study how confinement and surface chemistry invert enthalpy–entropy balances to select nonclassical polymorphs of ionic liquids.
We pose the following research questions: 1) Under what confinement regimes does entropy dominate over enthalpy for polymorph stability? 2) How does surface functionalization steer packing motifs and dynamic heterogeneity? 3) What are the kinetic pathways for polymorph transitions under confinement?
We will work on this by performing grand-canonical and enhanced-sampling molecular simulations, in situ nanocalorimetry and AFM/NR measurements, and by developing reduced-order thermodynamic models that quantify confinement-driven entropy contributions.

23. Chemically gated quantum coherence in synthetic proton wires

We propose to explore control of quantum coherence and decoherence in synthetic proton-conducting chains via chemical gating and environment engineering.
We pose the following research questions: 1) Can chemical substituents or external fields modulate coherent proton transfer lengths? 2) How do vibrational bath characteristics govern the crossover between coherent and incoherent proton transport? 3) Can we exploit coherence to enhance directional proton transport in artificial systems?
We will work on this by integrating path-integral and nonadiabatic dynamics simulations with ultrafast 2D-IR spectroscopy and isotopic substitution experiments to correlate coherence signatures with chemical structure and gating.

24. Dynamic isotope-resolved catalytic microenvironments

We propose to map time-resolved, spatially resolved isotope effects inside heterogeneous catalyst microenvironments to reveal hidden mechanistic fluxes.
We pose the following research questions: 1) How do local isotope distributions evolve during catalytic turnover and deactivation? 2) Can isotope heterogeneity reveal parallel microkinetic pathways inaccessible to bulk measurements? 3) How does catalyst morphology couple to isotope-selective reaction channels?
We will work on this by deploying spatially resolved isotope labeling combined with nanoscale secondary-ion mass spectrometry, operando spectroscopy, and microkinetic modeling that links isotope maps to site-resolved reaction networks.

25. Frustrated supramolecular phases in adaptive solvent matrices

We propose to identify and control emergent frustrated phases in solvent matrices that dynamically adapt their interaction motifs around solutes.
We pose the following research questions: 1) What classes of frustration (geometric, energetic, kinetic) appear in adaptive solvent matrices? 2) How do frustrated solvent phases influence selectivity and reaction rates of encapsulated solutes? 3) Can we program solvent adaptivity to switch between distinct supramolecular phases on demand?
We will work on this by synthesizing tunable solvent networks, performing SAXS and rheology to detect mesoscale order, and using coarse-grained and atomistic simulations with feedback-driven experiments to map phase diagrams.

26. Phonon-mediated redox coupling in layered metal–organic frameworks

We propose to probe how lattice vibrations mediate and modulate redox coupling between electronically active nodes in layered MOFs.
We pose the following research questions: 1) Which phonon modes most strongly couple to electron-transfer rates between nodes? 2) How do guest molecules and layer stacking alter vibronic pathways for redox chemistry? 3) Can phonon engineering enable temperature-independent or switchable redox behavior?
We will work on this by combining inelastic neutron and Raman spectroscopy, temperature-dependent electrochemistry, and DFT phonon plus Marcus-theory informed simulations to quantify phonon contributions to redox kinetics.

27. Information-encoded self-assembly using graded chemical gradients

We propose to encode complex target architectures in spatially graded chemical fields that guide self-assembly via local rule sets.
We pose the following research questions: 1) What minimal gradient complexity is required to encode a given structural information content? 2) How robust is gradient-encoded assembly to noise and diffusion? 3) Can we implement error-correcting local interactions to improve yield?
We will work on this by fabricating microfluidic gradient generators, designing modular building blocks with programmable surface chemistries, and simulating reaction–diffusion–assembly dynamics with information-theoretic metrics to optimize encoding strategies.

28. Topochemical reaction networks under cyclic mechanical stress

We propose to characterize how periodic mechanical strain alters topochemical reaction networks and drives non-equilibrium product distributions in crystalline solids.
We pose the following research questions: 1) How does cyclic strain bias reaction pathways and defect formation compared to static or thermal activation? 2) What are the thresholds for reversible vs irreversible topochemical transformations under oscillatory load? 3) Can mechanical cycling be used to steer reaction networks toward desirable metastable products?
We will work on this by conducting operando X-ray/neutron diffraction under controlled cyclic deformation, complemented by molecular dynamics with explicit strain protocols and network kinetics modeling to map stress–reaction phase space.

29. Non-classical solvation shells around hyperpolarizable ions

We propose to investigate anisotropic, non-spherical solvation structures that arise around highly polarizable ions and their impact on reactivity and spectra.
We pose the following research questions: 1) Do hyperpolarizable ions induce directionally dependent solvent structuring that departs from classical radial solvation shells? 2) How does anisotropic solvation affect activation barriers and selectivity in nearby reactions? 3) Can we detect directional solvation signatures spectroscopically and computationally?
We will work on this by combining polarizable-force-field molecular dynamics, anisotropic pair-correlation analyses, dielectric and Raman spectroscopy, and targeted perturbations (field orientation, confinement) to reveal non-classical solvation motifs.

30. Emergent catalytic behavior at hybrid organic–inorganic domain boundaries

We propose to study catalytic mechanisms that arise specifically at the mesoscale boundaries between organic and inorganic domains in hybrid materials.
We pose the following research questions: 1) What unique active-site motifs form exclusively at organic–inorganic interfaces and how do they mediate multi-electron/multi-proton processes? 2) How does domain morphology control cooperative catalytic pathways and mass transport? 3) Can we design boundary chemistry to combine enzyme-like specificity with inorganic robustness?
We will work on this by applying atomic-resolution microscopy and operando spectroscopy to correlate structure with reactivity, and by developing multiscale simulations linking interfacial electronic structure to emergent kinetics and transport.

31. Quantum-informed topological descriptors for solvent dynamics

We propose research questions: (1) Can we define topological invariants of solvent density fields that correlate with quantum solute–solvent coupling? (2) How do these invariants predict ultrafast solvation response across polar and nonpolar solvents? (3) Can we compress quantum-solvent interactions into low-dimensional, topology-preserving descriptors useful for machine learning?
We outline how to work on this: We will combine ab initio molecular dynamics snapshots with topological data analysis (persistent homology) to compute solvent-field invariants, we will correlate those invariants with calculated solute excitation energy shifts and nonadiabatic coupling metrics, and we will validate descriptor utility by training ML models to predict solvation dynamics from topology rather than full-field representations.

32. Programmable transient covalent networks for adaptive catalysis

We propose research questions: (1) Can we design covalent bond networks whose connectivity and catalytic sites reconfigure on defined timescales under benign stimuli? (2) How does transient network topology affect turnover frequency and selectivity for multi-step reactions? (3) Can programmability be encoded via orthogonal, stimulus-responsive reversible covalent chemistries?
We outline how to work on this: We will survey reversible covalent motifs (e.g., boronate esters, imines, disulfides) for orthogonality, model network evolution kinetics with stochastic network theory, and pair computational kinetics with catalysis assays using inert tracers to probe transient active-site exposure—focusing on design rules rather than stepwise lab protocols.

33. Inverse-design of electron–phonon coupling landscapes in organic semiconductors

We propose research questions: (1) Can we inverse-design molecular ensembles whose phonon spectra minimize deleterious electron–phonon scattering while preserving mobility-favorable packing? (2) What are the minimal structural motifs that decouple low-frequency intermolecular modes from charge transport pathways? (3) How robust are optimized landscapes to thermal disorder?
We outline how to work on this: We will develop a differentiable pipeline linking molecular structure to computed phonon densities and electron–phonon coupling tensors, apply gradient-based optimization to propose candidate molecules/crystal packings, and assess robustness via finite-temperature ensemble averaging—emphasizing computational design and experimental validation frameworks.

34. Chemomechanical memory in single-molecule rotaxanes

We propose research questions: (1) Can single-molecule mechanically interlocked architectures store and read chemical-state histories via mechanoresponsive optical/electrochemical signatures? (2) What molecular motions encode multi-bit memory under repeated chemical stimuli? (3) How do solvent and ionic environments modulate retention and erasure kinetics?
We outline how to work on this: We will design rotaxane derivatives with spectroscopically distinguishable states, model state-transition networks and mechanical hysteresis using coarse-grained dynamics, and propose noninvasive readout strategies (spectroelectrochemistry or single-molecule fluorescence) for state discrimination—aiming for conceptual device-level metrics.

35. Environmental isotopic tagging via engineered supramolecular hosts

We propose research questions: (1) Can bespoke host molecules selectively bind and concentrate rare isotope variants (e.g., 13C, 15N, 18O) from dilute environmental samples to enable low-cost isotope analysis? (2) What host–isotope interactions exploit subtle mass-dependent vibrational shifts for selectivity? (3) How can binding kinetics be tuned to allow reversible capture and release for sampling workflows?
We outline how to work on this: We will computationally screen supramolecular cavities for isotope-dependent binding free-energy differences using vibrationally resolved QM/MM models, prioritize hosts with feasible synthesis, and design reversible capture strategies for enrichment prior to mass-spectrometric analysis—keeping methods at the conceptual and modeling level.

36. Machine-readable provenance metadata schemas for chemical kinetics datasets

We propose research questions: (1) What minimal provenance fields are required to ensure reproducibility and reuse of reaction-rate and mechanism datasets across computational and experimental sources? (2) How do provenance schemas impact downstream ML model fairness and transferability? (3) Can we automate provenance extraction from legacy lab notebooks and simulation logs?
We outline how to work on this: We will develop an extensible JSON-LD schema capturing experimental conditions, instrument calibration, computational method details, and uncertainty propagation, we will run user studies with chemists to refine fields, and we will prototype parsers using NLP to recover provenance from unstructured records—targeting community-adoptable standards rather than implementation minutiae.

37. Emergent reactivity in confined plasmonic hot-carrier reactors

We propose research questions: (1) Do ensembles of plasmonic nanoparticles coupled in confined geometries produce cooperative hot-carrier distributions that enable reaction channels absent in isolated particles? (2) How do electromagnetic mode hybridization and nanoscale confinement reshape selectivity maps for redox reactions? (3) Can we control emergent pathways by tuning interparticle spacing and dielectric environment?
We outline how to work on this: We will simulate coupled plasmonic systems to compute spatially resolved hot-carrier generation rates, integrate that with microkinetic models of surface reactions to predict emergent product distributions, and identify design knobs (geometry, gap dielectric) for experimental groups to test—emphasizing multiscale modeling and theory.

38. Stereoelectronic catalysis via dynamic orbital steering

We propose research questions: (1) Can we design catalysts that dynamically modulate local orbital overlap (via conformational changes or redox states) to steer stereoelectronic pathways toward specific enantiomers? (2) What are predictive orbital metrics that correlate with stereochemical outcomes under dynamic steering? (3) How fast must steering occur relative to transition-state lifetimes?
We outline how to work on this: We will identify catalyst scaffolds amenable to reversible electronic modulation, compute time-dependent orbital overlap and transition-state energetics using nonadiabatic approaches, and map catalyst motion timescales onto stereochemical branching probabilities—providing a theoretical framework rather than synthetic protocols.

39. Deep generative models for reaction-pathway entropic barriers

We propose research questions: (1) Can deep generative networks learn to propose low-entropy and high-entropy transition-state ensembles for a given reactant set? (2) How do entropic contributions predicted by generative models compare with explicit canonical-ensemble transition-state sampling? (3) Can we bias synthetic route planning by targeting entropically favorable pathways?
We outline how to work on this: We will train conditional generative models on computed reaction-path datasets annotated with enthalpic and entropic barrier decompositions, we will use learned latent spaces to propose pathway variants that minimize entropic penalties, and we will benchmark against enhanced-sampling free-energy methods—focusing on methodological development for cheminformatics.

40. Cross-modal chemical intuition transfer between human experts and AI via interactive counterfactuals

We propose research questions: (1) Can interactive counterfactual explanations of model predictions accelerate human expert acquisition of chemical intuition for novel compound classes? (2) Which counterfactual modalities (textual, structural, spectral) best transfer tacit knowledge between AI and chemists? (3) How does bidirectional training—experts correcting AI counterfactuals—improve model robustness and human learning?
We outline how to work on this: We will develop an experiment platform presenting model-derived counterfactual molecules and explanations to chemists, measure learning outcomes and predictive improvements, iterate on multimodal counterfactual generation techniques, and analyze the co-evolution of human and model expertise through controlled studies—emphasizing human-centered evaluation and ethics.

41. Quantum-Topo Solvent Motifs: How solvent collective topology affects electron transfer

We propose to characterize solvent arrangements that act as topologically protected environments for charge-transfer events.
Research questions:
– How do persistent, loop-like hydrogen-bond networks in polar solvents modulate nonadiabatic electron-transfer rates?
– Can we define topological invariants for dynamic solvent configurations that predict reaction coordinate robustness?
– What solvent composition and confinement conditions maximize topological protection of charge carriers?
How we would work on this:
We will combine ab initio molecular dynamics with time-dependent density functional theory and compute pathway-dependent Berry phases for solvated redox pairs. We will use trajectory-based topological analysis and machine-learned classifiers to map solvent motifs to transfer outcomes, then propose mesoscopic confinement experiments (spectroscopy under nanoconfinement) to validate predictions.

42. Entropy-Engineered Ligand-Exchange Kinetics in Colloidal Nanoparticles

We aim to control ligand-exchange pathways by tuning configurational entropy rather than enthalpy.
Research questions:
– How does ligand conformational multiplicity influence exchange barriers on nanoparticle surfaces?
– Can we design ligand mixtures that present entropic funnels to accelerate desirable exchanges while suppressing others?
– What are measurable spectroscopic signatures of entropic control in ligand dynamics?
How we would work on this:
We will parameterize coarse-grained models to capture ligand conformational ensembles and run enhanced-sampling kinetics (e.g., metadynamics) to extract exchange free-energy surfaces. We will couple simulations with single-particle spectroscopic assays and temperature-dependent kinetics to separate entropic and enthalpic contributions.

43. Chirality Transfer via Vibrational Polaritons in Molecular Ensembles

We will explore whether strong light–matter coupling can mediate transfer or amplification of molecular chirality through shared vibrational polariton modes.
Research questions:
– Can a chiral molecule imbedded in an infrared cavity impose handedness onto an achiral neighbor via polaritonic coupling?
– What mode symmetries and cavity detunings maximize chiral transfer efficiency?
– Are there reciprocal effects where collective chirality modifies polariton dispersion in detectable ways?
How we would work on this:
We will develop coupled-mode theoretical models combining molecular vibrational Hamiltonians with cavity QED and run many-body simulations to predict enantiomeric imbalance dynamics. We will then propose polarized IR circular dichroism and angle-resolved polariton spectroscopy experiments to observe predicted signatures.

44. Meta-Stable Hydrogen-Bond Networks as Transient Information Carriers

We propose treating networks of hydrogen bonds as programmable, transient memory elements for chemical information processing.
Research questions:
– What network topologies support metastable states with lifetimes suitable for short-term chemical memory?
– How can external fields, pH, or ion gradients write, read, and erase network states reliably?
– Can sequences of network reconfigurations implement logical operations at the supramolecular scale?
How we would work on this:
We will model hydrogen-bond networks using kinetic Monte Carlo and graph-theory metrics to identify metastable motifs and transition pathways. We will design stimulus-responsive monomers with predictable bonding patterns and suggest fluorescence-based state readouts under controlled environment changes.

45. Frustrated Aromaticity Landscapes: Mapping competing aromatic and antiaromatic domains

We will investigate molecules and assemblies where local aromatic stabilization competes spatially, producing frustrated electronic landscapes.
Research questions:
– How do competing sub-ring aromaticities redistribute π-electron currents under perturbation?
– Can frustration be harnessed to create switchable conductivity or localized excited states?
– What spectroscopic fingerprints distinguish frustrated aromatic domains from classical aromatic/antiaromatic compounds?
How we would work on this:
We will perform multi-reference electronic structure calculations and current-density visualizations to map aromatic fluxes, then propose optical and NMR probes sensitive to ring currents. We will use chemical substitution and mechanical strain (computationally and in molecular design) to tune frustration and predict switchable behaviors.

46. Programmable Molecular Oscillators Driven by Non-Equilibrium Isotope Gradients

We propose oscillatory chemical systems whose phases are controlled by spatial or temporal isotope gradients rather than conventional chemical feedstocks.
Research questions:
– Can isotope-dependent kinetic isotope effects create self-sustained oscillations when coupled to diffusion?
– How do isotope gradients interact with autocatalytic networks to set oscillator frequency and amplitude?
– Can we encode timing information via designed isotope distributions?
How we would work on this:
We will build reaction–diffusion models incorporating isotope-specific rate laws and simulate pattern formation and temporal oscillations. We will identify candidate reversible reactions with significant isotope sensitivity for experimental realization via non-invasive isotopic labeling and spatiotemporal monitoring (e.g., spectroscopic imaging).

47. Chemical Analogues of Neural Plasticity: Adaptive Catalytic Surfaces

We will design catalytic surfaces whose active-site distribution evolves with usage history, analogously to synaptic plasticity.
Research questions:
– What surface processes (migration, coordination change, small-molecule-mediated restructuring) can encode activity-dependent strengthening or weakening?
– How can we quantify “memory” retention and forgetting rates in catalytic performance metrics?
– Can adaptive surfaces improve selectivity over time for complex reaction mixtures?
How we would work on this:
We will couple kinetic models of surface restructuring to catalytic turnover and use machine-learning inverse design to propose alloy or ligand combinations with tunable restructuring kinetics. We will recommend operando spectroscopy and reactivity mapping to correlate structural evolution with changes in turnover and selectivity.

48. Inverse-Designed Phase-Separated Electrolytes for High-Voltage Energy Storage

We aim to engineer electrolyte microphase separation to spatially decouple conflicting functions (stability vs conductivity) in batteries.
Research questions:
– What mesoscale morphologies optimally balance oxidative stability near electrodes and ion transport in bulk?
– Can block-copolymer or ionomer architectures be inverse-designed to self-assemble into predicted morphologies under operating conditions?
– How do interfacial phase boundaries influence charge-transfer kinetics and solid-electrolyte interphase formation?
How we would work on this:
We will run multiscale simulations combining self-consistent field theory for morphology prediction with continuum electrochemical modeling, and use Bayesian optimization to propose chemistries that self-assemble into target morphologies. We will outline characterization workflows using scattering, imaging, and electrochemical impedance spectroscopy to validate designs.

49. Chemical Fitness Landscapes for Abiotic Peptide Analogues

We will construct quantitative fitness landscapes for sequence–structure–function relationships of nonbiological peptidomimetic oligomers intended for materials rather than biology.
Research questions:
– How do backbone modifications and side-chain chemistries reshape accessible conformational basins and functional performance metrics (mechanical, electronic, binding)?
– Can evolutionary algorithms navigate synthetic-accessible mutation space to discover high-fitness abiotic oligomers?
– What minimal set of experimental observables suffice to infer landscape topology reliably?
How we would work on this:
We will generate in silico libraries of peptidomimetics, compute conformational ensembles and predicted properties, and perform active-learning experiments (high-throughput synthesis and property screening) to iteratively refine surrogate models of the fitness landscape.

50. Time-Reversal Symmetry Breaking in Chemical Reaction Networks under Periodic Driving

We propose to study how periodic external driving can produce directional fluxes and emergent nonreciprocal behavior in nominally reversible chemical networks.
Research questions:
– What minimal network motifs and driving protocols break effective time-reversal symmetry to produce directed matter or energy flow?
– How does stochasticity interplay with periodic forcing to stabilize or disrupt directionality?
– Can engineered nonreciprocal chemical cycles perform useful tasks (e.g., rectification, separation) at mesoscale?
How we would work on this:
We will analyze driven master equations and Langevin models of reaction networks, identify parameter regimes yielding nonreciprocity, and propose mesoscale implementations using light- or potential-driven reaction modules with measurable fluxes via single-molecule or microfluidic assays.