Faraday Discussions

Article	Citations
Concluding remarks: discussion on natural and artificial enzymes including synthetic models	59
Nanoalloy structures and catalysis part 2: general discussion	56
Transformations in crystals of DNA-functionalized nanoparticles by electrolytes	49
Electroorganic synthesis in aqueous solution via generation of strongly oxidizing and reducing intermediates	48
Amplified spontaneous emission from a liquid crystalline phase: anisotropic property and active modulation	40
Quantum resonances and roaming dynamics in formaldehyde photodissociation	38
Overdetermination method for accurate dynamic ion correlations in highly concentrated electrolytes	35
Discovery of highly anisotropic dielectric crystals with equivariant graph neural networks	32
Stability and structure of the aqueous LiTFSI–LiCl interface	32
Accurate and interpretable representation of correlated electronic structure via Tensor Product Selected CI	31
Multimodal nanoparticle analysis enabled by a polymer electrolyte nanopore combined with nanoimpact electrochemistry	28
Front cover	27
Comprehensive rear surface passivation of superstrate Sb2Se3 solar cells via post-deposition selenium annealing treatments and the application of an electron blocking laye	27
Spiers Memorial Lecture: Shielding the active site: a streptavidin superoxide-dismutase chimera as a host protein for asymmetric transfer hydrogenation	25
Unravelling the complex speciation of halozincate ionic liquids using X-ray spectroscopies and calculations	25
Poster list	25
Interplay of structural and dynamical heterogeneity in the nucleation mechanism in nickel	24
Accurate and reliable thermochemistry by data analysis of complex thermochemical networks using Active Thermochemical Tables: the case of glycine thermochemistry	24
Structural modifications to platinum(ii) pincer complexes resulting in changes in their vapochromic and solvatochromic properties	24
Out-of-equilibrium dynamics driven by photoinduced charge transfer in CsCoFe Prussian blue analogue nanocrystals	22
The mechanochemical excitation of crystalline LiN3	21
Reconstruction and validation of entire virus model with complete genome from mixed resolution cryo-EM density	21
Fiber formation seen through the high-resolution computational microscope	21
Water molecules mute the dependence of the double-layer potential profile on ionic strength	20
Electrochemical characterization of individual oil micro-droplets by high-frequency nanocapacitor array imaging	20

Detection limits of calcium by EELS, TEM-EDX and X-ray absorption spectroscopy for biomineralization studies	19
Front cover	19
Heterogeneous catalytic and chemical looping routes to N2 activation: general discussion	19
Contents list	19
Inclusion of multiple cycling of potential in the deep neural network classification of voltammetric reaction mechanisms	19
Spiers Memorial Lecture: From cold to hot, the structure and structural dynamics of dense ionic fluids	18
Oxidative dehalogenation of halophenols by high-valent nonheme iron(iv)-oxo intermediates	18
Exploring the sensitivities of experimental techniques to various types of membrane asymmetry using atomistic simulations	18
Intermediate-spin iron(iv)-oxido species with record reactivity	18
Degradation of PET microplastic particles to monomers in human serum by PETase	18
Piezoelectric harvesting of mechanical energy for redox chemistry	18
Stochastic and low-scaling techniques/extended systems: general discussion	18
Bimolecular collision outcomes on multidimensional potential energy surfaces: infrared spectroscopy and activation of NO–alkane collision complexes	17
Inelastic scattering of NO(A2Σ+) + CO2: rotation–rotation pair-correlated differential cross sections	17
Rapidly convergent quantum Monte Carlo using a Chebyshev projector	17
Materials design and bonding: general discussion	17
Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning	17
Novel chalcogenides, pnictides and defect-tolerant semiconductors: general discussion	16
Direct observation by high resolution transmission electron microscopy of gold(iii) particle transformation during aging reduction reaction	16
Uncovering the role of non-covalent interactions in solid-state photoswitches by non-spherical structure refinements with NoSpherA2	15
Polymeric integration of structure-switching aptamers on transistors for histamine sensing	15
Correction: Nucleation in sessile saline microdroplets: induction time measurement via deliquescence–recrystallization cycling	15
The formation of a lithium–iridium complex hydride toward ammonia synthesis	15
Cryomicroscopy in situ: what is the smallest molecule that can be directly identified without labels in a cell?	15
Knowledge distillation of neural network potential for molecular crystals	15
Template assisted lithium superoxide growth for lithium–oxygen batteries	15
List of participants	15
Characterization of Pt-doping effects on nanoparticle emission: a theoretical look at Au24Pt(SH)18 and Au24Pt(SC3H7)18	14
Front cover	14
Electron-induced dissociation dynamics studied using covariance-map imaging	14
Contents list	14
Concluding remarks: emerging inorganic materials in thin-film photovoltaics	14
Radiative cooling in silver and palladium doped gold clusters	13
Metal anodes and protected interfaces: general discussion	13
On the mechanism of calcium carbonate polymorph selection via confinement	13
Novel perturbative and variational methods for stronger correlations: general discussion	13
Evaluation of performance metrics for high energy density rechargeable lithium–oxygen batteries	13
Feasibility of achieving two-electron K–O2 batteries	13
Tuning the degree of CO2 activation by carbon doping Cun− (n = 3–10) clusters: an IR spectroscopic study	13
Dynamics over a Cu–graphite electrode during the gas-phase CO2 reduction investigated by APXPS	13
Melting point matters: designing lipid nanocarriers for improved T cell activation	12
Transient IR spectroscopy of optically centrifuged CO2 (R186–R282) and collision dynamics for the J = 244–282 states	12
Discovering trends in big data: general discussion	12
Diluted PEDOT:PSS for high-performance organic light-emitting devices with thermally activated delayed fluorescence emitters	12
Fingerprinting fragments of fragile interstellar molecules: dissociation chemistry of pyridine and benzonitrile revealed by infrared spectroscopy and theory	12
In situ measurements of gas–particle partitioning of organic compounds in Fairbanks	12
Dispersions of magnetic nanoparticles in water/ionic liquid mixtures	12
Experimental, theoretical, and astrochemical modelling investigation of the gas-phase reaction between the amidogen radical (NH2) and acetaldehyde (CH3CHO) at low temperatures	12
Theory of out of equilibrium light-induced phenomena: general discussion	12
The unexpected fast polymerization during the synthesis of a glycolated polythiophene	12

List of participants	11
Iontronics under confinement: general discussion	11
State of the art energy conversion at the nanointerface: general discussion	11
Concluding remarks: Directing and controlling materials and molecules	11
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	11
Tailored carbon dioxide capacity in carboxylate-based ionic liquids	11
Poster list	11
Manipulate – techniques to manipulate the surroundings of a synthetic catalyst to control activity and selectivity: general discussion	11
Measure – understanding of structural and electronic changes occurring within the relevant timescale of catalytic systems: general discussion	11
Master equation modelling of non-equilibrium chemistry in stellar outflows	11
New horizons in nanoelectrochemistry: concluding remarks	11
Reducing undesired solubility of squarephaneic tetraimide for use as an organic battery electrode material	11
Alternative routes to NH3 and its application: general discussion	11
Spiers Memorial Lecture: Old but new organic electrosynthesis: history and recent remarkable developments	11
Organic neuromorphics and bioelectronics: general discussion	11
Formation sequence of solid electrolyte interphases and impacts on lithium deposition and dissolution on copper: an in situ atomic force microscopic study	11
Accelerating research on novel photovoltaic materials	10
Scattering resonances in the rotational excitation of HDO by Ne and normal-H2: theory and experiment	10
Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange–correlation functionals	10
Understanding dynamics and mechanisms: general discussion	10
Back cover	10
Impacts of Arctic oil field NOx emissions on downwind bromine chemistry: insights from 5 years of MAX-DOAS observations	10
Sustainable ammonia synthesis through electrochemical dinitrogen activation using an Ag2VO2PO4 catalyst	10
Poster list	10
Kinetics and basic understanding: general discussion	10
Uniform chi-squared model probabilities in NMR crystallography	10
Dynamics of carbene formation in the reaction of methane with the tantalum cation in the gas phase	10
List of participants	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	9
The limit of macroscopic homogeneous ice nucleation at the nanoscale	9
Dynamics of collisions and uptake of alcohol molecules with hydrated nitric acid clusters	9
Back cover	9
Mechanochemical solid-state vinyl polymerization with anionic initiator	9
Seeing nanoscale electrocatalytic reactions at individual MoS2 particles under an optical microscope: probing sub-mM oxygen reduction reaction	9
A post-deposition annealing approach for organic residue control in TiO2 and its impact on Sb2Se3/TiO2 device performance	9
Spiers Memorial Lecture: New directions in molecular scattering	9
Advances in synthesis: general discussion	9
Mechanism of ammonia synthesis on Fe3Mo3N	9
Micron-sized biogenic and synthetic hollow mineral spheres occlude additives within single crystals	9
Oxidation and de-alloying of PtMn particle models: a computational investigation	9
The impact of the Himalayan aerosol factory: results from high resolution numerical modelling of pure biogenic nucleation over the Himalayan valleys	9
Lipid–GPCR interactions in an asymmetric plasma membrane model	9
New insights into non-contact reflectance IR mapping of teeth	9
Interplay between interdiffusion and shape transformations in nanoalloys evolving from core–shell to intermixed structures	9
Dissolved LiO2 or adsorbed LiO2? The reactive superoxide during discharging process in lithium–oxygen batteries	9
Efficient hydrogenolysis of lignocellulose into phenolic monomers over a CuO/m-ZrO₂ catalyst	9
A systematic mechanistic survey on the reactions between OH radical and CH3OH on ice	9
Poster list	9
Back cover	9
Revisiting the driving force inducing phase separation in PEG–phosphate aqueous biphasic systems	9
Concluding remarks for Faraday Discussion on Water at Interfaces	9
Soft matter–water interface: general discussion	8
The essential synergy of MD simulation and NMR in understanding amorphous drug forms	8
Dielectric-free electrowetting on graphene	8
Preface	8
Synchrotron X-ray nanoprobe and correlative electron microscopy reveal the role of surface chemistry of self-assembling peptides in calcium phosphate nucleation	8
Influence of anisotropy on heterogeneous nucleation of gold nanorod assemblies	8
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	8
Single-molecule electrochemical imaging of ‘split waves’ in the electrocatalytic (EC′) mechanism	8
Real-time visualisation of ion exchange in molecularly confined spaces where electric double layers overlap	8
Nanopore-based measurement of the interaction of P450cam monooxygenase and putidaredoxin at the single-molecule level	8
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies	8
Electrochemical nitrogen reduction reaction over gallium – a computational and experimental study	8
Challenges with relativistic GW calculations in solids and molecules	8
Scattering at condensed-phase surfaces: general discussion	8
Studying the impact of the pre-exponential factor on templated nucleation	8
Unified quantum theory of electrochemical kinetics by coupled ion–electron transfer	8
Concluding remarks: Dense ionic fluids: because sometimes, more is more	8
Biocatalytic pathways, cascades, cells and systems: general discussion	8
List of participants	7
The diverse chemistry of protoplanetary disks as revealed by JWST	7
Streamers feeding the SVS13-A protobinary system: astrochemistry reveals accretion shocks?	7
Nano-confined electrochemical reaction studied by electrochemical surface forces apparatus	7
Electrochemically probing exciton transport in monolayers of two-dimensional semiconductors	7
Combined 7Li NMR, density functional theory and operando synchrotron X-ray powder diffraction to investigate a structural evolution of cathode material LiFeV2O7	7
Large property models: a new generative machine-learning formulation for molecules	7
Mapping inorganic crystal chemical space	7
A comprehensive characterisation of natural aerosol sources in the high Arctic during the onset of sea ice melt	7
Spiers Memorial Lecture: New horizons in nanoelectrochemistry	7

Barium hydride activates Ni for ammonia synthesis catalysis	7
Dual-Selective Polymerization: Achieving Chemoselectivity and Stereoselectivity in a Single Catalytic System	7
Scanning electrochemical probe microscopy: general discussion	7
High-throughput calculations and machine learning modeling of 17O NMR in non-magnetic oxides	7
The influence of higher order geometric terms on the asymmetry and dynamics of membranes	7
Poster list	7
Uptake of ammonia by ice surfaces at atmospheric temperatures	7
Effect of depth of discharge (DOD) on cycling in situ formed Li anodes	7
Probing the influence of substrate binding on photocatalytic dehalogenation with a heteroleptic supramolecular [M4La2Lb2] square containing PDI p	7
O2 reduction by iron porphyrins with electron withdrawing groups: to scale or not to scale	7
Poster list	7
Characterization of buried interfaces using Ga Kα hard X-ray photoelectron spectroscopy (HAXPES)	7
Investigating the effect of fusion partners on the enzymatic activity and thermodynamic stability of poly(ethylene terephthalate) degrading enzymes	7
Boosting the activity of Mizoroki–Heck cross-coupling reactions with a supramolecular palladium catalyst favouring remote Zn⋯pyridine interactions	7
Fine-tuning non-covalent interactions between hybrid metal-oxo clusters and proteins	7
Contents list	7
Possible embryos and precursors of crystalline nuclei of calcium carbonate observed by liquid-cell transmission electron microscopy	6
Oxidation by ozone of linoleic acid monolayers at the air–water interface in multi-component films at 21 °C and 3 °C	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
Preface	6
Spiers Memorial Lecture: Ten crucial unknowns in atmospheric chemistry in the cold	6
Disentangling physics and chemistry in AGB outflows: revealing degeneracies when adding complexity	6
In situ methods: discoveries and challenges: general discussion	6
Effect of [Na+]/[Li+] concentration ratios in brines on lithium carbonate production through membrane electrolysis	6
Near-infrared responsive three-component supramolecular hydrogels of peptide, agarose and upconversion nanoparticles	6
Optoelectronic conversion and polarization hysteresis in organic MISM and MISIM devices with DA-type single-component molecules	6
Towards controlling activity of a peptide asparaginyl ligase (PAL) by lumazine synthetase compartmentalization	6
Contents list	6
Sample preparation in single particle cryo-EM: general discussion	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
Morphology, dynamic disorder, and charge transport in an indoloindole-based hole-transporting material from a multi-level theoretical approach	6
Successes and challenges in multiscale modelling of artificial metalloenzymes: the case study of POP-Rh2cyclopropanase	6
Improved computational modeling of the kinetics of the acetylperoxy + HO2 reaction	6
Stabilization of lithium metal in concentrated electrolytes: effects of electrode potential and solid electrolyte interphase formation	6
Syntheses and investigation of metal complexes with macrocyclic polythioether ligands	6
Imaging the Orientation of Hydroxyapatite Crystallites Across Full Mouse Femurs.	6
Solvent-mediated isotope effects strongly influence the early stages of calcium carbonate formation: exploring D2O vs. H2O in a combined computational and experimental app	6
Ultrathin wide band gap kesterites	6
Reaction interferometry with ultracold molecules	6
Operando detection and suppression of spurious singlet oxygen in Li–O2 batteries	6
List of participants	6
Spiers Memorial Lecture: Challenges and prospects in organic photonics and electronics	6
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method	6
Contents list	6
Statistical theory for the reaction N + OH → NO + H: thermal low-temperature rate constants	6
Self-sufficient metal–air battery systems enabled by solid-ion conductive interphases	6
Manipulation of amorphous precursors to enhance zeolite nucleation	6
Revealing the diverse electrochemistry of nanoparticles with scanning electrochemical cell microscopy	6
Computationally driven design of an artificial metalloenzyme using supramolecular anchoring strategies of iridium complexes to alcohol dehydrogenase	6
Impact of the terahertz and optical pump penetration depths on generated strain waves temporal profiles in a V2O3 thin film	6
Multicomponent supramolecular hydrogels composed of cationic phenylalanine derivatives and anionic amino acids	6
Crossed molecular beam experiments and theoretical simulations on the multichannel reaction of toluene with atomic oxygen	6
Quench–drive spectroscopy of cuprates	6
Customising the plunge-freezing workflow for challenging conditions	6
Spiers Memorial Lecture: Next generation chalcogenide-based absorbers for thin-film solar cells	6
Overview and applications of map and model validation tools in the CCP-EM software suite	5
Force and stress calculations with a neural-network wave function for solids	5
Surfactant-like peptide gels are based on cross-β amyloid fibrils	5
Contents list	5
Fuelling electrocatalysis at a single nanoparticle by ion flow in a nanoconfined electrolyte layer	5
Off-stoichiometry in I–III–VI2 chalcopyrite absorbers: a comparative analysis of structures and stabilities	5
Simulating intergrowth formation in zeolite crystals: impact on habit and functionality	5
Artificial, biomimetic and hybrid enzymes: general discussion	5
Cleavage of an aromatic ring and radical migration	5
Structural evolution under physical and chemical stimuli of metastable Au–Fe nanoalloys obtained by laser ablation in liquid	5
Spiers Memorial Lecture: Quantum chemistry, classical heuristics, and quantum advantage	5
Scale up and industrial implementation: general discussion	5
On the notion of strong correlation in electronic structure theory	5
In situ surface enhanced Raman spectroscopy study of electrode–polyelectrolyte interfaces	5
Linear ether-based highly concentrated electrolytes for Li–sulfur batteries	5
Preferential destruction of NH2-bearing complex interstellar molecules via gas-phase proton-transfer reactions	5
Atomistic insight into the interaction of aspartic acid species with calcium carbonate: model development	5
Luminescence mechanism analysis of a TADF molecule showing peculiar thermal behavior	5
Catalytic reduction of dinitrogen to ammonia using molybdenum porphyrin complexes	5
An organic transistor for detecting the oxidation of an organic sulfur compound at a solid–liquid interface and its chemical sensing applications	5
Biological lipid hydration: distinct mechanisms of interfacial water alignment and charge screening for model lipid membranes	5
Designing mixed-metal electrocatalyst systems for photoelectrochemical dinitrogen activation	5
Concluding remarks: Atmospheric chemistry in cold environments	5
Silica biomineralization in plants alters the structure of lignin	5
Doped metal clusters as bimetallic AuCo nanocatalysts: insights into structural dynamics and correlation with catalytic activity byin situspectroscopy	5
A phenazine-based conjugated microporous polymer as a high performing cathode for aluminium–organic batteries	5
Concluding remarks: challenges and prospects in organic photonics and electronics	5
Mapping the photochemistry of cyclopentadiene: from theory to ultrafast X-ray scattering	5
Progress in understanding crystallisation: a personal perspective	5
The interplay between snow and polluted air masses in cold urban environments	5
Poster list	5
Introducing electron correlation in solid-state calculations for superconducting states	5
Ionic fluids at equilibrium: thermodynamics, nanostructure, phase behaviour, activity: general discussion	5
Fusion of asymmetric membranes: the emergence of a preferred direction	5
Deep eutectic solvents on a tightrope: balancing the entropy and enthalpy of mixing	5
New directions in the analysis of buried interfaces for device technology by hard X-ray photoemission	5
On synergy between ultrahigh throughput screening and machine learning in biocatalyst engineering	5
Mechanistic understanding of N2 activation: a comparison of unsupported and supported Ru catalysts	5
Exploring the structure of type V deep eutectic solvents by xenon NMR spectroscopy	5
Ionic current driven by a viscosity gradient	5