High-throughput computational solvent screening for lignocellulosic biomass processing
1,3,2-Diazaphospholene-Catalyzed reductive cyclizations of Organohalides
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
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
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
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
Derivative voltammetry: A simple tool to probe reaction selectivity in photoelectrochemical cells
Effects of surface wettability on (001)-WO
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
Enzyme engineering enables inversion of substrate stereopreference of the halogenase WelO5
Evolving enzymatic electrochemistry with rare or unnatural amino acids
Flame spray pyrolysis as a synthesis platform to assess Metal promotion in in 2O3-catalyzed CO2 hydrogenation
Generalizing performance equations in heterogeneous catalysis from hybrid data and statistical learning
Genetic optimization of homogeneous catalysts
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
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
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
Nitrogenase loosens its belt to fix dinitrogen
Novel Ni foam catalysts for sustainable Nitrate to Ammonia electroreduction
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
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
Planetary boundaries analysis of Fischer-Tropsch Diesel for decarbonizing heavy-duty transport
Porous polyisothiocyanurates for selective palladium recovery and heterogeneous catalysis
Prospects of MgO-based sorbents for CO2 capture applications at high temperatures
Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning
Recovering stochastic dynamics via gaussian schrödinger bridges
Redispersion strategy for high-loading carbon-supported metal catalysts with controlled nuclearity
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
Social life cycle assessment of green methanol and benchmarking against conventional fossil methanol
Surface intermediates in In-based ZrO2-supported catalysts for hydrogenation of CO2 to methanol
Sustainable polyesters via direct functionalization of lignocellulosic sugars
Taming the radical cation intermediate enabled one-step access to structurally diverse lignans
The (not so) simple prediction of enantioselectivity a pipeline for high-fidelity computations
The next frontier of environmental unknowns: Substances of unknown or variable composition, complex reaction products, or biological materials (UVCBs)
The structural evolution of Mo2C and Mo2C/SiO2 under dry reforming of methane conditions: morphology and support effects
Tracking high-valent surface iron species in the oxygen evolution reaction on cobalt iron (oxy)hydroxides
Two-carbon ring expansion of cyclobutanols to cyclohexenones enabled by indole radical cation intermediate: Development and application to a total synthesis of uleine
Unifying views on catalyst deactivation
Visualisation and quantification of flooding phenomena in gas diffusion electrodes used for electrochemical CO2 reduction: a combined EDX/ICP-MS approach
Well-defined copper-based nanocatalysts for selective electrochemical reduction of CO2 to C2 products
Asymmetric cation-olefin monocyclization by engineered squalene-hopene cyclases
Atomic-scale structure and its impact on chemical properties of aluminum oxide layers prepared by atomic layer deposition on silica
Atomically precise control in the design of low-nuclearity supported metal catalysts
Carbon-supported bimetallic ruthenium-iridium catalysts for selective and stable hydrodebromination of dibromomethane
Chelation-assisted C-C bond activation of biphenylene by gold(I) halides
CO2 capture at medium to high temperature using solid oxide-based sorbents: fundamental aspects, mechanistic insights, and recent advances
Cobalt(III)-catalyzed diastereo- and enantioselective three-component CH functionalization
Continuous hydrogenolysis of acetal-stabilized lignin in flow
Copper nanocrystal morphology determines the viability of molecular surface functionalization in tuning electrocatalytic behavior in CO2 reduction
Cu(I)-catalyzed gem-aminoalkynylation of diazo compounds: synthesis of fluorinated propargylic amines
Deciphering metal-oxide and metal-metal interplay via surface organometallic chemistry: a case study with CO2 hydrogenation to methanol
Diaryl ether formation merging photoredox and nickel catalysis
Diformylxylose as a new polar aprotic solvent produced from renewable biomass
Direct photoexcitation of ethynylbenziodoxolones: an alternative to photocatalysis for alkynylation reactions
Diversified sampling for batched bayesian optimization with determinantal point processes
Dual valorization of lignin as a versatile and renewable matrix for enzyme immobilization and (flow) bioprocess engineering
Elucidating the facet-dependent selectivity for CO2 electroreduction to ethanol of CuAg tandem catalysts
Elucidating the structure-dependent selectivity of CuZn towards methane and ethanol in CO2 electroreduction using tailored Cu/ZnO precatalysts
Ethane-based catalytic process for vinyl chloride manufacture
Expansive quantum mechanical exploration of chemical reaction paths
Experimental data supported techno-economic assessment of the oxidative dehydrogenation of ethane through chemical looping with oxygen uncoupling
Exploiting the lability of metal halide perovskites for doping semiconductor nanocomposites
Extraction of organic chemistry grammar from unsupervised learning of chemical reactions
First steps toward sustainable circular uses of chemicals: advancing the assessment and management paradigm
Grand challenges on accelerating discovery in catalysis
Guidelines for performing lignin-first biorefining
Hybrid 0D antimony halides as air-stable luminophores for high-spatial-resolution remote thermography
Hydrogen dissociation sites on indium-based ZrO2-supported catalysts for hydrogenation of CO2 to methanol
Inferring experimental procedures from text-based representations of chemical reactions
Insights from operando and identical location (IL) techniques on the activation of electrocatalysts for the conversion of CO2: A mini-review
Learning single-cell perturbation responses using neural optimal transport
Ligand locking on quantum dot surfaces via a mild reactive surface treatment
Mapping the space of chemical reactions using attention-based neural networks
Methoxycyclization of 1,5-enynes by coinage metal catalysts: is gold always superior?
Modulating chemoselectivity in a Fe(II)/α-ketoglutarate-dependent dioxygenase for the oxidative modification of a nonproteinogenic amino acid
Operando laser scattering: probing the evolution of local pH changes on complex electrode architectures
Peering into buried interfaces with X-rays and electrons to unveil MgCO3 formation during CO2 capture in molten salt-promoted MgO
Perovskite quantum dots for super-resolution optical microscopy: where strong photoluminescence blinking matters
Photocatalytic decarboxylative coupling of aliphatic N-hydroxyphthalimide esters with polyfluoroaryl nucleophiles
Photoredox catalytic three-component amidoazidation of 1,3-dienes
Planetary boundaries analysis of low-carbon ammonia production routes
Planetary metrics for the absolute environmental sustainability assessment of chemicals
Precursor nuclearity and ligand effects in atomically-dispersed heterogeneous iron catalysts for alkyne semi-hydrogenation
Prediction of chemical reaction yields using deep learning
Preparation of recyclable and versatile porous poly(aryl thioether)s by reversible Pd-catalyzed CS/CS metathesis
Process design within planetary boundaries: Application to CO2 based methanol production
Process modelling and life cycle assessment coupled with experimental work to shape the future sustainable production of chemicals and fuels
Proximal optimal transport modeling of population dynamics
Quantification of redox sites during catalytic propane oxychlorination by operando EPR spectroscopy
Quantifying photoinduced polaronic distortions in inorganic lead halide perovskite nanocrystals
Re-programming and optimization of a L-proline cis-4-hydroxylase for the cis-3-halogenation of its native substrate
Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts
Reduction in minimum fluidization velocity and minimum bubbling velocity in gas-solid fluidized beds due to vibration
Scalable two-step annealing method for preparing ultra-high-density single-atom catalyst libraries
Sensing cox processes via posterior sampling and positive bases
Single-atom-substituted Mo2CTx:Fe-layered carbide for selective oxygen reduction to hydrogen peroxide: tracking the evolution of the MXene phase
Status and prospects of the decentralised valorisation of natural gas into energy and energy carriers
Structural insight into an atomic layer deposition (ALD) grown Al2O3 layer on Ni/SiO2: impact on catalytic activity and stability in dry reforming of methane
Structure sensitivity of nitrogen-doped carbon-supported metal catalysts in dihalomethane hydrodehalogenation
Suppression of the hydrogen evolution reaction is the key: selective electrosynthesis of formate from CO2 over porous In55Cu45 catalysts
Sustainability footprints of a renewable carbon transition for the petrochemical sector within planetary boundaries
The capping agent is the key: structural alterations of Ag NPs during CO2 electrolysis probed in a zero-gap gas-flow configuration
The role of hydrogen in heavy transport to operate within planetary boundaries
Theory-guided enhancement of CO2 reduction to ethanol on AgCu tandem catalysts via particle-size effects
Tosyloxybenziodoxolone: a platform for performing the umpolung of alkynes in one-pot transformations
Toward reliable and accessible ammonia quantification in the electrocatalytic reduction of nitrogen
Unassisted noise reduction of chemical reaction datasets
Unwrap them first: operando potential-induced activation is required when using PVP-capped Ag nanocubes as catalysts of CO2 electroreduction
ZnO-promoted inverse ZrO2-Cu Catalysts for CO2-based methanol synthesis under mild conditions
Activation of copper species on carbon nitride for enhanced activity in the arylation of amines
CO2-free conversion of CH4 to syngas using chemical looping
Cobalt(III)-catalyzed enantioselective intermolecular carboamination by C-H functionalization
Data-powered augmented volcano plots for homogeneous catalysis
Enantioselective carboetherification/hydrogenation for the synthesis of amino alcohols via a catalytically formed chiral auxiliary
Hybridization of fossil- and CO2-based routes for ethylene production using renewable energy
Learning graph models for retrosynthesis prediction
Monodisperse long-chain sulfobetaine-capped CsPbBr3 nanocrystals and their superfluorescent assemblies
Photocatalytic Umpolung of N- and O-substituted alkenes for the synthesis of 1,2-amino alcohols and diols
Radical-cation cascade to aryltetralin cyclic ether lignans under visible-light photoredox catalysis
Single-atom catalysts across the periodic table
Solid-state NMR and NQR spectroscopy of lead-halide perovskite materials
Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates
Using nature’s blueprint to expand catalysis with Earth-abundant metals