Faraday Discussions

Article	Citations
Transformations in crystals of DNA-functionalized nanoparticles by electrolytes	88
Amplified spontaneous emission from a liquid crystalline phase: anisotropic property and active modulation	84
Nanoalloy structures and catalysis part 2: general discussion	76
Using supramolecular gels: general discussion	60
Front cover	54
Poster list	54
List of participants	48
Detection limits of calcium by EELS, TEM-EDX and X-ray absorption spectroscopy for biomineralization studies	47
Interfaces at the nano scale: general discussion	47
Multimodal nanoparticle analysis enabled by a polymer electrolyte nanopore combined with nanoimpact electrochemistry	45
Structural modifications to platinum(ii) pincer complexes resulting in changes in their vapochromic and solvatochromic properties	42
Accurate and interpretable representation of correlated electronic structure via Tensor Product Selected CI	36
Overdetermination method for accurate dynamic ion correlations in highly concentrated electrolytes	33
Exploring the orientation of a PAS-domain protein at model protein interfaces with distinct secondary-structure content across nano- and micro-scales	33
The effect of ions on water alignment and its nonlinear optical response at metal electrodes	32
The effect of adsorbate induced surface strain on oxygen island formation on platinum surfaces	29
Stability and structure of the aqueous LiTFSI–LiCl interface	29
Discovery of highly anisotropic dielectric crystals with equivariant graph neural networks	29
Spiers Memorial Lecture: Shielding the active site: a streptavidin superoxide-dismutase chimera as a host protein for asymmetric transfer hydrogenation	29
Fiber formation seen through the high-resolution computational microscope	28
Accurate and reliable thermochemistry by data analysis of complex thermochemical networks using Active Thermochemical Tables: the case of glycine thermochemistry	28
Unravelling the complex speciation of halozincate ionic liquids using X-ray spectroscopies and calculations	27
The mechanochemical excitation of crystalline LiN3	26
Interfacial engineering for redirecting CO2 electroreduction selectivity on boron-doped diamond: from formic acid to carbon monoxide	26
Modelling adsorbate coverage on complex alloy surfaces	26

Spiers Memorial Lecture: Multicomponent and high-entropy materials: an overview	25
Water molecules mute the dependence of the double-layer potential profile on ionic strength	24
Electroorganic synthesis in aqueous solution via generation of strongly oxidizing and reducing intermediates	23
Heterogeneous catalytic and chemical looping routes to N2 activation: general discussion	23
Surface segregation and mixing propensity in noble metal AgAuCuPdPt nanoalloys upon element enrichment – a computational perspective	22
Stochastic and low-scaling techniques/extended systems: general discussion	22
Direct observation by high resolution transmission electron microscopy of gold(iii) particle transformation during aging reduction reaction	22
Piezoelectric harvesting of mechanical energy for redox chemistry	21
Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning	21
Bond dissociation energies of lignin–carbohydrate complexes	21
Degradation of PET microplastic particles to monomers in human serum by PETase	20
Knowledge distillation of neural network potential for molecular crystals	20
Understanding the stability of the solid electrolyte interphase formed by vinylene carbonate and fluoroethylene carbonate in sodium-ion batteries	20
Spiers Memorial Lecture: From cold to hot, the structure and structural dynamics of dense ionic fluids	19
Rapidly convergent quantum Monte Carlo using a Chebyshev projector	19
Role of Tin Seed Layers in SEI Evolution and Lithium Electrodeposition	19
Time-resolved extreme ultraviolet photoelectron spectroscopy of 4-bromophenotate anions in a liquid jet	19
Inelastic scattering of NO(A2Σ+) + CO2: rotation–rotation pair-correlated differential cross sections	18
Bimolecular collision outcomes on multidimensional potential energy surfaces: infrared spectroscopy and activation of NO–alkane collision complexes	18
The formation of a lithium–iridium complex hydride toward ammonia synthesis	18
Uncovering the role of non-covalent interactions in solid-state photoswitches by non-spherical structure refinements with NoSpherA2	18
Front cover	17
Experimental, theoretical, and astrochemical modelling investigation of the gas-phase reaction between the amidogen radical (NH2) and acetaldehyde (CH3CHO) at low temperatures	17
Thermally and base-triggered ‘debond-on-demand’ crosslinked polyurethane adhesives	17
Exploring the sensitivities of experimental techniques to various types of membrane asymmetry using atomistic simulations	17
List of participants	17
The use of kraft lignin to enhance nanocellulose film properties	17
In situ measurements of gas–particle partitioning of organic compounds in Fairbanks	17
Novel perturbative and variational methods for stronger correlations: general discussion	16
Melting point matters: designing lipid nanocarriers for improved T cell activation	16
The unexpected fast polymerization during the synthesis of a glycolated polythiophene	16
Radiative cooling in silver and palladium doped gold clusters	16
Polymeric integration of structure-switching aptamers on transistors for histamine sensing	16
Metal anodes and protected interfaces: general discussion	16
Tuning the degree of CO2 activation by carbon doping Cun− (n = 3–10) clusters: an IR spectroscopic study	16
Template assisted lithium superoxide growth for lithium–oxygen batteries	16
Dispersions of magnetic nanoparticles in water/ionic liquid mixtures	15
Characterization of Pt-doping effects on nanoparticle emission: a theoretical look at Au24Pt(SH)18 and Au24Pt(SC3H7)18	15
Reactivity of high-entropy alloy nanoparticles under O 2 studied by in situ transmission electron micr	15
Discovering trends in big data: general discussion	15
Tailored carbon dioxide capacity in carboxylate-based ionic liquids	15
The “η-sweet-spot” (ηmax) in liquid-assisted mechanochemistry: polymorph control and the role of a liquid additive as either a catalyst or an inhibitor in resonant acoustic mi	15
Reducing undesired solubility of squarephaneic tetraimide for use as an organic battery electrode material	15
Front cover	15
Thermodynamics of Ring-Opening Polymerisation Informatics Collection (TROPIC): a database to enable polymer chemical recycling	15
Transient IR spectroscopy of optically centrifuged CO2 (R186–R282) and collision dynamics for the J = 244–282 states	15
Feasibility of achieving two-electron K–O2 batteries	14
List of participants	14
Spiers Memorial Lecture: Old but new organic electrosynthesis: history and recent remarkable developments	14
Evaluation of performance metrics for high energy density rechargeable lithium–oxygen batteries	14

Diluted PEDOT:PSS for high-performance organic light-emitting devices with thermally activated delayed fluorescence emitters	14
Measure – understanding of structural and electronic changes occurring within the relevant timescale of catalytic systems: general discussion	14
Rare earth ion transport and selectivity in large diameter nanotube porins	14
Fingerprinting fragments of fragile interstellar molecules: dissociation chemistry of pyridine and benzonitrile revealed by infrared spectroscopy and theory	14
Manipulate – techniques to manipulate the surroundings of a synthetic catalyst to control activity and selectivity: general discussion	14
Poster list	14
Impacts of Arctic oil field NOx emissions on downwind bromine chemistry: insights from 5 years of MAX-DOAS observations	13
Organosolv processing of Sitka spruce sawdust: large scale preparation of native-like lignin and lignin OX for valorisation	13
Iontronics under confinement: general discussion	13
Alternative routes to NH3 and its application: general discussion	13
List of participants	13
Dynamics of carbene formation in the reaction of methane with the tantalum cation in the gas phase	13
Organic neuromorphics and bioelectronics: general discussion	13
Plasma membrane asymmetry and lipid homeostasis: general discussion	13
Scattering resonances in the rotational excitation of HDO by Ne and normal-H2: theory and experiment	13
Advanced structural characterization of high-entropy alloy nanostructures: general discussion	12
Evaluation of microstructure and phase formation in nanocrystalline FeCoCuNbMo high-entropy alloy synthesised by mechanical alloying	12
List of participants	12
Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange–correlation functionals	12
Sustainable ammonia synthesis through electrochemical dinitrogen activation using an Ag2VO2PO4 catalyst	12
Concluding remarks for Faraday Discussion on Water at Interfaces	12
Spiers Memorial Lecture: New directions in molecular scattering	12
Back cover	12
Mapping in-plane orientational order and correlation lengths in molecular films using azimuthal-scanning vibrational sum-frequency generation microscopy	12
Poster list	12
Back cover	12
Poster list	12
New horizons in nanoelectrochemistry: concluding remarks	12
Uniform chi-squared model probabilities in NMR crystallography	12
Revisiting the driving force inducing phase separation in PEG–phosphate aqueous biphasic systems	11
Mechanism of ammonia synthesis on Fe3Mo3N	11
Understanding dynamics and mechanisms: general discussion	11
Lipid–GPCR interactions in an asymmetric plasma membrane model	11
Towards stimulando time-resolved infrared spectroscopy to study intermittent light-stimulated CO 2 hyd	11
Advances in synthesis: general discussion	11
Kinetics and basic understanding: general discussion	11
Efficient hydrogenolysis of lignocellulose into phenolic monomers over a CuO/m-ZrO 2 catalyst	11
Dissolved LiO2 or adsorbed LiO2? The reactive superoxide during discharging process in lithium–oxygen batteries	11
Seeing nanoscale electrocatalytic reactions at individual MoS2 particles under an optical microscope: probing sub-mM oxygen reduction reaction	11
Interplay between interdiffusion and shape transformations in nanoalloys evolving from core–shell to intermixed structures	11
The limit of macroscopic homogeneous ice nucleation at the nanoscale	11
Machine Learning Modeling of Temperature-Dependent Optoelectronic Properties of Anharmonic Solid Solutions	11
New insights into non-contact reflectance IR mapping of teeth	11
Probing the structure of D 2 O ice layers on ALD-grown ZrO 2 , Al 2	11
Back cover	10
Preface	10
Selective transesterification mediated by lanthanum complexes in the copolymerisation of lactide and δ-valerolactone	10
Soft matter–water interface: general discussion	10
Single-molecule electrochemical imaging of ‘split waves’ in the electrocatalytic (EC′) mechanism	10
A screening of results on the decay length in concentrated electrolytes	10
Scattering at condensed-phase surfaces: general discussion	10
Synchrotron X-ray nanoprobe and correlative electron microscopy reveal the role of surface chemistry of self-assembling peptides in calcium phosphate nucleation	10
Biocatalytic pathways, cascades, cells and systems: general discussion	10
In situ ATR-SEIRAS investigations on the effects of Li + and dissolved O 2	10
Poster list	10
Effect of hybrid field coupling in nanostructured surfaces on anisotropic signal detection in nanoscale infrared spectroscopic imaging methods	10
Structure and dynamics of asymmetric membranes: general discussion	10
Front cover	10
Mechanochemical synthesis of non-stoichiometric copper sulfide Cu1.8S applicable as a photocatalyst and antibacterial agent and synthesis scalability verification	10
Role of monodentate formate in product selectivity for CO 2 hydrogenation on Pd-based alloy catalysts	9
Rethinking catalysis: interpretable AI and description of real-world conditions via materials genes	9
Challenges with relativistic GW calculations in solids and molecules	9
Synthesizing high-entropy alloy nanoparticles: general discussion	9
Unified quantum theory of electrochemical kinetics by coupled ion–electron transfer	9
ML-guided screening of chalcogenide perovskites as solar energy materials	9
List of participants	9
Scanning electrochemical probe microscopy: general discussion	9
Disentangling multistep kinetics by combining electrochemical Arrhenius analysis with micro-kinetic modelling	9
A systematic mechanistic survey on the reactions between OH radical and CH3OH on ice	9
The essential synergy of MD simulation and NMR in understanding amorphous drug forms	9
Dynamics of collisions and uptake of alcohol molecules with hydrated nitric acid clusters	9
Real-time visualisation of ion exchange in molecularly confined spaces where electric double layers overlap	9
Dual-selective polymerization: achieving chemoselectivity and stereoselectivity in a single catalytic system	9
Synthesis and characterization of stable nickel( ii ) complexes bearing long alkyl chains	9
Concluding remarks: Dense ionic fluids: because sometimes, more is more	9
The impact of the Himalayan aerosol factory: results from high resolution numerical modelling of pure biogenic nucleation over the Himalayan valleys	9
Dielectric-free electrowetting on graphene	9
Commercially available technical lignins: general discussion	9
Mechanochemical solid-state vinyl polymerization with anionic initiator	9
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies	9

Oxidation and de-alloying of PtMn particle models: a computational investigation	9
Investigating the effect of fusion partners on the enzymatic activity and thermodynamic stability of poly(ethylene terephthalate) degrading enzymes	9
Poster list	9
High-throughput calculations and machine learning modeling of 17O NMR in non-magnetic oxides	9
List of participants	8
Effect of depth of discharge (DOD) on cycling in situ formed Li anodes	8
Oyster larval biomineralisation – insights from electron backscatter diffraction	8
Spiers Memorial Lecture: New horizons in nanoelectrochemistry	8
Electrochemical nitrogen reduction reaction over gallium – a computational and experimental study	8
Boosting the activity of Mizoroki–Heck cross-coupling reactions with a supramolecular palladium catalyst favouring remote Zn⋯pyridine interactions	8
The influence of higher order geometric terms on the asymmetry and dynamics of membranes	8
Spectrally Resolved X-Ray Scattering	8
The diverse chemistry of protoplanetary disks as revealed by JWST	8
Large property models: a new generative machine-learning formulation for molecules	8
Carbon dioxide hydrogenation on copper and nickel catalysts via a conformal sampling approach	8
Stabilisation of FeCoNiCuPt high-entropy alloy nanoparticles by surface capping	8
Probing the influence of substrate binding on photocatalytic dehalogenation with a heteroleptic supramolecular [M4La2Lb2] square containing PDI p	8
Combined 7Li NMR, density functional theory and operando synchrotron X-ray powder diffraction to investigate a structural evolution of cathode material LiFeV2O7	8
Thermophysical properties of adsorbates with beyond-DFT accuracy from DFT data through error cancellation	8
Fine-tuning non-covalent interactions between hybrid metal-oxo clusters and proteins	8
Unified adiabatic and diabatic excited-state description via the ensemble-variational quantum eigensolver	8
Barium hydride activates Ni for ammonia synthesis catalysis	8
Mapping inorganic crystal chemical space	8
Real-Time Gas Evolution Analysis of SEI Formation in Sodium-Ion Batteries Using Chip Based Electrochemistry Mass Spectrometry	8
Streamers feeding the SVS13-A protobinary system: astrochemistry reveals accretion shocks?	8
Crystal nucleation in biominerals: general discussion	8
List of participants	8
Photo-modulation of proton/water transmembrane transport through bis(imidazole-amide)-tetrafluoro-azobenzene switch	8
Surface-induced symmetry breaking leads to unexpected vibrational activity of melem on Cu(111)	8
Near-infrared vibrational second harmonic generation: a new nonlinear interfacial vibrational spectroscopy	8
Surface orientation-dependent electro-oxidation of a polycrystalline gold electrode	7
Oxidation by ozone of linoleic acid monolayers at the air–water interface in multi-component films at 21 °C and 3 °C	7
Preface	7
Uptake of ammonia by ice surfaces at atmospheric temperatures	7
Ten crucial unknowns in atmospheric chemistry in the cold	7
Reaction interferometry with ultracold molecules	7
Towards controlling activity of a peptide asparaginyl ligase (PAL) by lumazine synthetase compartmentalization	7
Contents list	7
Stabilization of lithium metal in concentrated electrolytes: effects of electrode potential and solid electrolyte interphase formation	7
Structure-controlled sulfur poisoning and hydrogen-induced regeneration in single Pd nanoparticles probed by nanospectroscopy	7
Flexoelectric effect in flexible 2D nanofluidic channels	7
Application of high-entropy alloy nanostructures in electrocatalysis: general discussion	7
Artificial, biomimetic and hybrid enzymes: general discussion	7
Contents list	7
Optoelectronic conversion and polarization hysteresis in organic MISM and MISIM devices with DA-type single-component molecules	7
Beyond Minimum Energy Conical Intersections: A Data-Driven Reconstruction of the Accessible Intersection Seam	7
A comprehensive characterisation of natural aerosol sources in the high Arctic during the onset of sea ice melt	7
Revealing the diverse electrochemistry of nanoparticles with scanning electrochemical cell microscopy	7
Effect of [Na+]/[Li+] concentration ratios in brines on lithium carbonate production through membrane electrolysis	7
List of participants	7
Imaging the orientation of hydroxyapatite crystallites across full mouse femora	7
Disentangling physics and chemistry in AGB outflows: revealing degeneracies when adding complexity	7
When does nanofluidic memory disappear? Understanding and reinstating memristive behavior of ionic liquids in two-dimensional nanochannels	7
Designing mixed-metal electrocatalyst systems for photoelectrochemical dinitrogen activation	7
Concluding remarks: Atmospheric chemistry in cold environments	7
Near-infrared responsive three-component supramolecular hydrogels of peptide, agarose and upconversion nanoparticles	7
Processing-driven chemical ordering and its effect on magnetic properties in a high entropy alloy	7
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method	7
Self-sufficient metal–air battery systems enabled by solid-ion conductive interphases	7
Crossed molecular beam experiments and theoretical simulations on the multichannel reaction of toluene with atomic oxygen	7
Multicomponent supramolecular hydrogels composed of cationic phenylalanine derivatives and anionic amino acids	7
Contents list	7
Spiers Memorial Lecture: Challenges and prospects in organic photonics and electronics	7
Operando detection and suppression of spurious singlet oxygen in Li–O2 batteries	7
Surfactant-like peptide gels are based on cross-β amyloid fibrils	6
On synergy between ultrahigh throughput screening and machine learning in biocatalyst engineering	6
Atomistic insight into the interaction of aspartic acid species with calcium carbonate: model development	6
The interplay between snow and polluted air masses in cold urban environments	6
Contents list	6
Silica biomineralization in plants alters the structure of lignin	6
An organic transistor for detecting the oxidation of an organic sulfur compound at a solid–liquid interface and its chemical sensing applications	6
Electrochemical synthesis of high entropy nanoparticles and the exploration of the Pd–Ag–Au composition space for the oxygen reduction reaction	6
Back cover	6
Multicomponent systems: general discussion	6
EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States.	6
Tuning ester derivatives of organosolv vs. technical lignin for improved thermoplastic materials	6
Elucidating the mechanical properties of asymmetric membranes by direct derivation of their energetics	6
Doped metal clusters as bimetallic AuCo nanocatalysts: insights into structural dynamics and correlation with catalytic activity byin situspectroscopy	6
Operando X-ray mapping of ion transport and arrangement in a carbon-based supercapacitor electrode	6
Deep eutectic solvents on a tightrope: balancing the entropy and enthalpy of mixing	6
Modeling attainment in Fairbanks, Alaska, for the wintertime PM2.5 24-hour non-attainment area using the CMAQ (community multi-scale air quality) model	6
Introducing electron correlation in solid-state calculations for superconducting states	6
Morphology, dynamic disorder, and charge transport in an indoloindole-based hole-transporting material from a multi-level theoretical approach	6
Luminescence mechanism analysis of a TADF molecule showing peculiar thermal behavior	6
Unravelling the role of additives in the structure of non-aqueous media at the electrode surface under potential control	6
Force and stress calculations with a neural-network wave function for solids	6
Preferential destruction of NH2-bearing complex interstellar molecules via gas-phase proton-transfer reactions	6
Six-dimensional quantum dynamics of an Eley–Rideal reaction between gaseous and adsorbed hydrogen atoms on Cu(111)	6
Inducing nonlinear conductance and emergent memristance in open pores using blockers	6
Decoupling interfacial processes in the formulation of fluorine-free lithium metal batteries	6
Spiers Memorial Lecture: Breakdown of universality in angstrom-scale flows	6
Strategies for compatibilisation of extracted lignin properties with commercial applications: general discussion	6
Fusion of asymmetric membranes: the emergence of a preferred direction	6
Structural evolution under physical and chemical stimuli of metastable Au–Fe nanoalloys obtained by laser ablation in liquid	6