Faraday Discussions

Article	Citations
Detection Limits of Calcium by EELS TEM-EDX and X-ray Absorption Spectroscopy for Biomineralization Studies	56
Concluding remarks: discussion on natural and artificial enzymes including synthetic models	54
The mechanochemical excitation of crystalline LiN3	48
Nanoalloy structures and catalysis part 2: general discussion	44
Transformations in crystals of DNA-functionalized nanoparticles by electrolytes	38
Electroorganic synthesis in aqueous solution via generation of strongly oxidizing and reducing intermediates	35
Amplified spontaneous emission from a liquid crystalline phase: anisotropic property and active modulation	34
Quantum resonances and roaming dynamics in formaldehyde photodissociation	31
Heterogeneous catalytic and chemical looping routes to N2 activation: general discussion	30
Overdetermination method for accurate dynamic ion correlations in highly concentrated electrolytes	29
Stability and structure of the aqueous LiTFSI–LiCl interface	27
Discovery of highly anisotropic dielectric crystals with equivariant graph neural networks	26
Reconstruction and validation of entire virus model with complete genome from mixed resolution cryo-EM density	25
Accurate and interpretable representation of correlated electronic structure via Tensor Product Selected CI	25
Comprehensive rear surface passivation of superstrate Sb2Se3 solar cells via post-deposition selenium annealing treatments and the application of an electron blocking laye	23
Front cover	23
Multimodal nanoparticle analysis enabled by a polymer electrolyte nanopore combined with nanoimpact electrochemistry	23
Inclusion of multiple cycling of potential in the deep neural network classification of voltammetric reaction mechanisms	23
Out-of-equilibrium dynamics driven by photoinduced charge transfer in CsCoFe Prussian blue analogue nanocrystals	22
Fiber formation seen through the high-resolution computational microscope	21
Electrochemical characterization of individual oil micro-droplets by high-frequency nanocapacitor array imaging	20
Unravelling the complex speciation of halozincate ionic liquids using X-ray spectroscopies and calculations	20
Spiers Memorial Lecture: Shielding the active site: a streptavidin superoxide-dismutase chimera as a host protein for asymmetric transfer hydrogenation	20
Poster list	20
Accurate and reliable thermochemistry by data analysis of complex thermochemical networks using Active Thermochemical Tables: the case of glycine thermochemistry	19

Water molecules mute the dependence of the double-layer potential profile on ionic strength	19
Exploring the sensitivities of experimental techniques to various types of membrane asymmetry using atomistic simulations	18
Contents list	18
Knowledge distillation of neural network potential for molecular crystals	18
Structural modifications to platinum(ii) pincer complexes resulting in changes in their vapochromic and solvatochromic properties	18
Front cover	18
Interplay of structural and dynamical heterogeneity in the nucleation mechanism in nickel	18
Inelastic scattering of NO(A2Σ+) + CO2: rotation–rotation pair-correlated differential cross sections	17
The formation of a lithium–iridium complex hydride toward ammonia synthesis	17
Stochastic and low-scaling techniques/extended systems: general discussion	17
Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning	17
Spiers Memorial Lecture: From cold to hot, the structure and structural dynamics of dense ionic fluids	17
Oxidative dehalogenation of halophenols by high-valent nonheme iron(iv)-oxo intermediates	17
Materials design and bonding: general discussion	17
Intermediate-spin iron(iv)-oxido species with record reactivity	17
Bimolecular collision outcomes on multidimensional potential energy surfaces: infrared spectroscopy and activation of NO–alkane collision complexes	16
Rapidly convergent quantum Monte Carlo using a Chebyshev projector	16
Diluted PEDOT:PSS for high-performance organic light-emitting devices with thermally activated delayed fluorescence emitters	15
Degradation of PET microplastic particles to monomers in human serum by PETase	15
Direct observation by high resolution transmission electron microscopy of gold(iii) particle transformation during aging reduction reaction	15
Formation sequence of solid electrolyte interphases and impacts on lithium deposition and dissolution on copper: an in situ atomic force microscopic study	15
Piezoelectric harvesting of mechanical energy for redox chemistry	15
Fingerprinting fragments of fragile interstellar molecules: dissociation chemistry of pyridine and benzonitrile revealed by infrared spectroscopy and theory	15
Uncovering the role of non-covalent interactions in solid-state photoswitches by non-spherical structure refinements with NoSpherA2	15
Novel chalcogenides, pnictides and defect-tolerant semiconductors: general discussion	15
Template assisted lithium superoxide growth for lithium–oxygen batteries	14
List of participants	14
Transient IR spectroscopy of optically centrifuged CO2 (R186–R282) and collision dynamics for the J = 244–282 states	14
Reducing undesired solubility of squarephaneic tetraimide for use as an organic battery electrode material	14
Melting Point Matters: Designing Lipid Nanocarriers for Improved T Cell Activation	14
Front cover	13
Contents list	13
Concluding remarks: emerging inorganic materials in thin-film photovoltaics	13
Correction: Nucleation in sessile saline microdroplets: induction time measurement via deliquescence–recrystallization cycling	13
Feasibility of achieving two-electron K–O2 batteries	12
Novel perturbative and variational methods for stronger correlations: general discussion	12
Metal anodes and protected interfaces: general discussion	12
Tuning the degree of CO2 activation by carbon doping Cun− (n = 3–10) clusters: an IR spectroscopic study	12
The unexpected fast polymerization during the synthesis of a glycolated polythiophene	12
Dynamics over a Cu–graphite electrode during the gas-phase CO2 reduction investigated by APXPS	12
On the mechanism of calcium carbonate polymorph selection via confinement	12
Radiative cooling in silver and palladium doped gold clusters	12
Electron-induced dissociation dynamics studied using covariance-map imaging	12
Experimental, theoretical, and astrochemical modelling investigation of the gas-phase reaction between the amidogen radical (NH2) and acetaldehyde (CH3CHO) at low temperatures	12
Polymeric integration of structure-switching aptamers on transistors for histamine sensing	12
Characterization of Pt-doping effects on nanoparticle emission: a theoretical look at Au24Pt(SH)18 and Au24Pt(SC3H7)18	12
Tailored carbon dioxide capacity in carboxylate-based ionic liquids	11
In situ measurements of gas–particle partitioning of organic compounds in Fairbanks	11
List of participants	11
Cryomicroscopy in situ: what is the smallest molecule that can be directly identified without labels in a cell?	11

Theory of out of equilibrium light-induced phenomena: general discussion	11
Dispersions of magnetic nanoparticles in water/ionic liquid mixtures	11
Poster list	11
Evaluation of performance metrics for high energy density rechargeable lithium–oxygen batteries	11
Discovering trends in big data: general discussion	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
New horizons in nanoelectrochemistry: concluding remarks	11
Iontronics under confinement: general discussion	10
Impacts of Arctic oil field NOx emissions on downwind bromine chemistry: insights from 5 years of MAX-DOAS observations	10
Scattering resonances in the rotational excitation of HDO by Ne and normal-H2: theory and experiment	10
Poster list	10
Accelerating research on novel photovoltaic materials	10
State of the art energy conversion at the nanointerface: general discussion	10
Organic neuromorphics and bioelectronics: general discussion	10
Uniform chi-squared model probabilities in NMR crystallography	10
Sustainable ammonia synthesis through electrochemical dinitrogen activation using an Ag2VO2PO4 catalyst	10
Concluding remarks: Directing and controlling materials and molecules	10
Alternative routes to NH3 and its application: general discussion	10
Manipulate – techniques to manipulate the surroundings of a synthetic catalyst to control activity and selectivity: general discussion	10
Measure – understanding of structural and electronic changes occurring within the relevant timescale of catalytic systems: general discussion	10
Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange–correlation functionals	10
Dynamics of carbene formation in the reaction of methane with the tantalum cation in the gas phase	10
Back cover	10
Master equation modelling of non-equilibrium chemistry in stellar outflows	10
Spiers Memorial Lecture: Old but new organic electrosynthesis: history and recent remarkable developments	10
Interplay between interdiffusion and shape transformations in nanoalloys evolving from core–shell to intermixed structures	9
Understanding dynamics and mechanisms: general discussion	9
Dissolved LiO2 or adsorbed LiO2? The reactive superoxide during discharging process in lithium–oxygen batteries	9
Spiers Memorial Lecture: New directions in molecular scattering	9
Mechanism of ammonia synthesis on Fe3Mo3N	9
Mechanochemical synthesis of non-stoichiometric copper sulfide Cu1.8S applicable as a photocatalyst and antibacterial agent and synthesis scalability verification	9
Lipid-GPCR interactions in an asymmetric plasma membrane model	9
Kinetics and basic understanding: general discussion	9
Concluding remarks for Faraday Discussion on Water at Interfaces	9
Advances in synthesis: general discussion	9
A post-deposition annealing approach for organic residue control in TiO2 and its impact on Sb2Se3/TiO2 device performance	9
List of participants	9
A screening of results on the decay length in concentrated electrolytes	9
Revisiting the driving force inducing phase separation in PEG–phosphate aqueous biphasic systems	9
New insights into non-contact reflectance IR mapping of teeth	9
Seeing nanoscale electrocatalytic reactions at individual MoS2 particles under an optical microscope: probing sub-mM oxygen reduction reaction	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	8
Dielectric-free electrowetting on graphene	8
Single-molecule electrochemical imaging of ‘split waves’ in the electrocatalytic (EC′) mechanism	8
A systematic mechanistic survey on the reactions between OH radical and CH3OH on ice	8
Back cover	8
The impact of the Himalayan aerosol factory: results from high resolution numerical modelling of pure biogenic nucleation over the Himalayan valleys	8
Oxidation and de-alloying of PtMn particle models: a computational investigation	8
Real-time visualisation of ion exchange in molecularly confined spaces where electric double layers overlap	8
Scattering at condensed-phase surfaces: general discussion	8
Challenges with relativistic GW calculations in solids and molecules	8
The limit of macroscopic homogeneous ice nucleation at the nanoscale	8
Micron-sized biogenic and synthetic hollow mineral spheres occlude additives within single crystals	8
Synchrotron X-ray Nanoprobe Imaging and Correlative Electron Microscopy Reveal the Role of Surface Chemistry of Self-assembling Peptides in Calcium Phosphate Nucleation	8
The essential synergy of MD simulation and NMR in understanding amorphous drug forms	8
Soft matter–water interface: general discussion	8
Dynamics of collisions and uptake of alcohol molecules with hydrated nitric acid clusters	8
Biocatalytic pathways, cascades, cells and systems: general discussion	8
Back cover	8
Mechanochemical solid-state vinyl polymerization with anionic initiator	8
Poster list	8
Concluding remarks: Dense ionic fluids: because sometimes, more is more	7
Preface	7
Nanopore-based measurement of the interaction of P450cam monooxygenase and putidaredoxin at the single-molecule level	7
Electrochemically probing exciton transport in monolayers of two-dimensional semiconductors	7
Scanning electrochemical probe microscopy: general discussion	7
Poster list	7
O2 reduction by iron porphyrins with electron withdrawing groups: to scale or not to scale	7
Influence of anisotropy on heterogeneous nucleation of gold nanorod assemblies	7
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies	7
Studying the impact of the pre-exponential factor on templated nucleation	7
Probing the influence of substrate binding on photocatalytic dehalogenation with a heteroleptic supramolecular [M4La2Lb2] square containing PDI p	7
Characterization of buried interfaces using Ga Kα hard X-ray photoelectron spectroscopy (HAXPES)	7
The influence of higher order geometric terms on the asymmetry and dynamics of membranes	7
Poster list	7
Streamers feeding the SVS13-A protobinary system: astrochemistry reveals accretion shocks?	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
Unified quantum theory of electrochemical kinetics by coupled ion–electron transfer	7
Investigating the effect of fusion partners on the enzymatic activity and thermodynamic stability of poly(ethylene terephthalate) degrading enzymes	7

High-throughput calculations and machine learning modeling of 17O NMR in non-magnetic oxides	7
Boosting the activity of Mizoroki–Heck cross-coupling reactions with a supramolecular palladium catalyst favouring remote Zn⋯pyridine interactions	7
Nano-confined electrochemical reaction studied by electrochemical surface forces apparatus	7
Dual-Selective Polymerization: Achieving Chemoselectivity and Stereoselectivity in a Single Catalytic System	7
Spiers Memorial Lecture: New horizons in nanoelectrochemistry	7
Electrochemical nitrogen reduction reaction over gallium – a computational and experimental study	7
Self-sufficient metal–air battery systems enabled by solid-ion conductive interphases	6
Customising the plunge-freezing workflow for challenging conditions	6
Spiers Memorial Lecture: Challenges and prospects in organic photonics and electronics	6
Imaging the Orientation of Hydroxyapatite Crystallites Across Full Mouse Femurs.	6
Multicomponent Supramolecular Hydrogels Composed of Cationic Phenylalanine Derivatives and Anionic Amino Acids	6
Stabilization of lithium metal in concentrated electrolytes: effects of electrode potential and solid electrolyte interphase formation	6
Fine-tuning non-covalent interactions between hybrid metal-oxo clusters and proteins	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
Mapping inorganic crystal chemical space	6
Effect of [Na+]/[Li+] concentration ratios in brines on lithium carbonate production through membrane electrolysis	6
Contents list	6
Optoelectronic conversion and polarization hysteresis in organic MISM and MISIM devices with DA-type single-component molecules	6
Sample preparation in single particle cryo-EM: general discussion	6
Reaction interferometry with ultracold molecules	6
Possible embryos and precursors of crystalline nuclei of calcium carbonate observed by liquid-cell transmission electron microscopy	6
Contents list	6
Impact of the terahertz and optical pump penetration depths on generated strain waves temporal profiles in a V2O3 thin film	6
List of participants	6
Near-infrared responsive three-component supramolecular hydrogels of peptide, agarose and upconversion nanoparticles	6
Effect of depth of discharge (DOD) on cycling in situ formed Li anodes	6
List of participants	6
Barium hydride activates Ni for ammonia synthesis catalysis	6
Crossed molecular beam experiments and theoretical simulations on the multichannel reaction of toluene with atomic oxygen	6
Operando detection and suppression of spurious singlet oxygen in Li–O2 batteries	6
Spiers Memorial Lecture: Next generation chalcogenide-based absorbers for thin-film solar cells	6
In situ methods: discoveries and challenges: general discussion	6
Disentangling physics and chemistry in AGB outflows: revealing degeneracies when adding complexity	6
Uptake of ammonia by ice surfaces at atmospheric temperatures	6
Improved computational modeling of the kinetics of the acetylperoxy + HO2 reaction	6
A comprehensive characterisation of natural aerosol sources in the high Arctic during the onset of sea ice melt	6
Revealing the diverse electrochemistry of nanoparticles with scanning electrochemical cell microscopy	6
The diverse chemistry of protoplanetary disks as revealed by JWST	6
Ultrathin wide band gap kesterites	6
Towards controlling activity of a peptide asparaginyl ligase (PAL) by lumazine synthetase compartmentalization	6
Quench–drive spectroscopy of cuprates	6
Linear ether-based highly concentrated electrolytes for Li–sulfur batteries	5
Biological lipid hydration: distinct mechanisms of interfacial water alignment and charge screening for model lipid membranes	5
Surfactant-like peptide gels are based on cross- amyloid fibrils	5
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method	5
Back cover	5
Preface	5
Contents list	5
Off-stoichiometry in I–III–VI2 chalcopyrite absorbers: a comparative analysis of structures and stabilities	5
Introducing electron correlation in solid-state calculations for superconducting states	5
An organic transistor for detecting the oxidation of an organic sulfur compound at a solid–liquid interface and its chemical sensing applications	5
Contents list	5
Fuelling electrocatalysis at a single nanoparticle by ion flow in a nanoconfined electrolyte layer	5
Six-dimensional quantum dynamics of an Eley–Rideal reaction between gaseous and adsorbed hydrogen atoms on Cu(111)	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
The kesterite–stannite structural transition as a way to avoid Cu/Zn disorder in kesterites: the exemplary case of the Cu2(Zn,Mn)SnSe4	5
Structural evolution under physical and chemical stimuli of metastable Au–Fe nanoalloys obtained by laser ablation in liquid	5
Concluding remarks: Atmospheric chemistry in cold environments	5
Doped metal clusters as bimetallic AuCo nanocatalysts: insights into structural dynamics and correlation with catalytic activity byin situspectroscopy	5
Silica biomineralization in plants alters the structure of lignin	5
Manipulation of amorphous precursors to enhance zeolite nucleation	5
Statistical theory for the reaction N + OH → NO + H: thermal low-temperature rate constants	5
Designing mixed-metal electrocatalyst systems for photoelectrochemical dinitrogen activation	5
Modeling attainment in Fairbanks, Alaska, for the wintertime PM2.5 24-hour non-attainment area using the CMAQ (community multi-scale air quality) model	5
New directions in the analysis of buried interfaces for device technology by hard X-ray photoemission	5
Poster list	5
Force and stress calculations with a neural-network wave function for solids	5
The interplay between snow and polluted air masses in cold urban environments	5
Preferential destruction of NH2-bearing complex interstellar molecules via gas-phase proton-transfer reactions	5
Morphology, dynamic disorder, and charge transport in an indoloindole-based hole-transporting material from a multi-level theoretical approach	5
Front cover	5
Artificial, biomimetic and hybrid enzymes: general discussion	5
Oxidation by ozone of linoleic acid monolayers at the air–water interface in multi-component films at 21 °C and 3 °C	5
Successes and challenges in multiscale modelling of artificial metalloenzymes: the case study of POP-Rh2cyclopropanase	5
Syntheses and investigation of metal complexes with macrocyclic polythioether ligands	5
Computationally driven design of an artificial metalloenzyme using supramolecular anchoring strategies of iridium complexes to alcohol dehydrogenase	5
Cleavage of an aromatic ring and radical migration	5
Deep eutectic solvents on a tightrope: balancing the entropy and enthalpy of mixing	5
On synergy between ultrahigh throughput screening and machine learning in biocatalyst engineering	5