Faraday Discussions

Article	Citations
Quantum resonances and roaming dynamics in formaldehyde photodissociation	71
Transformations in crystals of DNA-functionalized nanoparticles by electrolytes	67
Electroorganic synthesis in aqueous solution via generation of strongly oxidizing and reducing intermediates	65
Amplified spontaneous emission from a liquid crystalline phase: anisotropic property and active modulation	64
Concluding remarks: discussion on natural and artificial enzymes including synthetic models	56
Nanoalloy structures and catalysis part 2: general discussion	53
Using supramolecular gels: general discussion	44
Fiber formation seen through the high-resolution computational microscope	41
Front cover	39
Poster list	38
Reconstruction and validation of entire virus model with complete genome from mixed resolution cryo-EM density	37
Multimodal nanoparticle analysis enabled by a polymer electrolyte nanopore combined with nanoimpact electrochemistry	35
Overdetermination method for accurate dynamic ion correlations in highly concentrated electrolytes	35
Heterogeneous catalytic and chemical looping routes to N2 activation: general discussion	31
List of participants	29
Accurate and reliable thermochemistry by data analysis of complex thermochemical networks using Active Thermochemical Tables: the case of glycine thermochemistry	28
Discovery of highly anisotropic dielectric crystals with equivariant graph neural networks	28
Detection limits of calcium by EELS, TEM-EDX and X-ray absorption spectroscopy for biomineralization studies	27
Stability and structure of the aqueous LiTFSI–LiCl interface	27
Accurate and interpretable representation of correlated electronic structure via Tensor Product Selected CI	27
Structural modifications to platinum(ii) pincer complexes resulting in changes in their vapochromic and solvatochromic properties	27
Interfaces at the nano scale: general discussion	27
Interplay of structural and dynamical heterogeneity in the nucleation mechanism in nickel	27
Spiers Memorial Lecture: Shielding the active site: a streptavidin superoxide-dismutase chimera as a host protein for asymmetric transfer hydrogenation	26
Inclusion of multiple cycling of potential in the deep neural network classification of voltammetric reaction mechanisms	26

Comprehensive rear surface passivation of superstrate Sb2Se3 solar cells via post-deposition selenium annealing treatments and the application of an electron blocking laye	25
Out-of-equilibrium dynamics driven by photoinduced charge transfer in CsCoFe Prussian blue analogue nanocrystals	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	22
The mechanochemical excitation of crystalline LiN3	22
Electrochemical characterization of individual oil micro-droplets by high-frequency nanocapacitor array imaging	22
Front cover	21
Contents list	21
Stochastic and low-scaling techniques/extended systems: general discussion	21
Rapidly convergent quantum Monte Carlo using a Chebyshev projector	20
Materials design and bonding: general discussion	20
Oxidative dehalogenation of halophenols by high-valent nonheme iron(iv)-oxo intermediates	20
Uncovering the role of non-covalent interactions in solid-state photoswitches by non-spherical structure refinements with NoSpherA2	20
Novel chalcogenides, pnictides and defect-tolerant semiconductors: general discussion	20
Bimolecular collision outcomes on multidimensional potential energy surfaces: infrared spectroscopy and activation of NO–alkane collision complexes	20
Spiers Memorial Lecture: From cold to hot, the structure and structural dynamics of dense ionic fluids	20
Direct observation by high resolution transmission electron microscopy of gold(iii) particle transformation during aging reduction reaction	20
Exploring the sensitivities of experimental techniques to various types of membrane asymmetry using atomistic simulations	20
Inelastic scattering of NO(A2Σ+) + CO2: rotation–rotation pair-correlated differential cross sections	20
The formation of a lithium–iridium complex hydride toward ammonia synthesis	20
Correction: Nucleation in sessile saline microdroplets: induction time measurement via deliquescence–recrystallization cycling	19
Intermediate-spin iron(iv)-oxido species with record reactivity	19
Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning	19
Degradation of PET microplastic particles to monomers in human serum by PETase	19
Piezoelectric harvesting of mechanical energy for redox chemistry	19
Knowledge distillation of neural network potential for molecular crystals	19
List of participants	18
Front cover	18
Contents list	18
The unexpected fast polymerization during the synthesis of a glycolated polythiophene	17
In situ measurements of gas–particle partitioning of organic compounds in Fairbanks	17
Transient IR spectroscopy of optically centrifuged CO2 (R186–R282) and collision dynamics for the J = 244–282 states	17
Formation sequence of solid electrolyte interphases and impacts on lithium deposition and dissolution on copper: an in situ atomic force microscopic study	16
On the mechanism of calcium carbonate polymorph selection via confinement	16
Dynamics over a Cu–graphite electrode during the gas-phase CO2 reduction investigated by APXPS	16
Feasibility of achieving two-electron K–O2 batteries	16
Tuning the degree of CO2 activation by carbon doping Cun− (n = 3–10) clusters: an IR spectroscopic study	16
Experimental, theoretical, and astrochemical modelling investigation of the gas-phase reaction between the amidogen radical (NH2) and acetaldehyde (CH3CHO) at low temperatures	16
Metal anodes and protected interfaces: general discussion	15
Electron-induced dissociation dynamics studied using covariance-map imaging	15
Tailored carbon dioxide capacity in carboxylate-based ionic liquids	15
Fingerprinting fragments of fragile interstellar molecules: dissociation chemistry of pyridine and benzonitrile revealed by infrared spectroscopy and theory	15
Radiative cooling in silver and palladium doped gold clusters	15
Theory of out of equilibrium light-induced phenomena: general discussion	15
Concluding remarks: emerging inorganic materials in thin-film photovoltaics	15
Evaluation of performance metrics for high energy density rechargeable lithium–oxygen batteries	15
Characterization of Pt-doping effects on nanoparticle emission: a theoretical look at Au24Pt(SH)18 and Au24Pt(SC3H7)18	15
Novel perturbative and variational methods for stronger correlations: general discussion	15
Discovering trends in big data: general discussion	15
Dispersions of magnetic nanoparticles in water/ionic liquid mixtures	15

Reducing undesired solubility of squarephaneic tetraimide for use as an organic battery electrode material	15
Polymeric integration of structure-switching aptamers on transistors for histamine sensing	14
Melting point matters: designing lipid nanocarriers for improved T cell activation	14
Manipulate – techniques to manipulate the surroundings of a synthetic catalyst to control activity and selectivity: general discussion	14
List of participants	14
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	14
Cryomicroscopy in situ: what is the smallest molecule that can be directly identified without labels in a cell?	14
Spiers Memorial Lecture: Old but new organic electrosynthesis: history and recent remarkable developments	14
Diluted PEDOT:PSS for high-performance organic light-emitting devices with thermally activated delayed fluorescence emitters	14
Template assisted lithium superoxide growth for lithium–oxygen batteries	14
Poster list	14
State of the art energy conversion at the nanointerface: general discussion	14
Organic neuromorphics and bioelectronics: general discussion	13
Uniform chi-squared model probabilities in NMR crystallography	13
Impacts of Arctic oil field NOx emissions on downwind bromine chemistry: insights from 5 years of MAX-DOAS observations	13
New horizons in nanoelectrochemistry: concluding remarks	13
Concluding remarks: Directing and controlling materials and molecules	13
Measure – understanding of structural and electronic changes occurring within the relevant timescale of catalytic systems: general discussion	13
Master equation modelling of non-equilibrium chemistry in stellar outflows	13
Iontronics under confinement: general discussion	13
Alternative routes to NH3 and its application: general discussion	13
Plasma membrane asymmetry and lipid homeostasis: general discussion	13
Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange–correlation functionals	12
Accelerating research on novel photovoltaic materials	12
Poster list	12
Mechanochemical synthesis of non-stoichiometric copper sulfide Cu1.8S applicable as a photocatalyst and antibacterial agent and synthesis scalability verification	12
Seeing nanoscale electrocatalytic reactions at individual MoS2 particles under an optical microscope: probing sub-mM oxygen reduction reaction	12
Dynamics of carbene formation in the reaction of methane with the tantalum cation in the gas phase	12
Sustainable ammonia synthesis through electrochemical dinitrogen activation using an Ag2VO2PO4 catalyst	12
List of participants	12
Concluding remarks for Faraday Discussion on Water at Interfaces	12
Revisiting the driving force inducing phase separation in PEG–phosphate aqueous biphasic systems	12
Dissolved LiO2 or adsorbed LiO2? The reactive superoxide during discharging process in lithium–oxygen batteries	12
Scattering resonances in the rotational excitation of HDO by Ne and normal-H2: theory and experiment	12
Back cover	12
Understanding dynamics and mechanisms: general discussion	12
Spiers Memorial Lecture: New directions in molecular scattering	12
New insights into non-contact reflectance IR mapping of teeth	12
Lipid–GPCR interactions in an asymmetric plasma membrane model	11
Kinetics and basic understanding: general discussion	11
The limit of macroscopic homogeneous ice nucleation at the nanoscale	11
Back cover	11
Dynamics of collisions and uptake of alcohol molecules with hydrated nitric acid clusters	11
Poster list	11
A post-deposition annealing approach for organic residue control in TiO2 and its impact on Sb2Se3/TiO2 device performance	11
Mechanism of ammonia synthesis on Fe3Mo3N	11
Poster list	11
Studying the impact of the pre-exponential factor on templated nucleation	11
Single-molecule electrochemical imaging of ‘split waves’ in the electrocatalytic (EC′) mechanism	11
Advances in synthesis: general discussion	11
A screening of results on the decay length in concentrated electrolytes	11
Interplay between interdiffusion and shape transformations in nanoalloys evolving from core–shell to intermixed structures	11
Back cover	11
Micron-sized biogenic and synthetic hollow mineral spheres occlude additives within single crystals	11
Scattering at condensed-phase surfaces: general discussion	11
Oxidation and de-alloying of PtMn particle models: a computational investigation	10
Dielectric-free electrowetting on graphene	10
A systematic mechanistic survey on the reactions between OH radical and CH3OH on ice	10
Nanopore-based measurement of the interaction of P450cam monooxygenase and putidaredoxin at the single-molecule level	10
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	10
Preface	10
Structure and dynamics of asymmetric membranes: general discussion	10
Unified quantum theory of electrochemical kinetics by coupled ion–electron transfer	10
The impact of the Himalayan aerosol factory: results from high resolution numerical modelling of pure biogenic nucleation over the Himalayan valleys	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
Mechanochemical solid-state vinyl polymerization with anionic initiator	10
Soft matter–water interface: general discussion	10
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies	10
Real-time visualisation of ion exchange in molecularly confined spaces where electric double layers overlap	10
Challenges with relativistic GW calculations in solids and molecules	10
Poster list	9
Combined 7Li NMR, density functional theory and operando synchrotron X-ray powder diffraction to investigate a structural evolution of cathode material LiFeV2O7	9
Influence of anisotropy on heterogeneous nucleation of gold nanorod assemblies	9
Streamers feeding the SVS13-A protobinary system: astrochemistry reveals accretion shocks?	9
Poster list	9
Crystal nucleation in biominerals: general discussion	9
Electrochemically probing exciton transport in monolayers of two-dimensional semiconductors	9
Effect of depth of discharge (DOD) on cycling in situ formed Li anodes	9
High-throughput calculations and machine learning modeling of 17O NMR in non-magnetic oxides	9

Boosting the activity of Mizoroki–Heck cross-coupling reactions with a supramolecular palladium catalyst favouring remote Zn⋯pyridine interactions	9
Scanning electrochemical probe microscopy: general discussion	9
Concluding remarks: Dense ionic fluids: because sometimes, more is more	9
List of participants	9
Spiers Memorial Lecture: New horizons in nanoelectrochemistry	9
Barium hydride activates Ni for ammonia synthesis catalysis	9
Investigating the effect of fusion partners on the enzymatic activity and thermodynamic stability of poly(ethylene terephthalate) degrading enzymes	9
O2 reduction by iron porphyrins with electron withdrawing groups: to scale or not to scale	9
Nano-confined electrochemical reaction studied by electrochemical surface forces apparatus	9
The diverse chemistry of protoplanetary disks as revealed by JWST	9
The essential synergy of MD simulation and NMR in understanding amorphous drug forms	9
The influence of higher order geometric terms on the asymmetry and dynamics of membranes	9
Electrochemical nitrogen reduction reaction over gallium – a computational and experimental study	9
Oyster larval biomineralisation – insights from electron backscatter diffraction	9
Fine-tuning non-covalent interactions between hybrid metal-oxo clusters and proteins	9
Probing the influence of substrate binding on photocatalytic dehalogenation with a heteroleptic supramolecular [M4La2Lb2] square containing PDI p	9
Multicomponent supramolecular hydrogels composed of cationic phenylalanine derivatives and anionic amino acids	8
Quench–drive spectroscopy of cuprates	8
Imaging the orientation of hydroxyapatite crystallites across full mouse femora	8
Spiers Memorial Lecture: Challenges and prospects in organic photonics and electronics	8
Ten crucial unknowns in atmospheric chemistry in the cold	8
Revealing the diverse electrochemistry of nanoparticles with scanning electrochemical cell microscopy	8
Characterization of buried interfaces using Ga Kα hard X-ray photoelectron spectroscopy (HAXPES)	8
Customising the plunge-freezing workflow for challenging conditions	8
Self-sufficient metal–air battery systems enabled by solid-ion conductive interphases	8
Crossed molecular beam experiments and theoretical simulations on the multichannel reaction of toluene with atomic oxygen	8
Disentangling physics and chemistry in AGB outflows: revealing degeneracies when adding complexity	8
Contents list	8
Optoelectronic conversion and polarization hysteresis in organic MISM and MISIM devices with DA-type single-component molecules	8
Preface	8
Possible embryos and precursors of crystalline nuclei of calcium carbonate observed by liquid-cell transmission electron microscopy	8
Operando detection and suppression of spurious singlet oxygen in Li–O2 batteries	8
Effect of [Na+]/[Li+] concentration ratios in brines on lithium carbonate production through membrane electrolysis	8
Contents list	8
Towards controlling activity of a peptide asparaginyl ligase (PAL) by lumazine synthetase compartmentalization	8
List of participants	8
Large property models: a new generative machine-learning formulation for molecules	8
Spiers Memorial Lecture: Next generation chalcogenide-based absorbers for thin-film solar cells	8
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method	8
Improved computational modeling of the kinetics of the acetylperoxy + HO2 reaction	8
Stabilization of lithium metal in concentrated electrolytes: effects of electrode potential and solid electrolyte interphase formation	8
Ultrathin wide band gap kesterites	8
Uptake of ammonia by ice surfaces at atmospheric temperatures	8
Solvent-mediated isotope effects strongly influence the early stages of calcium carbonate formation: exploring D2O vs. H2O in a combined computational and experimental app	8
Impact of the terahertz and optical pump penetration depths on generated strain waves temporal profiles in a V2O3 thin film	8
Reaction interferometry with ultracold molecules	8
List of participants	8
Sample preparation in single particle cryo-EM: general discussion	8
Mapping inorganic crystal chemical space	8
Contents list	8
A comprehensive characterisation of natural aerosol sources in the high Arctic during the onset of sea ice melt	8
Concluding remarks: Atmospheric chemistry in cold environments	8
Statistical theory for the reaction N + OH → NO + H: thermal low-temperature rate constants	8
Near-infrared responsive three-component supramolecular hydrogels of peptide, agarose and upconversion nanoparticles	8
Morphology, dynamic disorder, and charge transport in an indoloindole-based hole-transporting material from a multi-level theoretical approach	7
The kesterite–stannite structural transition as a way to avoid Cu/Zn disorder in kesterites: the exemplary case of the Cu2(Zn,Mn)SnSe4	7
Oxidation by ozone of linoleic acid monolayers at the air–water interface in multi-component films at 21 °C and 3 °C	7
Introducing electron correlation in solid-state calculations for superconducting states	7
Syntheses and investigation of metal complexes with macrocyclic polythioether ligands	7
Silica biomineralization in plants alters the structure of lignin	7
Preferential destruction of NH2-bearing complex interstellar molecules via gas-phase proton-transfer reactions	7
Structural evolution under physical and chemical stimuli of metastable Au–Fe nanoalloys obtained by laser ablation in liquid	7
Luminescence mechanism analysis of a TADF molecule showing peculiar thermal behavior	7
Contents list	7
Manipulation of amorphous precursors to enhance zeolite nucleation	7
An organic transistor for detecting the oxidation of an organic sulfur compound at a solid–liquid interface and its chemical sensing applications	7
Artificial, biomimetic and hybrid enzymes: general discussion	7
Fusion of asymmetric membranes: the emergence of a preferred direction	7
Cleavage of an aromatic ring and radical migration	7
Successes and challenges in multiscale modelling of artificial metalloenzymes: the case study of POP-Rh2cyclopropanase	7
Deep eutectic solvents on a tightrope: balancing the entropy and enthalpy of mixing	7
Doped metal clusters as bimetallic AuCo nanocatalysts: insights into structural dynamics and correlation with catalytic activity byin situspectroscopy	7
Six-dimensional quantum dynamics of an Eley–Rideal reaction between gaseous and adsorbed hydrogen atoms on Cu(111)	7
Multicomponent systems: general discussion	7
Front cover	7
Elucidating the mechanical properties of asymmetric membranes by direct derivation of their energetics	7
In situ methods: discoveries and challenges: general discussion	7
Designing mixed-metal electrocatalyst systems for photoelectrochemical dinitrogen activation	7
New directions in the analysis of buried interfaces for device technology by hard X-ray photoemission	7
Computationally driven design of an artificial metalloenzyme using supramolecular anchoring strategies of iridium complexes to alcohol dehydrogenase	7
Off-stoichiometry in I–III–VI2 chalcopyrite absorbers: a comparative analysis of structures and stabilities	7
Modeling attainment in Fairbanks, Alaska, for the wintertime PM2.5 24-hour non-attainment area using the CMAQ (community multi-scale air quality) model	7
Linear ether-based highly concentrated electrolytes for Li–sulfur batteries	7
Surfactant-like peptide gels are based on cross-β amyloid fibrils	7
The interplay between snow and polluted air masses in cold urban environments	7
Back cover	7
Force and stress calculations with a neural-network wave function for solids	7
Phytantriol and monoolein in aqueous deep eutectic solvent and protic ionic liquid solutions	6
Front cover	6
Singlet fission is incoherent in pristine orthorhombic single crystals of rubrene: no evidence of triplet-pair emission	6
Unveiling the structure of protein-based hydrogels by overcoming cryo-SEM sample preparation challenges	6
Systems nanoelectrochemistry from single entity to ensemble: general discussion	6
Utilisation and valorisation of distillery whisky waste streams via biomass electrolysis: electrosynthesis of hydrogen	6
In situ study of the evolution of NiFe nanocatalysts in reductive and oxidative environments upon thermal treatments	6
Catalytic reduction of dinitrogen to ammonia using molybdenum porphyrin complexes	6