Faraday Discussions

Article	Citations
Concluding remarks: discussion on natural and artificial enzymes including synthetic models	60
Nanoalloy structures and catalysis part 2: general discussion	57
Transformations in crystals of DNA-functionalized nanoparticles by electrolytes	52
Electroorganic synthesis in aqueous solution via generation of strongly oxidizing and reducing intermediates	51
Amplified spontaneous emission from a liquid crystalline phase: anisotropic property and active modulation	45
Quantum resonances and roaming dynamics in formaldehyde photodissociation	43
Stability and structure of the aqueous LiTFSI–LiCl interface	36
Accurate and interpretable representation of correlated electronic structure via Tensor Product Selected CI	35
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	32
Front cover	29
Inclusion of multiple cycling of potential in the deep neural network classification of voltammetric reaction mechanisms	27
Reconstruction and validation of entire virus model with complete genome from mixed resolution cryo-EM density	27
Poster list	27
Electrochemical characterization of individual oil micro-droplets by high-frequency nanocapacitor array imaging	26
Overdetermination method for accurate dynamic ion correlations in highly concentrated electrolytes	25
Out-of-equilibrium dynamics driven by photoinduced charge transfer in CsCoFe Prussian blue analogue nanocrystals	25
Accurate and reliable thermochemistry by data analysis of complex thermochemical networks using Active Thermochemical Tables: the case of glycine thermochemistry	24
Spiers Memorial Lecture: Shielding the active site: a streptavidin superoxide-dismutase chimera as a host protein for asymmetric transfer hydrogenation	24
Unravelling the complex speciation of halozincate ionic liquids using X-ray spectroscopies and calculations	24
The mechanochemical excitation of crystalline LiN3	23
Interplay of structural and dynamical heterogeneity in the nucleation mechanism in nickel	23
Water molecules mute the dependence of the double-layer potential profile on ionic strength	22
Discovery of highly anisotropic dielectric crystals with equivariant graph neural networks	20
Heterogeneous catalytic and chemical looping routes to N2 activation: general discussion	20

Detection limits of calcium by EELS, TEM-EDX and X-ray absorption spectroscopy for biomineralization studies	20
Structural modifications to platinum(ii) pincer complexes resulting in changes in their vapochromic and solvatochromic properties	20
Fiber formation seen through the high-resolution computational microscope	20
Piezoelectric harvesting of mechanical energy for redox chemistry	19
Surface segregation and mixing propensity in noble metal AgAuCuPdPt nanoalloys upon element enrichment - A computational perspective	19
Thermally and base-triggered ‘debond-on-demand’ crosslinked polyurethane adhesives	19
Front cover	19
Exploring the sensitivities of experimental techniques to various types of membrane asymmetry using atomistic simulations	19
Stochastic and low-scaling techniques/extended systems: general discussion	19
Intermediate-spin iron(iv)-oxido species with record reactivity	19
Contents list	19
Materials design and bonding: general discussion	19
Bimolecular collision outcomes on multidimensional potential energy surfaces: infrared spectroscopy and activation of NO–alkane collision complexes	18
Rapidly convergent quantum Monte Carlo using a Chebyshev projector	18
Direct observation by high resolution transmission electron microscopy of gold(iii) particle transformation during aging reduction reaction	18
Inelastic scattering of NO(A2Σ+) + CO2: rotation–rotation pair-correlated differential cross sections	18
Bond Dissociation Energies of Lignin-Carbohydrate Complexes	17
Knowledge distillation of neural network potential for molecular crystals	17
Novel chalcogenides, pnictides and defect-tolerant semiconductors: general discussion	16
Uncovering the role of non-covalent interactions in solid-state photoswitches by non-spherical structure refinements with NoSpherA2	16
Dynamics over a Cu–graphite electrode during the gas-phase CO2 reduction investigated by APXPS	15
Degradation of PET microplastic particles to monomers in human serum by PETase	15
The formation of a lithium–iridium complex hydride toward ammonia synthesis	15
List of participants	15
Oxidative dehalogenation of halophenols by high-valent nonheme iron(iv)-oxo intermediates	15
Spiers Memorial Lecture: From cold to hot, the structure and structural dynamics of dense ionic fluids	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
Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning	15
The use of kraft lignin to enhance nanocellulose films properties	15
Front cover	14
Concluding remarks: emerging inorganic materials in thin-film photovoltaics	14
Contents list	14
Characterization of Pt-doping effects on nanoparticle emission: a theoretical look at Au24Pt(SH)18 and Au24Pt(SC3H7)18	14
Correction: Nucleation in sessile saline microdroplets: induction time measurement via deliquescence–recrystallization cycling	14
Electron-induced dissociation dynamics studied using covariance-map imaging	14
Metal anodes and protected interfaces: general discussion	13
The unexpected fast polymerization during the synthesis of a glycolated polythiophene	13
Theory of out of equilibrium light-induced phenomena: general discussion	13
Radiative cooling in silver and palladium doped gold clusters	13
Evaluation of performance metrics for high energy density rechargeable lithium–oxygen batteries	13
Diluted PEDOT:PSS for high-performance organic light-emitting devices with thermally activated delayed fluorescence emitters	13
Tuning the degree of CO2 activation by carbon doping Cun− (n = 3–10) clusters: an IR spectroscopic study	13
Novel perturbative and variational methods for stronger correlations: general discussion	13
Discovering trends in big data: general discussion	13
Transient IR spectroscopy of optically centrifuged CO2 (R186–R282) and collision dynamics for the J = 244–282 states	13
Feasibility of achieving two-electron K–O2 batteries	13
Melting point matters: designing lipid nanocarriers for improved T cell activation	12
Reducing undesired solubility of squarephaneic tetraimide for use as an organic battery electrode material	12
Formation sequence of solid electrolyte interphases and impacts on lithium deposition and dissolution on copper: an in situ atomic force microscopic study	12
Cryomicroscopy in situ: what is the smallest molecule that can be directly identified without labels in a cell?	12

Reactivity of High Entropy Alloy Nanoparticles under O2 studied by in-situ Transmission Electron Microscopy	12
Experimental, theoretical, and astrochemical modelling investigation of the gas-phase reaction between the amidogen radical (NH2) and acetaldehyde (CH3CHO) at low temperatures	12
Fingerprinting fragments of fragile interstellar molecules: dissociation chemistry of pyridine and benzonitrile revealed by infrared spectroscopy and theory	12
On the mechanism of calcium carbonate polymorph selection via confinement	12
Polymeric integration of structure-switching aptamers on transistors for histamine sensing	12
Dispersions of magnetic nanoparticles in water/ionic liquid mixtures	12
Tailored carbon dioxide capacity in carboxylate-based ionic liquids	12
In situ measurements of gas–particle partitioning of organic compounds in Fairbanks	12
Template assisted lithium superoxide growth for lithium–oxygen batteries	12
List of participants	12
Measure – understanding of structural and electronic changes occurring within the relevant timescale of catalytic systems: general discussion	11
Concluding remarks: Directing and controlling materials and molecules	11
Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange–correlation functionals	11
Poster list	11
Manipulate – techniques to manipulate the surroundings of a synthetic catalyst to control activity and selectivity: general discussion	11
Master equation modelling of non-equilibrium chemistry in stellar outflows	11
Uniform chi-squared model probabilities in NMR crystallography	11
Iontronics under confinement: general discussion	11
New horizons in nanoelectrochemistry: concluding remarks	11
Spiers Memorial Lecture: Old but new organic electrosynthesis: history and recent remarkable developments	11
Organic neuromorphics and bioelectronics: general discussion	11
Scattering resonances in the rotational excitation of HDO by Ne and normal-H2: theory and experiment	11
State of the art energy conversion at the nanointerface: general discussion	11
Alternative routes to NH3 and its application: general discussion	11
Accelerating research on novel photovoltaic materials	10
Organosolv processing of Sitka Spruce sawdust: Large scale preparation of native-like lignin and ligninOX for valorisation	10
Understanding dynamics and mechanisms: general discussion	10
Impacts of Arctic oil field NOx emissions on downwind bromine chemistry: insights from 5 years of MAX-DOAS observations	10
Poster list	10
Back cover	10
Dynamics of carbene formation in the reaction of methane with the tantalum cation in the gas phase	10
Sustainable ammonia synthesis through electrochemical dinitrogen activation using an Ag2VO2PO4 catalyst	10
List of participants	10
Spiers Memorial Lecture: New directions in molecular scattering	9
A post-deposition annealing approach for organic residue control in TiO2 and its impact on Sb2Se3/TiO2 device performance	9
A screening of results on the decay length in concentrated electrolytes	9
Back cover	9
Micron-sized biogenic and synthetic hollow mineral spheres occlude additives within single crystals	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
New insights into non-contact reflectance IR mapping of teeth	9
Lipid–GPCR interactions in an asymmetric plasma membrane model	9
Mechanochemical synthesis of non-stoichiometric copper sulfide Cu1.8S applicable as a photocatalyst and antibacterial agent and synthesis scalability verification	9
Concluding remarks for Faraday Discussion on Water at Interfaces	9
Interplay between interdiffusion and shape transformations in nanoalloys evolving from core–shell to intermixed structures	9
Mechanochemical solid-state vinyl polymerization with anionic initiator	9
Back cover	9
Oxidation and de-alloying of PtMn particle models: a computational investigation	9
The limit of macroscopic homogeneous ice nucleation at the nanoscale	9
Seeing nanoscale electrocatalytic reactions at individual MoS2 particles under an optical microscope: probing sub-mM oxygen reduction reaction	9
Efficient hydrogenolysis of lignocellulose into phenolic monomers over a CuO/m-ZrO₂ catalyst	9
Advances in synthesis: general discussion	9
Dissolved LiO2 or adsorbed LiO2? The reactive superoxide during discharging process in lithium–oxygen batteries	9
Mechanism of ammonia synthesis on Fe3Mo3N	9
Poster list	9
A systematic mechanistic survey on the reactions between OH radical and CH3OH on ice	9
Dynamics of collisions and uptake of alcohol molecules with hydrated nitric acid clusters	9
Kinetics and basic understanding: general discussion	9
Revisiting the driving force inducing phase separation in PEG–phosphate aqueous biphasic systems	9
Single-molecule electrochemical imaging of ‘split waves’ in the electrocatalytic (EC′) mechanism	8
Studying the impact of the pre-exponential factor on templated nucleation	8
Synchrotron X-ray nanoprobe and correlative electron microscopy reveal the role of surface chemistry of self-assembling peptides in calcium phosphate nucleation	8
Real-time visualisation of ion exchange in molecularly confined spaces where electric double layers overlap	8
The essential synergy of MD simulation and NMR in understanding amorphous drug forms	8
Boosting the activity of Mizoroki–Heck cross-coupling reactions with a supramolecular palladium catalyst favouring remote Zn⋯pyridine interactions	8
Scanning electrochemical probe microscopy: general discussion	8
Electrochemical nitrogen reduction reaction over gallium – a computational and experimental study	8
Dielectric-free electrowetting on graphene	8
Preface	8
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies	8
Nanopore-based measurement of the interaction of P450cam monooxygenase and putidaredoxin at the single-molecule level	8
Challenges with relativistic GW calculations in solids and molecules	8
Poster list	8
Electrochemically probing exciton transport in monolayers of two-dimensional semiconductors	8
Investigating the effect of fusion partners on the enzymatic activity and thermodynamic stability of poly(ethylene terephthalate) degrading enzymes	8
Influence of anisotropy on heterogeneous nucleation of gold nanorod assemblies	8
Unified quantum theory of electrochemical kinetics by coupled ion–electron transfer	8
Soft matter–water interface: general discussion	8
The impact of the Himalayan aerosol factory: results from high resolution numerical modelling of pure biogenic nucleation over the Himalayan valleys	8
Selective transesterification mediated by lanthanum complexes in the copolymerization of lactide and delta-valerolactone	8
Biocatalytic pathways, cascades, cells and systems: general discussion	8

Concluding remarks: Dense ionic fluids: because sometimes, more is more	8
Nano-confined electrochemical reaction studied by electrochemical surface forces apparatus	8
Characterization of buried interfaces using Ga Kα hard X-ray photoelectron spectroscopy (HAXPES)	8
Combined 7Li NMR, density functional theory and operando synchrotron X-ray powder diffraction to investigate a structural evolution of cathode material LiFeV2O7	8
High-throughput calculations and machine learning modeling of 17O NMR in non-magnetic oxides	8
Scattering at condensed-phase surfaces: general discussion	8
Spiers Memorial Lecture: New horizons in nanoelectrochemistry	7
List of participants	7
Multicomponent supramolecular hydrogels composed of cationic phenylalanine derivatives and anionic amino acids	7
Ultrathin wide band gap kesterites	7
Self-sufficient metal–air battery systems enabled by solid-ion conductive interphases	7
Barium hydride activates Ni for ammonia synthesis catalysis	7
Customising the plunge-freezing workflow for challenging conditions	7
Streamers feeding the SVS13-A protobinary system: astrochemistry reveals accretion shocks?	7
Sample preparation in single particle cryo-EM: general discussion	7
Large property models: a new generative machine-learning formulation for molecules	7
Poster list	7
Fine-tuning non-covalent interactions between hybrid metal-oxo clusters and proteins	7
Crossed molecular beam experiments and theoretical simulations on the multichannel reaction of toluene with atomic oxygen	7
Near-infrared responsive three-component supramolecular hydrogels of peptide, agarose and upconversion nanoparticles	7
List of participants	7
O2 reduction by iron porphyrins with electron withdrawing groups: to scale or not to scale	7
Towards controlling activity of a peptide asparaginyl ligase (PAL) by lumazine synthetase compartmentalization	7
Probing the influence of substrate binding on photocatalytic dehalogenation with a heteroleptic supramolecular [M4La2Lb2] square containing PDI p	7
List of participants	7
Dual-Selective Polymerization: Achieving Chemoselectivity and Stereoselectivity in a Single Catalytic System	7
Effect of depth of discharge (DOD) on cycling in situ formed Li anodes	7
The diverse chemistry of protoplanetary disks as revealed by JWST	7
Contents list	7
Revealing the diverse electrochemistry of nanoparticles with scanning electrochemical cell microscopy	7
Optoelectronic conversion and polarization hysteresis in organic MISM and MISIM devices with DA-type single-component molecules	7
Oyster larval biomineralisation – insights from electron backscatter diffraction	7
Contents list	7
The influence of higher order geometric terms on the asymmetry and dynamics of membranes	7
Operando detection and suppression of spurious singlet oxygen in Li–O2 batteries	7
Mapping inorganic crystal chemical space	7
Effect of [Na+]/[Li+] concentration ratios in brines on lithium carbonate production through membrane electrolysis	6
Syntheses and investigation of metal complexes with macrocyclic polythioether ligands	6
An organic transistor for detecting the oxidation of an organic sulfur compound at a solid–liquid interface and its chemical sensing applications	6
New directions in the analysis of buried interfaces for device technology by hard X-ray photoemission	6
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method	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
In situ methods: discoveries and challenges: 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
Disentangling physics and chemistry in AGB outflows: revealing degeneracies when adding complexity	6
Manipulation of amorphous precursors to enhance zeolite nucleation	6
A comprehensive characterisation of natural aerosol sources in the high Arctic during the onset of sea ice melt	6
Ten crucial unknowns in atmospheric chemistry in the cold	6
Quench–drive spectroscopy of cuprates	6
Computationally driven design of an artificial metalloenzyme using supramolecular anchoring strategies of iridium complexes to alcohol dehydrogenase	6
Contents list	6
Statistical theory for the reaction N + OH → NO + H: thermal low-temperature rate constants	6
Designing mixed-metal electrocatalyst systems for photoelectrochemical dinitrogen activation	6
Off-stoichiometry in I–III–VI2 chalcopyrite absorbers: a comparative analysis of structures and stabilities	6
Oxidation by ozone of linoleic acid monolayers at the air–water interface in multi-component films at 21 °C and 3 °C	6
Improved computational modeling of the kinetics of the acetylperoxy + HO2 reaction	6
Preface	6
Spiers Memorial Lecture: Challenges and prospects in organic photonics and electronics	6
Uptake of ammonia by ice surfaces at atmospheric temperatures	6
Imaging the orientation of hydroxyapatite crystallites across full mouse femora	6
Impact of the terahertz and optical pump penetration depths on generated strain waves temporal profiles in a V2O3 thin film	6
Stabilization of lithium metal in concentrated electrolytes: effects of electrode potential and solid electrolyte interphase formation	6
Successes and challenges in multiscale modelling of artificial metalloenzymes: the case study of POP-Rh2cyclopropanase	6
Fusion of asymmetric membranes: the emergence of a preferred direction	6
Cleavage of an aromatic ring and radical migration	6
Silica biomineralization in plants alters the structure of lignin	6
Concluding remarks: Atmospheric chemistry in cold environments	6
Reaction interferometry with ultracold molecules	6
Morphology, dynamic disorder, and charge transport in an indoloindole-based hole-transporting material from a multi-level theoretical approach	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
Possible embryos and precursors of crystalline nuclei of calcium carbonate observed by liquid-cell transmission electron microscopy	6
Spiers Memorial Lecture: Next generation chalcogenide-based absorbers for thin-film solar cells	6
Systems nanoelectrochemistry from single entity to ensemble: general discussion	5
The detection efficiency of low-dose cryo-4D STEM for biogenic crystals in frozen-hydrated samples	5
Mechanistic understanding of N2 activation: a comparison of unsupported and supported Ru catalysts	5
Ionic fluids at equilibrium: thermodynamics, nanostructure, phase behaviour, activity: general discussion	5
In situ surface enhanced Raman spectroscopy study of electrode–polyelectrolyte interfaces	5
Catalytic reduction of dinitrogen to ammonia using molybdenum porphyrin complexes	5
Poster list	5
On the notion of strong correlation in electronic structure theory	5
Spiers Memorial Lecture: Quantum chemistry, classical heuristics, and quantum advantage	5
A phenazine-based conjugated microporous polymer as a high performing cathode for aluminium–organic batteries	5
Exploring the structure of type V deep eutectic solvents by xenon NMR spectroscopy	5
Ionic current driven by a viscosity gradient	5
Mapping the photochemistry of cyclopentadiene: from theory to ultrafast X-ray scattering	5
Progress in understanding crystallisation: a personal perspective	5
Deep eutectic solvents on a tightrope: balancing the entropy and enthalpy of mixing	5
Simulating intergrowth formation in zeolite crystals: impact on habit and functionality	5
Scale up and industrial implementation: general discussion	5
Bridging length scales from molecules to the whole organism by cryoCLEM and cryoET	5
Biological lipid hydration: distinct mechanisms of interfacial water alignment and charge screening for model lipid membranes	5
Concluding remarks: challenges and prospects in organic photonics and electronics	5
Overview and applications of map and model validation tools in the CCP-EM software suite	5
Infrared photodesorption of CO from astrophysically relevant ices studied with a free-electron laser	5
Fuelling electrocatalysis at a single nanoparticle by ion flow in a nanoconfined electrolyte layer	5