(Bi)carbonate Precipitation and Gas Diffusion Electrode Stability Coexist during Pulsed Electrochemical CO₂ Reduction

A Hazard-Based Approach Enables the Efficient Identification of Chemicals of Concern in Plastics

A Holistic Data-Driven Approach to Synthesis Predictions of Colloidal Nanocrystal Shapes

Accessing carbon, boron and germanium spiro stereocentres in a unified catalytic enantioselective approach

Active Sites under Electronic Effect Are More Sensitive to Microenvironment in CO₂ Electroreduction

Additive-Enhanced PAX Polyesters for Industrial Processing and Increased Longevity

Aldehyde-Stabilization Strategies for Building Biobased Consumer Products around Intact lignocellulosic Structures

Artificial Metalloenzymes with Two Catalytic Cofactors for Tandem Abiotic Transformations

Assessing decarbonization strategies and industrial symbiosis in the chemical and waste‐to‐energy sector

Best practices for multi-fidelity Bayesian optimization in materials and molecular research

Bio‐Inspired Self‐Assembly of Enzyme‐Micelle Systems for Semi‐Artificial Photosynthesis

Carbamate-bond breaking on bulk oxides realizes highly efficient polyurethane depolymerization

Composing Unbalanced Flows for Flexible Docking and Relaxation

Computational analysis reveals temperature-induced stabilization of FAST-PETase

Computational tools for the prediction of site- and regioselectivity of organic reactions

Controlling selectivity in the chemical looping oxidative dehydrogenation of propane through interface engineering

Coordination environments of Pt single-atom catalysts from NMR signatures

DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe2 surface

Descriptors of InZrO_x vs ZnZrO_x Catalysts for CO₂ Hydrogenation to Methanol

Droplet‐Based EPR Spectroscopy for Real‐Time Monitoring of Liquid‐Phase Catalytic Reactions

Enantioselective Cobalt(III)-Catalyzed [4 + 1] Annulation of Benzamides: Cyclopropenes as One-Carbon Synthons

Enantioselective acyl-trifluoromethylation of olefins by bulky thiazolium carbene catalysis

Engineering of MoSe₂ and WSe₂ Monolayers and Heterostructures by DFT-Molecular Dynamics Simulations

From Spectra to Structure: AI-Powered ³¹P NMR Interpretation

GDE Stability in CO₂ Electroreduction to Formate: The Role of Ionomer Type and Loading

Glucuronoyl esterases improve cellulose hydrolysis by lignocellulose degrading enzymes and enhance lignin extraction

HMF electrooxidation on robust nickel-foam catalysts: effect of pH on electrolysis performance

Harnessing Non-Thermal External Stimuli for Polymer Recycling

Harnessing Synergies between Combinatorial Microfluidics and Machine Learning for Chemistry, Biology, and Fluidic Design

Influence of Hydrogen and Oxygen Impurities on Platinum-Catalyzed Acetylene Hydrochlorination

Integer linear programming for unsupervised training set selection in molecular machine learning

Integrating the Reverse Boudouard Reaction for a More Efficient Green Methanol Synthesis from CO₂ and Renewable Energy

Ligand Design Enables the Palladium-Catalyzed Intermolecular Carbochlorocarbonylation of Alkynes and Cyclopentenone Formation

Ligand Influence on the Performance of Cesium Lead Bromide Perovskite Quantum Dots in Photocatalytic C(sp³)–H Bromination Reactions

Ligand-Induced Activation of Single-Atom Palladium Heterogeneous Catalysts for Cross-Coupling Reactions

Low temperature thermal RAFT depolymerization: the effect of Z-group substituents on molecular weight control and yield

Low‐Temperature Depolymerization of Polymethacrylamides

Machine learning-supported solvent design for lignin-first biorefineries and lignin upgrading

Mapping the chemical complexity of plastics

Modelling the chronopotentiometric response of constant current hydrogen evolution from dilute solutions of strong acids

Multilayered molybdenum carbonitride MXene: Reductive defunctionalization, thermal stability, and catalysis of ammonia synthesis and decomposition

NMR Signatures of Transition-Metal Nuclei: From Local Environments and Electronic Structures to Reactivity Descriptors in Molecular and Heterogeneous Catalysis

Negative chemical data boosts language models in reaction outcome prediction

Onboard Carbon Capture for Circular Marine Fuels

Overcoming copper stability challenges in CO₂ electrolysis

Photocatalyzed Azidofunctionalization of Alkenes via Radical‐Polar Crossover

Porous Organic Polymers Incorporating Shape‐Persistent Cyclobenzoin Macrocycles for Organic Solvent Separation

Predicting Reactivity with Machine Learning

Provable Maximum Entropy Manifold Exploration via Diffusion Models

Real options analysis of decarbonization investments in the chemical industry

Rekindling the use of acetylene as a chemical building block

Repurposing haemoproteins for asymmetric metal-catalysed H atom transfer

Rising greenhouse gas emissions embodied in the global bioeconomy supply chain

SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data

Setting new benchmarks in AI-driven infrared structure elucidation

Structural Dynamics Behind the Formation of α′-Ni₃Ga Alloy Nanoparticles from a Ni–Ga Phyllosilicate Dispersed on Silica Using X-ray Probes

Structure Prediction and Computational Protein Design for Efficient Biocatalysts and Bioactive Proteins

Sustainability and efficiency assessment of routes for long-term energy storage in chemicals

Temperature-Dependent ²⁰⁷Pb Nuclear Magnetic Resonance Spectroscopy: A Spectroscopic Probe for the Local Electronic Structure of Lead Halide Perovskites

The Azidofunctionalization of Alkenes

The role of metal nanostructure in ceria-supported catalysts for ammonia oxidation to nitrous oxide

Towards Scalable Electroenzymatic Hydrogen Production with [FeFe]‐Hydrogenase

Tracking life and death of carbon nitride supports in platinum-catalyzed vinyl chloride synthesis

Understanding the language of molecules: predicting pure component parameters for the PC-SAFT equation of state from SMILES

Unveiling the Roles of Pt and CeO₂ during Solvent-Free Amide Hydrogenation Utilizing Operando Photoelectron Photoionization Coincidence Spectroscopy

Visible light–triggered depolymerization of commercial polymethacrylates

What Can be Learned From the Electrostatic Environments Within Nitrogenase Enzymes?

3DReact: Geometric deep learning for chemical reactions

¹⁰⁹Ag NMR chemical shift as a descriptor for Brønsted acidity from molecules to materials

A Halted Photodeposition Technique Controls Co‐Catalyst Loading and Morphology on Organic Semiconductor Nanoparticles for Solar H₂ Production

A Ni(0) methyl complex based on a bimetallic Ni–Ga framework

A generalized model for estimating adsorption energies of single atoms on doped carbon materials

A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target

A human-machine interface for automatic exploration of chemical reaction networks

A metadynamics study of water oxidation reactions at (001)-WO3/liquid-water interface

A solution for 4-propylguaiacol hydrodeoxygenation without ring saturation

Accelerated chemical science with AI

Active learning streamlines development of high performance catalysts for higher alcohol synthesis

An artificial nickel chlorinase based on the biotin–streptavidin technology

An evolved artificial radical cyclase enables the construction of bicyclic terpenoid scaffolds via an H-atom transfer pathway

Artificial metalloenzyme‐catalyzed enantioselective carboamination of alkenes

Arylative ring expansion of 3‐vinylazetidin‐3‐ols and 3‐vinyloxetan‐3‐ols to dihydrofurans by dual palladium and acid catalysis

Atom-by-atom design of Cu/ZrOx clusters on MgO for CO₂ hydrogenation using liquid-phase atomic layer deposition

Augmented memory: Sample-efficient generative molecular design with reinforcement learning

Augmenting large language models with chemistry tools

Automated prediction of ground state spin for transition metal complexes

Balancing computational chemistry's potential with its environmental impact

Bayesian optimisation for additive screening and yield improvements – beyond one-hot encoding

Beam enumeration: Probabilistic explainability for sample efficient self-conditioned molecular design

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Benzylic C(sp³)−H azidation: Copper vs iron catalysis

Biodiversity impacts of recent land-use change driven by increases in agri-food imports

CMD + V for chemistry: Image to chemical structure conversion directly done in the clipboard

CO cofeeding affects product distribution in CH₃Cl coupling over ZSM‐5 zeolite: Pressure twists the plot

Carbon–carbon bond cleavage for a lignin refinery

Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis

Chemoselective Pd-Based Dyotropic Rearrangement: Fluorocyclization and Regioselective Wacker Reaction of Homoallylic Amides

Chemoselectivity in Pd-Based Dyotropic Rearrangement: Development and Application in Total Synthesis of Pheromones

Circularity assessment in a chemical company. Evaluation of mass-based vs. impact-based circularity

Colloidal atomic layer deposition on nanocrystals using ligand-modified precursors

Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes

Computational prediction of complex cationic rearrangement outcomes

Contrasting views of the electric double layer in electrochemical CO₂ reduction: Continuum models vs molecular dynamics

Cost-informed Bayesian reaction optimization

Cross‐Coupling of Mo‐ and V‐Nitrogenases Permits Protein‐Mediated Protection from Oxygen Deactivation

Current developments in operando electron paramagnetic resonance spectroscopy

Cyclopentadienone iron complex-catalyzed hydrogenation of ketones: The influence of the charge-tag on catalytic performance

Defective zirconia promotes monometallic iron catalysts for higher alcohol synthesis

Design of technical ZnO/ZrO₂ catalysts for CO₂ hydrogenation to green methanol

Development of Lab-Scale Continuous Stirred-Tank Reactor as Flow Process Tool for Oxidation Reactions Using Molecular Oxygen

Directed Evolution of an Artificial Hydroxylase Based on a Thermostable Human Carbonic Anhydrase Protein

Disentangling the Pitfalls of Rotating Disk Electrode-Based OER Stability Assessment: Bubble Blockage or Substrate Passivation?

Droplet‐based microfluidics reveals insights into cross‐coupling mechanisms over single‐atom heterogeneous catalysts

Editing tetrasubstituted carbon: Dual C–O bond functionalization of tertiary alcohols enabled by palladium-based dyotropic rearrangement

Effective engineering of a ketoreductase for the biocatalytic synthesis of an ipatasertib precursor

Electron paramagnetic resonance spectroscopy for the analysis of single-atom catalysts

Electron-transferring metalloenzymes and their potential biotechnological applications

Electronic Properties of Single-Atom Metal Catalysts Supported on Nitrogen-Doped Carbon

Electrostatic [FeFe]-hydrogenase–carbon nitride assemblies for efficient solar hydrogen production

Embracing data science in catalysis research

Enamine Synthesis via Regiocontrolled 6‐endo‐dig and 5‐exo‐dig Tethered Carboamination of Propargylic Alcohols

Enantiospecific Synthesis of Planar Chiral Rhodium and Iridium Cyclopentadienyl Complexes: Enabling Streamlined and Computer-Guided Access to Highly Selective Catalysts for Asymmetric C–H Functionalizations

Engineering frustrated Lewis pair active sites in porous organic scaffolds for catalytic CO₂ hydrogenation

Enhanced deep-learning model for carbon footprints of chemicals

Enhanced sequence-activity mapping and evolution of artificial metalloenzymes by active learning

Enriching productive mutational paths accelerates enzyme evolution

Environmental Benefits of Circular Ethylene Production from Polymer Waste

Excelzyme: A Swiss university-industry collaboration for accelerated biocatalyst development

From organic fragments to photoswitchable catalysts: The OFF–ON structural repository for transferable kernel-based potentials

Fuelling the digital chemistry revolution with language models

GAUCHE: A library for Gaussian processes in chemistry

Graphene electrode for studying CO₂ electroreduction nanocatalysts under realistic conditions in microcells

Growing strings in a chemical reaction space for searching retrosynthesis pathways

Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks

Heuristics and uncertainty quantification in rational and inverse compound and catalyst design

Hybrid oxide coatings generate stable Cu catalysts for CO₂ electroreduction

ICP–MS Assisted EDX Tomography: A Robust Method for Studying Electrolyte Penetration Phenomena in Gas Diffusion Electrodes Applied to CO₂ Electrolysis

Increasing Precursor Reactivity Enables Continuous Tunability of Copper Nanocrystals from Single-Crystalline to Twinned and Stacking Fault-Lined

Increasing the Recycling of PVC Flooring Requires Phthalate Removal for Ensuring Consumers’ Safety: A Cross-Checked Substance Flow Analysis of Plasticizers for Switzerland

Integrating climate policies in the sustainability analysis of green chemicals

Integrating emerging technologies deployed at scale within prospective life cycle assessments

Integrating genetic algorithms and language models for enhanced enzyme design

Inverse Design of Singlet‐Fission Materials with Uncertainty‐Controlled Genetic Optimization

Is lithium from geothermal brines the sustainable solution for Li-ion batteries?

Language models can identify enzymatic binding sites in protein sequences

Legacy and emerging plasticizers and stabilizers in PVC floorings and implications for recycling

Leveraging infrared spectroscopy for automated structure elucidation

Leveraging large language models for predictive chemistry

LitChemPlast: An Open Database of Chemicals Measured in Plastics

Low-nuclearity CuZn ensembles on ZnZrO_x catalyze methanol synthesis from CO₂

Machine Learning Interatomic Potentials for Heterogeneous Catalysis

Machine learning-aided generative molecular design

Magnetic resonance velocimetry of particle hydrodynamics in a three-dimensional draft tube spout-fluid bed

Material Engineering Solutions toward Selective Redox Catalysts for Chemical-Looping-Based Olefin Production Schemes: A Review

Mechanochemically-derived iron atoms on defective boron nitride for stable propylene production

Merging the Reactivity of (Pseudo)cyclic Hypervalent Iodine Reagents and Carbenes or Carbenoids

Mesoporous Electrodes Enhance the Electrocatalytic Performance of [FeFe]‐Hydrogenase

Microkinetic molecular volcano plots for enhanced catalyst selectivity and activity predictions

Mn-promoted MoS₂ catalysts for CO₂ hydrogenation: enhanced methanol selectivity due to MoS₂/MnO_x interfaces

Molecular hypergraph neural networks

Nanoscale chemical reaction exploration with a quantum magnifying glass

Nature’s Toolbox for the Hydrolysis of Lactams and Cyclic Imides

Observation of Three-Photon Cascaded Emission from Triexcitons in Giant CsPbBr₃ Quantum Dots at Room Temperature

One-tenth of the EU’s sustainable biomethane coupled with carbon capture and storage can enable net-zero ammonia production

Operando observation of (bi)carbonate precipitation during electrochemical CO₂ reduction in strongly acidic electrolytes

Overcoming the pitfalls of computing reaction selectivity from ensembles of transition states

PULPO: A framework for efficient integration of life cycle inventory models into life cycle product optimization

Parallel experiments in electrochemical CO₂ reduction enabled by standardized analytics

Performance polyamides built on a sustainable carbohydrate core

Practical electrochemical hydrogenation of nitriles at the nickel foam cathode

Probing surface transformations of lanthanum nickelate electrocatalysts during oxygen evolution reaction

Quantification of native lignin structural features with gel‐phase 2D‐HSQC₀ reveals lignin structural changes during extraction

Quasi-operando transmission electron microscopy diagnostics for electrocatalytic processes in liquids

Quaternary Carbon Editing Enabled by Sequential Palladium Migration

RAFT polymerization of renewable monomers with dithiobenzoates: Effect of Z-group substituents and reaction conditions

Rate-determining step for electrochemical reduction of carbon dioxide into carbon monoxide at silver electrodes

Reaction-agnostic featurization of bidentate ligands for Bayesian ridge regression of enantioselectivity

Reactivity and Mechanism of Recoverable Pd₁@C₃N₄ Single-Atom Catalyst in Buchwald–Hartwig Aminations

Reactivity switch of platinum with gallium: From reverse water gas shift to methanol synthesis

Region-Specific Sourcing of Lignocellulose Residues as Renewable Feedstocks for a Net-Zero Chemical Industry

Repurposing myoglobin into an abiological asymmetric ketoreductase

Reversible transformation of sub-nanometer Ga-based clusters to isolated ^[4]Ga_(4Si) sites creates active centers for propane dehydrogenation

SCINE—Software for chemical interaction networks

SOMOphilic alkyne vs radical-polar crossover approaches: The full story of the azido-alkynylation of alkenes

Self‐standing metal foam catalysts for cathodic electro‐organic synthesis

Solid-state ¹⁸³W NMR spectroscopy as a high-resolution probe of polyoxotungstate structures and dynamics

Solution-based Cu⁺ transient species mediate the reconstruction of copper electrocatalysts for CO₂ reduction

Standardizing chemical compounds with language models

Structural comparison of (hyper‐)thermophilic nitrogenase reductases from three marine Methanococcales

Structure and role of a Ga-promoter in Ni-based catalysts for the selective hydrogenation of CO₂ to methanol

Surface Coordination Chemistry of Graphitic Carbon Nitride from Ag Molecular Probes

Sustainable One-Pot Production and Scale-Up of the New Platform Chemical Diformylxylose (DFX) from Agricultural Biomass

Synthesis of High‐Surface‐Area Alumina using Carbon Templating and Liquid Phase Atomic Layer Deposition

Tandem catalysis enables chlorine-containing waste as chlorination reagents

Technology readiness and emerging prospects of coupled catalytic reactions for sustainable chemical value chains

The environmental sustainability of digital content consumption

The future of chemical sciences is sustainable

The impact of oxygen surface coverage and carbidic carbon on the activity and selectivity of two-dimensional molybdenum carbide (2D-Mo₂C) in Fischer–Tropsch synthesis

The need to integrate mass- and energy-based metrics with life cycle impacts for sustainable chemicals manufacture

The role of chemical and solvent-based recycling within a sustainable circular economy for plastics

Tracking coordination environment and reaction intermediates in homogeneous and heterogeneous epoxidation catalysts via Ti L_2,3-edge near-edge X-ray absorption fine structures

Transcending scales in catalysis for sustainable development

Transition Constrained Bayesian Optimization via Markov Decision Processes

Uncovering atomic-scale dynamics in solid catalysts via X-ray-based methods

Understanding and Controlling Reactivity Patterns of Pd₁@C₃N₄-Catalyzed Suzuki–Miyaura Couplings

Water structure in the first layers on TiO₂: A key factor for boosting solar-driven water-splitting performances

X-ray spectroscopy at the SuperXAS and Debye beamlines: From in situ to operando

Xylose Acetals ‐ a New Class of Sustainable Solvents and Their Application in Enzymatic Polycondensation

ZrO₂-Promoted Cu-Co, Cu-Fe and Co-Fe Catalysts for Higher Alcohol Synthesis

A customized Bayesian algorithm to optimize enzyme-catalyzed reactions

A general and robust Ni-based nanocatalyst for selective hydrogenation reactions at low temperature and pressure

Absolute environmental sustainability assessment of renewable dimethyl ether fuelled heavy-duty trucks

Absolute sustainability assessment of flue gas valorization to ammonia and synthetic natural gas

Accelerating reaction network explorations with automated reaction template extraction and application

Activation in the rate of oxygen release of Sr_0.8Ca_0.2FeO_3−δ through removal of secondary surface species with thermal treatment in a CO₂-free atmosphere

Active exploration via experiment design in Markov chains

Acyl-ethynylbenziodoxolone (acyl-EBX): Access to ketene dithioarylacetals

Advances in heterogeneous single-cluster catalysis

Advances in noncanonical amino acid incorporation for enzyme engineering applications

Aiming for more sustainable cross-coupling chemistry by employing single-atom catalysis on scale

Aligned diffusion Schrödinger bridges

Altering oxygen binding by redox-inactive metal substitution to control catalytic activity: oxygen reduction on manganese oxide nanoparticles as a model system

An artificial [Fe₄S₄]-containing metalloenzyme for the reduction of CO₂ to hydrocarbons

Aqueous stability and redox chemistry of synthetic [Fe₄S₄] clusters

Artificial intelligence for natural product drug discovery

Artificial metalloenzyme-catalyzed enantioselective amidation via nitrene insertion in unactivated C(sp³)–H bonds

Automated multiscale simulation environment

Azido-alkynylation of alkenes through radical-polar crossover

Bayesian optimization for chemical reactions

Biomimetic tail-to-head terpene cyclizations using the resorcin[4]arene capsule catalyst

Boosting nitrate to ammonia electroconversion through hydrogen gas evolution over Cu-foam@mesh catalysts

Challenges and opportunities in engineering the electronic structure of single-atom catalysts

Chlorine-promoted copper catalysts for CO₂ electroreduction into highly reduced products

Colloidal CsPbX₃ nanocrystals with thin metal oxide gel coatings

Colloidal-ALD-grown metal oxide shells enable the synthesis of photoactive ligand/nanocrystal composite materials

Combining atomic layer deposition with surface organometallic chemistry to enhance atomic-scale interactions and improve the activity and selectivity of Cu–Zn/SiO₂ catalysts for the hydrogenation of CO₂ to methanol

Controlling the selectivity of the hydrogenolysis of polyamides catalysed by ceria-supported metal nanoparticles

Copper (I)-BOX catalyzed asymmetric 3-component reaction for the synthesis of trifluoromethylated propargylic ethers and anilines

Copper-catalyzed benzylic functionalization of lignin-derived monomers

Current strategies for industrial plastic production from non-edible biomass

Cyclopentadienone triisocyanide iron complexes: general synthesis and crystal structures of tris(2,6-dimethylphenyl isocyanide)(η⁴-tetraphenylcyclopentadienone)iron and tris(naphthalen-2-yl isocyanide)(η⁴-tetraphenylcyclopentadienone)iron acetone hemisolvate

Data-driven elucidation of flavor chemistry

Data‐driven discovery of organic electronic materials enabled by hybrid top‐down/bottom‐up design

Deciphering the structural dynamics in molten salt-promoted MgO-based CO₂ sorbents and their role in the CO₂ uptake

Design of flame-made ZnZrO_X catalysts for sustainable methanol synthesis from CO₂

Designer phospholipid capping ligands for soft metal halide nanocrystals

Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions

Direct conversion of lignin to functionalized diaryl ethers via oxidative cross-coupling

Direct electroreduction of carbonate to formate

Dual nickel/photoredox-catalyzed asymmetric carbosulfonylation of alkenes

Dual photoredox and copper catalysis: enantioselective 1,2-amidocyanation of 1,3-dienes

Economic and environmental competitiveness of ethane-based technologies for vinyl chloride synthesis

Economic and environmental performance of an integrated CO₂ refinery

Effective perspiration is essential to uphold the stability of zero-gap MEA-based cathodes used in CO₂ electrolysers

Eliminating flooding-related issues in electrochemical CO₂-to-CO converters: two lines of defense

Enabling direct photoelectrochemical H₂ production using alternative oxidation reactions on WO₃

Enantioselective total synthesis of (−)-artatrovirenol A

Energy crisis in Europe enhances the sustainability of green chemicals

Enhancing C_≥2 product selectivity in electrochemical CO₂ reduction by controlling the microstructure of gas diffusion electrodes

Enhancing diversity in language based models for single-step retrosynthesis

Environmental and economic potential of decentralised electrocatalytic ammonia synthesis powered by solar energy

Environmental sustainability assessment of hydrogen from waste polymers

Environmental sustainability assessment of large-scale hydrogen production using prospective life cycle analysis

Evidence of bifunctionality of carbons and metal atoms in catalyzed acetylene hydrochlorination

Facile functionalization of carbon electrodes for efficient electroenzymatic hydrogen production

Fast customization of chemical language models to out-of-distribution data sets

Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

From nature to industry: Harnessing enzymes for biocatalysis

Genetic algorithms for the discovery of homogeneous catalysts

Global site-specific health impacts of fossil energy, steel mills, oil refineries and cement plants

Group 10 metal allyl amidinates: A family of readily accessible and stable molecular precursors to generate supported nanoparticles

Halogenases for the synthesis of small molecules

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

High-throughput computational solvent screening for lignocellulosic biomass processing

Implications of Ga promotion and metal–oxide interface from tailored PtGa propane dehydrogenation catalysts supported on carbon

Improving enzyme fitness with machine learning

Integrated conversion of lignocellulosic biomass to bio‐based amphiphiles using a functionalization‐defunctionalization approach

Iron-catalyzed synthesis of α-azido α-amino esters via the alkylazidation of alkenes

Kinetic network modeling of the catalytic upgrading of biomass’s acetate fraction to aromatics

Language models and protocol standardization guidelines for accelerating synthesis planning in heterogeneous catalysis

Lattice-stabilized chromium atoms on ceria for N₂O synthesis

LibGENiE – A bioinformatic pipeline for the design of information-enriched enzyme libraries

Likelihood ratio confidence sets for sequential decision making

Low-valent manganese atoms stabilized on ceria for nitrous oxide synthesis

Manganese transfer hydrogenases based on the biotin‐streptavidin technology

Microalgae biofuel for a heavy-duty transport sector within planetary boundaries

Mixed‐metal ionothermal synthesis of metallophthalocyanine covalent organic frameworks for CO₂ capture and conversion

Morphology and transport characterization of catalyst layers for CO₂ reduction

NMR-based quantification of liquid products in CO₂ electroreduction on phosphate-derived nickel catalysts

Nature of GaO_x shells grown on silica by atomic layer deposition

Net-zero transition of the global chemical industry with CO₂-feedstock by 2050: feasible yet challenging

Nickel-catalyzed direct stereoselective α-allylation of ketones with non-conjugated dienes

Nickel-catalyzed enantioselective electrochemical reductive cross-coupling of aryl aziridines with alkenyl bromides

Nitrogen fixation and hydrogen evolution by sterically encumbered Mo-nitrogenase

ODEFormer: Symbolic regression of dynamical systems with transformers

Of glasses and crystals: Mitigating the deactivation of CaO-based CO₂ sorbents through calcium aluminosilicates

On the Importance of Benchmarking the Gas‐Phase Pyrolysis Reaction in the Oxidative Dehydrogenation of Propane

One-pot synthesis of functionalized bis(trifluoromethylated)benziodoxoles from iodine(i) precursors

Operando photoelectron photoion coincidence spectroscopy to detect short-lived intermediates in catalysis

Pathways to enhance electrochemical CO₂ reduction identified through direct pore-level modeling

Photoion mass-selected threshold photoelectron spectroscopy to detect reactive intermediates in catalysis: From instrumentation and examples to peculiarities and a database

Planetary boundaries assessment of deep decarbonisation options for building heating in the European Union

Porous organic polymers for selective palladium recovery and heterogeneous catalysis

Quantitative description of metal center organization and interactions in single‐atom catalysts

Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning

Reaction environment design for multigram synthesis via Sonogashira coupling over heterogeneous palladium single-atom catalysts

Reaction-induced formation of stable mononuclear Cu(I)Cl species on carbon for low-footprint vinyl chloride production

Reaction‐Induced Metal‐Metal Oxide Interactions in Pd‐In₂O₃/ZrO₂ Catalysts Drive Selective and Stable CO₂ Hydrogenation to Methanol

Reply to comment on ‘Physics-based representations for machine learning properties of chemical reactions’

Role and dynamics of transition metal carbides in methane coupling

SPT-NRTL: a physics-guided machine learning model to predict thermodynamically consistent activity coefficient

Selectivity control in palladium-catalyzed CH₂Br₂ hydrodebromination on carbon-based materials by nuclearity and support engineering

Structure of Na Species in promoted CaO-based sorbents and their effect on the rate and extent of the CO₂ uptake

Supramolecular capsule catalysis enables the exploration of terpenoid chemical space untapped by Nature

Surface charge boundary condition often misused in CO₂ reduction models

Surface chemistry dictates the enhancement of luminescence and stability of InP QDs upon c-ALD ZnO hybrid shell growth

Sustainable materials: Production methods and end-of-life strategies

Synthesis of propargyl silanes from terminal alkynes via a migratory Sonogashira reaction

The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis

The mononuclear metal-binding site of Mo-nitrogenase is not required for activity

The promotional role of Mn in CO₂ hydrogenation over Rh-based catalysts from a surface organometallic chemistry approach

The role of ionomers in the electrolyte management of zero-gap MEA-based CO₂ electrolysers: a Fumion vs. Nafion comparison

Theory-guided development of homogeneous catalysts for the reduction of CO₂ to formate, formaldehyde, and methanol derivatives

Toward in silico catalyst optimization

Towards circular plastics within planetary boundaries

Trade-offs between Sustainable Development Goals in carbon capture and utilisation

Transparent porous conductive substrates for gas-phase photoelectrochemical hydrogen production

Ultrahigh mass activity Pt entities consisting of Pt single atoms, clusters, and nanoparticles for improved hydrogen evolution reaction

Unraveling radical and oxygenate routes in the oxidative dehydrogenation of propane over boron nitride

X-ray and NMR structural data of ethynylbenziodoxolones (EBXs) reagents and their analogues

X‐Ray and NMR structural data of ethynylbenziodoxolones (EBXs) reagents and their analogues

Zwitterionic halido cyclopentadienone iron complexes and their catalytic performance in hydrogenation reactions

1,3,2-Diazaphospholene-catalyzed reductive cyclizations of organohalides

cell2mol: encoding chemistry to interpret crystallographic data

A cation concentration gradient approach to tune the selectivity and activity of CO₂ electroreduction

A collaborative journey towards the late-stage functionalization of added-value chemicals using engineered halogenases

A concise review on recent developments of machine learning for the prediction of vibrational spectra

A generalized machine learning framework to predict the space-time yield of methanol from thermocatalytic CO₂ hydrogenation

A smile is all you need: predicting limiting activity coefficients from SMILES with natural language processing

Activity-based approach for selective molecular CO₂ sensing

Advancing MXene electrocatalysts for energy conversion reactions: surface, stoichiometry, and stability

Algorithm-aided engineering of aliphatic halogenase WelO5* for the asymmetric late-stage functionalization of soraphens

An artificial metalloenzyme based on a copper heteroscorpionate enables sp³ C–H functionalization via intramolecular carbene insertion

Assessing the environmental benefit of palladium-based single-atom heterogeneous catalysts for Sonogashira coupling

Assessing the environmental potential of hydrogen from waste polyethylene

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Asymmetric cyclopropanation and epoxidation via a catalytically formed chiral auxiliary

Automated image analysis for single-atom detection in catalytic materials by transmission electron microscopy

Autonomous reaction network exploration in homogeneous and heterogeneous catalysis

Bayesian symbolic learning to build analytical correlations from rigorous process simulations: application to CO₂ capture technologies

Biocatalysed synthesis planning using data-driven learning

Catalyst: a step forward for PVC manufacture from natural gas

Catalytic synergies in bimetallic Ru-Pt single-atom catalysts via speciation control

Chemical looping partial oxidation of methane: reducing carbon deposition through alloying

Chlorination of arenes via the degradation of toxic chlorophenols

Colloidal-ALD-grown hybrid shells nucleate via a ligand–precursor complex

Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes

Controlled formation of dimers and spatially isolated atoms in bimetallic Au-Ru catalysts via carbon-host functionalization

Copper phosphonate lamella intermediates control the shape of colloidal copper nanocrystals

Cracks as efficient tools to mitigate flooding in gas diffusion electrodes used for the electrochemical reduction of carbon dioxide

Cyclopentadienone iron complex-catalyzed hydrogenation of ketones: an operando spectrometric study using pressurized sample infusion-electrospray ionization-mass spectrometry

Deciphering the structure of heterogeneous catalysts across scales using pair distribution function analysis

DeepCV: A deep learning framework for blind search of collective variables in expanded configurational space

Derivative voltammetry: a simple tool to probe reaction selectivity in photoelectrochemical cells

Designing physics-based reaction representations

Droplet-Based Microfluidics Platform for the Synthesis of Single-Atom Heterogeneous Catalysts

Economic and environmental barriers of CO₂-based Fischer–Tropsch electro-diesel

Effects of surface wettability on (001)-WO and (100)-WSe: a spin-polarized DFT-MD study

Electronic regulation of nickel single atoms by confined nickel nanoparticles for energy-efficient CO₂ electroreduction

Elucidating the transition between CO₂ physisorption and chemisorption in 1,2,4-triazolate ionic liquids at a molecular level.

Elucidation of metal local environments in single-atom catalysts based on carbon nitrides

Elucidation of radical- and oxygenate-driven paths in zeolite-catalysed conversion of methanol and methyl chloride to hydrocarbons

Enantioselective tail-to-head terpene cyclizations by optically active hexameric resorcin[4]arene capsule derivatives

Energy systems modeling and optimization for absolute environmental sustainability: current landscape and opportunities

Enzymatic and microbial electrochemistry: approaches and methods

Enzyme engineering enables inversion of substrate stereopreference of the halogenase WelO5*

Evaluation of the potential use of e-fuels in the European aviation sector: a comprehensive economic and environmental assessment including externalities

Evolving enzymatic electrochemistry with rare or unnatural amino acids

Experimental design for linear functionals in reproducing kernel Hilbert spaces

Exploring photoredox-catalyzed (re)functionalizations with core-modified benziodoxolones

Flame spray pyrolysis as a synthesis platform to assess metal promotion in In₂O₃‐catalyzed CO₂ hydrogenation

Flame-made ternary Pd-In₂O₃-ZrO₂ catalyst with enhanced oxygen vacancy generation for CO₂ hydrogenation to methanol

From ethene to propene (ETP) on tailored silica–alumina supports with isolated Ni(II) sites: uncovering the importance of surface nickel aluminate sites and the carbon-pool mechanism

From non-edible biomass to performance thermoplastics with sustainable end-of-life

Generalizing performance equations in heterogeneous catalysis from hybrid data and statistical learning

Genetic optimization of homogeneous catalysts

Grand challenges on accelerating discovery in catalysis

Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity

Highly selective oxidative dehydrogenation of ethane to ethylene via chemical looping with oxygen uncoupling through structural engineering of the oxygen carrier

Identifying descriptors for promoted rhodium-based catalysts for higher alcohol synthesis via machine learning

Importance of substrate pore size and wetting behavior in gas diffusion electrodes for CO₂ reduction

Improving the lifetime of hybrid CoPc@MWCNT catalysts for selective electrochemical CO₂-to-CO conversion

Independent SE(3)-equivariant models for end-to-end rigid protein docking

Ketenes in the induction of the methanol-to-olefins process

Long-chain hydrocarbons by CO₂ electroreduction using polarized nickel catalysts

Machine intelligence for chemical reaction space

Machine learning-assisted discovery of hidden states in expanded free energy space

Mapping active site geometry to activity in immobilized frustrated Lewis pair catalysts

Mapping catalyst-solvent interplay in competing carboamination/cyclopropanation reactions

Mechanistic classification and benchmarking of polyolefin depolymerization over silica-alumina-based catalysts

Mechanistic routes toward C₃ products in copper-catalysed CO₂ electroreduction

Metric learning for kernel ridge regression: assessment of molecular similarity

Migrative carbofluorination of saturated amides enabled by Pd-based dyotropic rearrangement

Modular synthesis of benzocyclobutenes via Pd(II)-catalyzed oxidative [2+2] annulation of arylboronic acids with alkenes

Modulating electric field distribution by alkali cations for CO₂ electroreduction in strongly acidic medium

Multi-scale representation learning on proteins

Na-β-Al₂O₃ stabilized Fe₂O₃ oxygen carriers for chemical looping water splitting: correlating structure with redox stability

Navigating within the safe operating space with carbon capture on-board

Nitrogenase loosens its belt to fix dinitrogen

Novel Ni foam catalysts for sustainable nitrate to ammonia electroreduction

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Onset and dynamics of avalanches in a rotating cylinder: From experimental data to a geometric model

Oxidase-type C-H/C-H coupling using an isoquinoline-derived organic photocatalyst

Palladium-catalyzed trans-hydroalkoxylation: counterintuitive use of an aryl iodide additive to promote C–H bond formation

Pd(II)-catalyzed aminoacetoxylation of alkenes via tether formation

Pd-catalyzed direct deoxygenative arylation of non-π-extended benzyl alcohols with boronic acids via transient formation of non-innocent isoureas

Pd-catalyzed functionalization of alkenes and alkynes using removable tethers

Performance descriptors of nanostructured metal catalysts for acetylene hydrochlorination

Photo-electrochemical conversion of CO₂ under concentrated sunlight enables combination of high reaction rate and efficiency

Photoionization reveals catalytic mechanisms

Physics-based representations for machine learning properties of chemical reactions

Planetary boundaries analysis of Fischer-Tropsch Diesel for decarbonizing heavy-duty transport

Porous organic polymers for CO₂ capture, separation and conversion

Porous polyisothiocyanurates for selective palladium recovery and heterogeneous catalysis

Post‐assembly modification of protein cages by Ubc9‐mediated lysine acylation

Prospects of MgO-based sorbents for CO₂ capture applications at high temperatures

Redispersion strategy for high-loading carbon-supported metal catalysts with controlled nuclearity

Regionalized life cycle assessment of present and future lithium production for Li-ion batteries

SELFIES and the future of molecular string representations

Shaping copper nanocatalysts to steer selectivity in the electrochemical CO₂ reduction reaction

Single-atom heterogeneous catalysts for sustainable organic synthesis

Site-specific protein ubiquitylation using an engineered, chimeric E1 activating enzyme and E2 SUMO conjugating enzyme Ubc9