Faraday Discussions

Article	Citations
Quantum resonances and roaming dynamics in formaldehyde photodissociation	66
Transformations in crystals of DNA-functionalized nanoparticles by electrolytes	65
Electroorganic synthesis in aqueous solution via generation of strongly oxidizing and reducing intermediates	64
Amplified spontaneous emission from a liquid crystalline phase: anisotropic property and active modulation	60
Concluding remarks: discussion on natural and artificial enzymes including synthetic models	54
Nanoalloy structures and catalysis part 2: general discussion	48
Using supramolecular gels: general discussion	41
Fiber formation seen through the high-resolution computational microscope	39
Front cover	38
Poster list	34
Multimodal nanoparticle analysis enabled by a polymer electrolyte nanopore combined with nanoimpact electrochemistry	33
Comprehensive rear surface passivation of superstrate Sb2Se3 solar cells via post-deposition selenium annealing treatments and the application of an electron blocking laye	33
Multicomponent and high-entropy materials: an overview	32
Heterogeneous catalytic and chemical looping routes to N2 activation: general discussion	29
Interfaces at the nano scale: general discussion	27
Stability and structure of the aqueous LiTFSI–LiCl interface	27
The mechanochemical excitation of crystalline LiN3	27
Discovery of highly anisotropic dielectric crystals with equivariant graph neural networks	27
Detection limits of calcium by EELS, TEM-EDX and X-ray absorption spectroscopy for biomineralization studies	27
Accurate and reliable thermochemistry by data analysis of complex thermochemical networks using Active Thermochemical Tables: the case of glycine thermochemistry	26
Inclusion of multiple cycling of potential in the deep neural network classification of voltammetric reaction mechanisms	26
Electrochemical characterization of individual oil micro-droplets by high-frequency nanocapacitor array imaging	26
List of participants	26
Reconstruction and validation of entire virus model with complete genome from mixed resolution cryo-EM density	25
Overdetermination method for accurate dynamic ion correlations in highly concentrated electrolytes	24

Unravelling the complex speciation of halozincate ionic liquids using X-ray spectroscopies and calculations	23
Water molecules mute the dependence of the double-layer potential profile on ionic strength	23
Spiers Memorial Lecture: Shielding the active site: a streptavidin superoxide-dismutase chimera as a host protein for asymmetric transfer hydrogenation	22
Interplay of structural and dynamical heterogeneity in the nucleation mechanism in nickel	22
Modelling adsorbate coverage on complex alloy surfaces	22
Accurate and interpretable representation of correlated electronic structure via Tensor Product Selected CI	21
Out-of-equilibrium dynamics driven by photoinduced charge transfer in CsCoFe Prussian blue analogue nanocrystals	21
Structural modifications to platinum(ii) pincer complexes resulting in changes in their vapochromic and solvatochromic properties	21
Thermally and base-triggered ‘debond-on-demand’ crosslinked polyurethane adhesives	20
Stochastic and low-scaling techniques/extended systems: general discussion	20
Front cover	20
Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning	20
Contents list	20
Uncovering the role of non-covalent interactions in solid-state photoswitches by non-spherical structure refinements with NoSpherA2	19
Inelastic scattering of NO(A2Σ+) + CO2: rotation–rotation pair-correlated differential cross sections	19
Novel chalcogenides, pnictides and defect-tolerant semiconductors: general discussion	19
Exploring the sensitivities of experimental techniques to various types of membrane asymmetry using atomistic simulations	19
The formation of a lithium–iridium complex hydride toward ammonia synthesis	19
Rapidly convergent quantum Monte Carlo using a Chebyshev projector	18
Spiers Memorial Lecture: From cold to hot, the structure and structural dynamics of dense ionic fluids	18
Degradation of PET microplastic particles to monomers in human serum by PETase	18
Bimolecular collision outcomes on multidimensional potential energy surfaces: infrared spectroscopy and activation of NO–alkane collision complexes	18
Oxidative dehalogenation of halophenols by high-valent nonheme iron(iv)-oxo intermediates	18
Materials design and bonding: general discussion	18
Direct observation by high resolution transmission electron microscopy of gold(iii) particle transformation during aging reduction reaction	18
Intermediate-spin iron(iv)-oxido species with record reactivity	17
Piezoelectric harvesting of mechanical energy for redox chemistry	17
Surface segregation and mixing propensity in noble metal AgAuCuPdPt nanoalloys upon element enrichment - A computational perspective	17
Knowledge distillation of neural network potential for molecular crystals	17
The use of kraft lignin to enhance nanocellulose film properties	16
Bond dissociation energies of lignin–carbohydrate complexes	16
Dynamics over a Cu–graphite electrode during the gas-phase CO2 reduction investigated by APXPS	16
Contents list	15
The unexpected fast polymerization during the synthesis of a glycolated polythiophene	15
List of participants	15
Metal anodes and protected interfaces: general discussion	15
Concluding remarks: emerging inorganic materials in thin-film photovoltaics	15
Front cover	15
Template assisted lithium superoxide growth for lithium–oxygen batteries	15
Correction: Nucleation in sessile saline microdroplets: induction time measurement via deliquescence–recrystallization cycling	15
Radiative cooling in silver and palladium doped gold clusters	15
Theory of out of equilibrium light-induced phenomena: general discussion	15
Reactivity of High Entropy Alloy Nanoparticles under O2 studied by in-situ Transmission Electron Microscopy	15
Polymeric integration of structure-switching aptamers on transistors for histamine sensing	15
Formation sequence of solid electrolyte interphases and impacts on lithium deposition and dissolution on copper: an in situ atomic force microscopic study	15
On the mechanism of calcium carbonate polymorph selection via confinement	15
Novel perturbative and variational methods for stronger correlations: general discussion	15
Discovering trends in big data: general discussion	15
Characterization of Pt-doping effects on nanoparticle emission: a theoretical look at Au24Pt(SH)18 and Au24Pt(SC3H7)18	14
Dispersions of magnetic nanoparticles in water/ionic liquid mixtures	14

Experimental, theoretical, and astrochemical modelling investigation of the gas-phase reaction between the amidogen radical (NH2) and acetaldehyde (CH3CHO) at low temperatures	14
Cryomicroscopy in situ: what is the smallest molecule that can be directly identified without labels in a cell?	14
Transient IR spectroscopy of optically centrifuged CO2 (R186–R282) and collision dynamics for the J = 244–282 states	14
Electron-induced dissociation dynamics studied using covariance-map imaging	14
Melting point matters: designing lipid nanocarriers for improved T cell activation	14
Tailored carbon dioxide capacity in carboxylate-based ionic liquids	14
Fingerprinting fragments of fragile interstellar molecules: dissociation chemistry of pyridine and benzonitrile revealed by infrared spectroscopy and theory	13
Tuning the degree of CO2 activation by carbon doping Cun− (n = 3–10) clusters: an IR spectroscopic study	13
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	13
Evaluation of performance metrics for high energy density rechargeable lithium–oxygen batteries	13
Feasibility of achieving two-electron K–O2 batteries	13
Thermodynamics of Ring-Opening Polymerisation Informatics Collection (TROPIC): a database to enable polymer chemical recycling	13
Diluted PEDOT:PSS for high-performance organic light-emitting devices with thermally activated delayed fluorescence emitters	13
Reducing undesired solubility of squarephaneic tetraimide for use as an organic battery electrode material	13
Spiers Memorial Lecture: Old but new organic electrosynthesis: history and recent remarkable developments	12
Poster list	12
Iontronics under confinement: general discussion	12
Alternative routes to NH3 and its application: general discussion	12
In situ measurements of gas–particle partitioning of organic compounds in Fairbanks	12
Manipulate – techniques to manipulate the surroundings of a synthetic catalyst to control activity and selectivity: general discussion	12
Organic neuromorphics and bioelectronics: general discussion	12
Measure – understanding of structural and electronic changes occurring within the relevant timescale of catalytic systems: general discussion	12
List of participants	12
State of the art energy conversion at the nanointerface: general discussion	12
Concluding remarks: Directing and controlling materials and molecules	12
Accelerating research on novel photovoltaic materials	11
List of participants	11
Dissolved LiO2 or adsorbed LiO2? The reactive superoxide during discharging process in lithium–oxygen batteries	11
Master equation modelling of non-equilibrium chemistry in stellar outflows	11
Organosolv processing of Sitka Spruce sawdust: Large scale preparation of native-like lignin and ligninOX for valorisation	11
Sustainable ammonia synthesis through electrochemical dinitrogen activation using an Ag2VO2PO4 catalyst	11
Back cover	11
Understanding dynamics and mechanisms: general discussion	11
Concluding remarks for Faraday Discussion on Water at Interfaces	11
Uniform chi-squared model probabilities in NMR crystallography	11
Scattering resonances in the rotational excitation of HDO by Ne and normal-H2: theory and experiment	11
Dynamics of carbene formation in the reaction of methane with the tantalum cation in the gas phase	11
Poster list	11
Kinetics and basic understanding: general discussion	11
Impacts of Arctic oil field NOx emissions on downwind bromine chemistry: insights from 5 years of MAX-DOAS observations	11
Plasma membrane asymmetry and lipid homeostasis: general discussion	11
New horizons in nanoelectrochemistry: concluding remarks	11
Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange–correlation functionals	11
Poster list	10
Efficient hydrogenolysis of lignocellulose into phenolic monomers over a CuO/m-ZrO2 catalyst	10
Interplay between interdiffusion and shape transformations in nanoalloys evolving from core–shell to intermixed structures	10
Advances in synthesis: general discussion	10
Studying the impact of the pre-exponential factor on templated nucleation	10
Poster list	10
The limit of macroscopic homogeneous ice nucleation at the nanoscale	10
Seeing nanoscale electrocatalytic reactions at individual MoS2 particles under an optical microscope: probing sub-mM oxygen reduction reaction	10
Evaluation of Microstructure and Phase Formation in Nanocrystalline FeCoCuNbMo High-Entropy Alloy Synthesised by Mechanical Alloying	10
Spiers Memorial Lecture: New directions in molecular scattering	10
Mechanism of ammonia synthesis on Fe3Mo3N	10
Back cover	10
New insights into non-contact reflectance IR mapping of teeth	10
Mechanochemical solid-state vinyl polymerization with anionic initiator	10
A post-deposition annealing approach for organic residue control in TiO2 and its impact on Sb2Se3/TiO2 device performance	10
A screening of results on the decay length in concentrated electrolytes	10
Mechanochemical synthesis of non-stoichiometric copper sulfide Cu1.8S applicable as a photocatalyst and antibacterial agent and synthesis scalability verification	10
Lipid–GPCR interactions in an asymmetric plasma membrane model	10
Back cover	10
Revisiting the driving force inducing phase separation in PEG–phosphate aqueous biphasic systems	10
Concluding remarks: Dense ionic fluids: because sometimes, more is more	9
Oxidation and de-alloying of PtMn particle models: a computational investigation	9
Preface	9
Single-molecule electrochemical imaging of ‘split waves’ in the electrocatalytic (EC′) mechanism	9
Micron-sized biogenic and synthetic hollow mineral spheres occlude additives within single crystals	9
Unified quantum theory of electrochemical kinetics by coupled ion–electron transfer	9
Challenges with relativistic GW calculations in solids and molecules	9
The impact of the Himalayan aerosol factory: results from high resolution numerical modelling of pure biogenic nucleation over the Himalayan valleys	9
Influence of anisotropy on heterogeneous nucleation of gold nanorod assemblies	9
Biocatalytic pathways, cascades, cells and systems: general discussion	9
Soft matter–water interface: general discussion	9
Dynamics of collisions and uptake of alcohol molecules with hydrated nitric acid clusters	9
Dielectric-free electrowetting on graphene	9
Synchrotron X-ray nanoprobe and correlative electron microscopy reveal the role of surface chemistry of self-assembling peptides in calcium phosphate nucleation	9
Real-time visualisation of ion exchange in molecularly confined spaces where electric double layers overlap	9
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies	9
Structure and dynamics of asymmetric membranes: general discussion	9

The essential synergy of MD simulation and NMR in understanding amorphous drug forms	9
Scattering at condensed-phase surfaces: general discussion	9
Selective transesterification mediated by lanthanum complexes in the copolymerisation of lactide and δ-valerolactone	9
Nanopore-based measurement of the interaction of P450cam monooxygenase and putidaredoxin at the single-molecule level	9
Low temperature (Zn,Sn)O deposition for reducing interface open-circuit voltage deficit to achieve highly efficient Se-free Cu(In,Ga)S2 solar cells	9
A systematic mechanistic survey on the reactions between OH radical and CH3OH on ice	9
Sample preparation in single particle cryo-EM: general discussion	8
Investigating the effect of fusion partners on the enzymatic activity and thermodynamic stability of poly(ethylene terephthalate) degrading enzymes	8
Characterization of buried interfaces using Ga Kα hard X-ray photoelectron spectroscopy (HAXPES)	8
Effect of depth of discharge (DOD) on cycling in situ formed Li anodes	8
Poster list	8
Electrochemical nitrogen reduction reaction over gallium – a computational and experimental study	8
Nano-confined electrochemical reaction studied by electrochemical surface forces apparatus	8
The diverse chemistry of protoplanetary disks as revealed by JWST	8
Scanning electrochemical probe microscopy: general discussion	8
Probing the influence of substrate binding on photocatalytic dehalogenation with a heteroleptic supramolecular [M4La2Lb2] square containing PDI p	8
List of participants	8
Customising the plunge-freezing workflow for challenging conditions	8
Barium hydride activates Ni for ammonia synthesis catalysis	8
List of participants	8
Oyster larval biomineralisation – insights from electron backscatter diffraction	8
High-throughput calculations and machine learning modeling of 17O NMR in non-magnetic oxides	8
Crystal nucleation in biominerals: general discussion	8
Electrochemically probing exciton transport in monolayers of two-dimensional semiconductors	8
O2 reduction by iron porphyrins with electron withdrawing groups: to scale or not to scale	8
Combined 7Li NMR, density functional theory and operando synchrotron X-ray powder diffraction to investigate a structural evolution of cathode material LiFeV2O7	8
Dual-selective polymerization: achieving chemoselectivity and stereoselectivity in a single catalytic system	8
Contents list	8
List of participants	8
The influence of higher order geometric terms on the asymmetry and dynamics of membranes	8
Towards controlling activity of a peptide asparaginyl ligase (PAL) by lumazine synthetase compartmentalization	8
Large property models: a new generative machine-learning formulation for molecules	8
Stabilisation of FeCoNiCuPt high-entropy alloy nanoparticles by surface capping	8
Spiers Memorial Lecture: New horizons in nanoelectrochemistry	8
Fine-tuning non-covalent interactions between hybrid metal-oxo clusters and proteins	8
Boosting the activity of Mizoroki–Heck cross-coupling reactions with a supramolecular palladium catalyst favouring remote Zn⋯pyridine interactions	8
Streamers feeding the SVS13-A protobinary system: astrochemistry reveals accretion shocks?	8
Poster list	8
Synthesis and characterization of stable nickel(ii) complexes bearing long alkyl chains	8
Mapping inorganic crystal chemical space	8
Statistical theory for the reaction N + OH → NO + H: thermal low-temperature rate constants	7
Reaction interferometry with ultracold molecules	7
Revealing the diverse electrochemistry of nanoparticles with scanning electrochemical cell microscopy	7
Ultrathin wide band gap kesterites	7
Possible embryos and precursors of crystalline nuclei of calcium carbonate observed by liquid-cell transmission electron microscopy	7
Stabilization of lithium metal in concentrated electrolytes: effects of electrode potential and solid electrolyte interphase formation	7
Disentangling physics and chemistry in AGB outflows: revealing degeneracies when adding complexity	7
Ten crucial unknowns in atmospheric chemistry in the cold	7
Imaging the orientation of hydroxyapatite crystallites across full mouse femora	7
Crossed molecular beam experiments and theoretical simulations on the multichannel reaction of toluene with atomic oxygen	7
Spiers Memorial Lecture: Challenges and prospects in organic photonics and electronics	7
Spiers Memorial Lecture: Next generation chalcogenide-based absorbers for thin-film solar cells	7
Contents list	7
Solvent-mediated isotope effects strongly influence the early stages of calcium carbonate formation: exploring D2O vs. H2O in a combined computational and experimental app	7
Quench–drive spectroscopy of cuprates	7
Uptake of ammonia by ice surfaces at atmospheric temperatures	7
Impact of the terahertz and optical pump penetration depths on generated strain waves temporal profiles in a V2O3 thin film	7
Syntheses and investigation of metal complexes with macrocyclic polythioether ligands	7
Optoelectronic conversion and polarization hysteresis in organic MISM and MISIM devices with DA-type single-component molecules	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
Multicomponent supramolecular hydrogels composed of cationic phenylalanine derivatives and anionic amino acids	7
Self-sufficient metal–air battery systems enabled by solid-ion conductive interphases	7
Effect of [Na+]/[Li+] concentration ratios in brines on lithium carbonate production through membrane electrolysis	7
A comprehensive characterisation of natural aerosol sources in the high Arctic during the onset of sea ice melt	7
Operando detection and suppression of spurious singlet oxygen in Li–O2 batteries	7
Luminescence mechanism analysis of a TADF molecule showing peculiar thermal behavior	6
Force and stress calculations with a neural-network wave function for solids	6
Structural evolution under physical and chemical stimuli of metastable Au–Fe nanoalloys obtained by laser ablation in liquid	6
Concluding remarks: Atmospheric chemistry in cold environments	6
Contents list	6
Cleavage of an aromatic ring and radical migration	6
Deep eutectic solvents on a tightrope: balancing the entropy and enthalpy of mixing	6
Determining the biodegradation of functionalised cellulose esters	6
Tuning ester derivatives of organosolv vs. technical lignin for improved thermoplastic materials	6
Back cover	6
Preferential destruction of NH2-bearing complex interstellar molecules via gas-phase proton-transfer reactions	6
Doped metal clusters as bimetallic AuCo nanocatalysts: insights into structural dynamics and correlation with catalytic activity byin situspectroscopy	6
Contents list	6
Preface	6
In situ methods: discoveries and challenges: general discussion	6
An organic transistor for detecting the oxidation of an organic sulfur compound at a solid–liquid interface and its chemical sensing applications	6
Morphology, dynamic disorder, and charge transport in an indoloindole-based hole-transporting material from a multi-level theoretical approach	6
Six-dimensional quantum dynamics of an Eley–Rideal reaction between gaseous and adsorbed hydrogen atoms on Cu(111)	6
The interplay between snow and polluted air masses in cold urban environments	6
On synergy between ultrahigh throughput screening and machine learning in biocatalyst engineering	6
Front cover	6
Atomistic insight into the interaction of aspartic acid species with calcium carbonate: model development	6
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method	6
The kesterite–stannite structural transition as a way to avoid Cu/Zn disorder in kesterites: the exemplary case of the Cu2(Zn,Mn)SnSe4	6
Improved computational modeling of the kinetics of the acetylperoxy + HO2 reaction	6
Designing mixed-metal electrocatalyst systems for photoelectrochemical dinitrogen activation	6
Multicomponent systems: general discussion	6
Linear ether-based highly concentrated electrolytes for Li–sulfur batteries	6
Elucidating the mechanical properties of asymmetric membranes by direct derivation of their energetics	6