Chemical Science

Article	Citations
Water as the reaction medium in organic chemistry: from our worst enemy to our best friend	337
Non-concentrated aqueous electrolytes with organic solvent additives for stable zinc batteries	319
Fluorescent small organic probes for biosensing	309
Recent advances of AIE light-up probes for photodynamic therapy	262
Increasing structural and functional complexity in self-assembled coordination cages	215
Design of BODIPY dyes as triplet photosensitizers: electronic properties tailored for solar energy conversion, photoredox catalysis and photodynamic therapy	197
Molecular design of thermally activated delayed fluorescent emitters for narrowband orange–red OLEDs boosted by a cyano-functionalization strategy	187
Accurate crystal structures and chemical properties from NoSpherA2	186
Structural and process controls of AIEgens for NIR-II theranostics	184
Ultrasensitive single-cell proteomics workflow identifies >1000 protein groups per mammalian cell	183
Electrochemical C–N coupling with perovskite hybrids toward efficient urea synthesis	180
CRISPR technology incorporating amplification strategies: molecular assays for nucleic acids, proteins, and small molecules	179
Graphene–carbon 2D heterostructures with hierarchically-porous P,N-doped layered architecture for capacitive deionization	170
Recent advances in single atom catalysts for the electrochemical carbon dioxide reduction reaction	163
Hexafluoroisopropanol: the magical solvent for Pd-catalyzed C–H activation	162
Plasmonic photothermal catalysis for solar-to-fuel conversion: current status and prospects	160
Universal quenching of common fluorescent probes by water and alcohols	158
Pathways to increase the dissymmetry in the interaction of chiral light and chiral molecules	156
Recent advances of cancer chemodynamic therapy based on Fenton/Fenton-like chemistry	155
Emerging applications for living crystallization-driven self-assembly	151
Recent development in transition metal-catalysed C–H olefination	150
Accelerating high-throughput virtual screening through molecular pool-based active learning	150
Strategic design of Fe and N co-doped hierarchically porous carbon as superior ORR catalyst: from the perspective of nanoarchitectonics	143
Efficient metal-free organic room temperature phosphors	140
MGraphDTA: deep multiscale graph neural network for explainable drug–target binding affinity prediction	132

Molecular reactivity of thiolate-protected noble metal nanoclusters: synthesis, self-assembly, and applications	127
A field guide to flow chemistry for synthetic organic chemists	127
Conceptual density functional theory based electronic structure principles	122
Achieving high circularly polarized luminescence with push–pull helicenic systems: from rationalized design to top-emission CP-OLED applications	122
Nanoporous ultra-high-entropy alloys containing fourteen elements for water splitting electrocatalysis	121
Electrochemiluminescence with semiconductor (nano)materials	119
Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies	116
Designing light-driven rotary molecular motors	113
Catalysis using transition metal complexes featuring main group metal and metalloid compounds as supporting ligands	113
Activatable fluorescence sensors forin vivobio-detection in the second near-infrared window	112
Recent progress in thermally activated delayed fluorescence emitters for nondoped organic light-emitting diodes	112
Insights into alloy/oxide or hydroxide interfaces in Ni–Mo-based electrocatalysts for hydrogen evolution under alkaline conditions	112
AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor	112
Fluorescent probe for the imaging of superoxide and peroxynitrite during drug-induced liver injury	111
Calculation of absolute molecular entropies and heat capacities made simple	111
Photoactive electron donor–acceptor complex platform for Ni-mediated C(sp3)–C(sp2) bond formation	109
Tetrathiafulvalene-based covalent organic frameworks for ultrahigh iodine capture	107
Absorption and emission of light in red emissive carbon nanodots	104
Recent advances in activity-based probes (ABPs) and affinity-based probes (AfBPs) for profiling of enzymes	102
Efficient electroreduction of CO2to C2+products on CeO2modified CuO	101
Choosing the right molecular machine learning potential	100
Advances in anion binding and sensing using luminescent lanthanide complexes	99
A general electron donor–acceptor complex for photoactivation of arenes via thianthrenation	99
NIR TADF emitters and OLEDs: challenges, progress, and perspectives	99
Natural product drug discovery in the artificial intelligence era	98
Tale of the Breslow intermediate, a central player in N-heterocyclic carbene organocatalysis: then and now	98
Recent advances of group 14 dimetallenes and dimetallynes in bond activation and catalysis	98
Mechanism of inhibition of SARS-CoV-2 Mpro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity	98
A host–guest strategy for converting the photodynamic agents from a singlet oxygen generator to a superoxide radical generator	98
Chiral assembly of organic luminogens with aggregation-induced emission	97
Capture of toxic gases in MOFs: SO2, H2S, NH3 and NOx	97
A review on machine learning algorithms for the ionic liquid chemical space	97
Electrogenerated chemiluminescence detection of single entities	96
Supramolecular agents for combination of photodynamic therapy and other treatments	96
Defective TiO2for photocatalytic CO2conversion to fuels and chemicals	95
Hierarchical self-assembly into chiral nanostructures	95
AIE-active luminogens as highly efficient free-radical ROS photogenerator for image-guided photodynamic therapy	94
Discovery of cryptic allosteric sites using reversed allosteric communication by a combined computational and experimental strategy	94
Defect mitigation using d-penicillamine for efficient methylammonium-free perovskite solar cells with high operational stability	94
Organothianthrenium salts: synthesis and utilization	93
Phosphorescent metal complexes as theranostic anticancer agents: combining imaging and therapy in a single molecule	93
A rationally designed two-dimensional MoSe2/Ti2CO2 heterojunction for photocatalytic overall water splitting: simultaneously suppressing electron–hole recombination an	93
Accelerated reactions of amines with carbon dioxide driven by superacid at the microdroplet interface	93
Recent progress on MOF-based optical sensors for VOC sensing	92
Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing	92
Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence	92
Recent progress in metal–organic framework/graphene-derived materials for energy storage and conversion: design, preparation, and application	92
Near-infrared fluorescent molecular probes for imaging and diagnosis of nephro-urological diseases	91
Structure-based de novo drug design using 3D deep generative models	91
DNA nanostructure-based nucleic acid probes: construction and biological applications	91

Key difference between transition state stabilization and ground state destabilization: increasing atomic charge densities before or during enzyme–substrate binding	89
A pH-responsive ultrathin Cu-based nanoplatform for specific photothermal and chemodynamic synergistic therapy	89
Recent advances in noble metal complex based photodynamic therapy	89
Perspective on intermetallics towards efficient electrocatalytic water-splitting	89
Realizing high hydrogen evolution activity under visible light using narrow band gap organic photocatalysts	88
Mitigation of Jahn–Teller distortion and Na+/vacancy ordering in a distorted manganese oxide cathode material by Li substitution	88
Universal and high-fidelity DNA single nucleotide polymorphism detection based on a CRISPR/Cas12a biochip	88
An amplification-free ultra-sensitive electrochemical CRISPR/Cas biosensor for drug-resistant bacteria detection	87
Nanofluidic osmotic power generators – advanced nanoporous membranes and nanochannels for blue energy harvesting	87
Hybridized local and charge-transfer excited state fluorophores enabling organic light-emitting diodes with record high efficiencies close to 20%	86
Perovskite indoor photovoltaics: opportunity and challenges	86
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors	86
2D framework materials for energy applications	86
Bicyclobutanes: from curiosities to versatile reagents and covalent warheads	86
Single-atom nickel terminating sp2 and sp3 nitride in polymeric carbon nitride for visible-light photocatalytic overall water splitting	85
PIGNet: a physics-informed deep learning model toward generalized drug–target interaction predictions	85
Near-infrared fluorescent probes: a next-generation tool for protein-labeling applications	85
Towards the practical application of Zn metal anodes for mild aqueous rechargeable Zn batteries	84
The chronological evolution of small organic molecular fluorescent probes for thiols	84
Supramolecular assembly confined purely organic room temperature phosphorescence and its biological imaging	83
A carbonyl-rich covalent organic framework as a high-performance cathode material for aqueous rechargeable zinc-ion batteries	83
Site-selective functionalization of remote aliphatic C–H bonds via C–H metallation	82
Revisiting the adhesion mechanism of mussel-inspired chemistry	82
Prediction and mitigation of mutation threats to COVID-19 vaccines and antibody therapies	81
Enzyme-activatable fluorescent probes for β-galactosidase: from design to biological applications	81
Constructing nitrided interfaces for stabilizing Li metal electrodes in liquid electrolytes	81
Single-molecule magnets beyond a single lanthanide ion: the art of coupling	80
Aggregation caused quenching to aggregation induced emission transformation: a precise tuning based on BN-doped polycyclic aromatic hydrocarbons toward subcellular organelle specific imaging	80
Boosting the electrocatalytic performance of NiFe layered double hydroxides for the oxygen evolution reaction by exposing the highly active edge plane (012)	79
Polymers as advanced antibacterial and antibiofilm agents for direct and combination therapies	79
Intrinsic activity modulation and structural design of NiFe alloy catalysts for an efficient oxygen evolution reaction	78
Mangana(iii/iv)electro-catalyzed C(sp3)–H azidation	78
RAFT-mediated polymerization-induced self-assembly (RAFT-PISA): current status and future directions	78
Metal oxyhalides: an emerging family of nonlinear optical materials	77
On the location of Lewis acidic aluminum in zeolite mordenite and the role of framework-associated aluminum in mediating the switch between Brønsted and Lewis acidity	76
Asymmetric transformations from sulfoxonium ylides	76
Retrosynthetic accessibility score (RAscore) – rapid machine learned synthesizability classification from AI driven retrosynthetic planning	76
(Hetero)arene-fused boroles: a broad spectrum of applications	76
Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES	76
Supramolecular strategies in artificial photosynthesis	76
Electrooxidative dearomatization of biaryls: synthesis of tri- and difluoromethylated spiro[5.5]trienones	75
Transition metal-catalyzed organic reactions in undivided electrochemical cells	75
EDOT-based conjugated polymers accessed via C–H direct arylation for efficient photocatalytic hydrogen production	75
Purely organic light-harvesting phosphorescence energy transfer by β-cyclodextrin pseudorotaxane for mitochondria targeted imaging	75
Photoredox catalysis on unactivated substrates with strongly reducing iridium photosensitizers	74
Generating 3D molecules conditional on receptor binding sites with deep generative models	74
Synergetic stability enhancement with magnesium and calcium ion substitution for Ni/Mn-based P2-type sodium-ion battery cathodes	73
Defect engineering in semiconductor-based SERS	73
Regulation of the Si/Al ratios and Al distributions of zeolites and their impact on properties	72
Self-charging power system for distributed energy: beyond the energy storage unit	72
Three-component three-bond forming cascade via palladium photoredox catalysis	72
Regiodivergent sulfonylarylation of 1,3-enynes via nickel/photoredox dual catalysis	71
Mechanochemical activation of disulfide-based multifunctional polymers for theranostic drug release	71
Machine learning designs non-hemolytic antimicrobial peptides	71
Acid-triggered interlayer sliding of two-dimensional copper(i)–organic frameworks: more metal sites for catalysis	70
Main group bimetallic partnerships for cooperative catalysis	70
Molecular mechanism of inhibiting the SARS-CoV-2 cell entry facilitator TMPRSS2 with camostat and nafamostat	69
Color-tunable persistent luminescence in 1D zinc–organic halide microcrystals for single-component white light and temperature-gating optical waveguides	69
Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network	69
Recent progress in the improvement of hydrothermal stability of zeolites	68
Fine-tuning the spike: role of the nature and topology of the glycan shield in the structure and dynamics of the SARS-CoV-2 S	68
The atomic-level regulation of single-atom site catalysts for the electrochemical CO2 reduction reaction	68
CsPbBr3–CdS heterostructure: stabilizing perovskite nanocrystals for photocatalysis	68
Single-ion conducting polymer electrolytes as a key jigsaw piece for next-generation battery applications	68
Low power threshold photochemical upconversion using a zirconium(iv) LMCT photosensitizer	67
Boronic acid based dynamic click chemistry: recent advances and emergent applications	67
Halogen bonding and chalcogen bonding mediated sensing	67
A molecular recognition platform for the simultaneous sensing of diverse chemical weapons	67
Facile synthesis of axially chiral styrene-type carboxylic acids via palladium-catalyzed asymmetric C–H activation	67
Asymmetric synthesis of N–N axially chiral compounds via organocatalytic atroposelective N-acylation	67
Radical transformations for allene synthesis	67
Anode optimization strategies for aqueous zinc-ion batteries	67
Emergent synthetic methods for the modular advancement of sp3-rich fragments	66
New directions of activity-based sensing forin vivoNIR imaging	66
Click activated protodrugs against cancer increase the therapeutic potential of chemotherapy through local capture and activation	66
Self-assembled metallasupramolecular cages towards light harvesting systems for oxidative cyclization	65
Automation isn't automatic	65
Rational incorporation of defects within metal–organic frameworks generates highly active electrocatalytic sites	64
Endowing matrix-free carbon dots with color-tunable ultralong phosphorescence by self-doping	64
Redox dyshomeostasis strategy for tumor therapy based on nanomaterials chemistry	64

Porphyrin-based donor–acceptor COFs as efficient and reusable photocatalysts for PET-RAFT polymerization under broad spectrum excitation	64
Decarboxylative 1,4-carbocyanation of 1,3-enynes to access tetra-substituted allenes via copper/photoredox dual catalysis	64
Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts	64
Peptide-based inhibitors of protein–protein interactions: biophysical, structural and cellular consequences of introducing a constraint	64
Model agnostic generation of counterfactual explanations for molecules	63
Synthesis and enantioseparation of chiral Au13 nanoclusters protected by bis-N-heterocyclic carbene ligands	63
Near-infrared fluorescent probe for hydrogen sulfide: high-fidelity ferroptosis evaluation in vivo during stroke	63
Enantioselective palladaelectro-catalyzed C–H olefinations and allylations for N–C axial chirality	63
All-in-one mitochondria-targeted NIR-II fluorophores for cancer therapy and imaging	62
Surface modification of liquid metal as an effective approach for deformable electronics and energy devices	62
Machine learning of solvent effects on molecular spectra and reactions	62
Stimulus-responsive self-assembled prodrugs in cancer therapy	62
Photocatalytic C(sp3) radical generationviaC–H, C–C, and C–X bond cleavage	62
Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules	62
Highly selective synthesis and near-infrared photothermal conversion of metalla-Borromean ring and [2]catenane assemblies	62
Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding	62
NHC and visible light-mediated photoredox co-catalyzed 1,4-sulfonylacylation of 1,3-enynes for tetrasubstituted allenyl ketones	62
Rationally designed Ru(ii)-metallacycle chemo-phototheranostic that emits beyond 1000 nm	62
Template-assisted self-assembly of achiral plasmonic nanoparticles into chiral structures	61
Rapid and ultrasensitive electrochemical detection of circulating tumor DNA by hybridization on the network of gold-coated magnetic nanoparticles	61
Fluorescent probes for visualizing ROS-associated proteins in disease	61
A photoexcited halogen-bonded EDA complex of the thiophenolate anion with iodobenzene for C(sp3)–H activation and thiolation	60
High-performance polymer field-effect transistors: from the perspective of multi-level microstructures	60
Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go?	60
Electrooxidative palladium- and enantioselective rhodium-catalyzed [3 + 2] spiroannulations	60
Functional group divergence and the structural basis of acridine photocatalysis revealed by direct decarboxysulfonylation	60
Aromaticity: Quo Vadis	60
Non-flammable, dilute, and hydrous organic electrolytes for reversible Zn batteries	59
Uncommon carbene insertion reactions	59
Highly contorted superhelicene hits near-infrared circularly polarized luminescence	59
Evolution and fabrication of carbon dot-based room temperature phosphorescence materials	59
Sensitization-initiated electron transfer via upconversion: mechanism and photocatalytic applications	59
Supramolecular chemistry in lipid bilayer membranes	59
Inorganic–inorganic nanohybrids for drug delivery, imaging and photo-therapy: recent developments and future scope	59
Synthesis of an AIEgen functionalized cucurbit[7]uril for subcellular bioimaging and synergistic photodynamic therapy and supramolecular chemotherapy	59
Design of well-defined shell–core covalent organic frameworks/metal sulfide as an efficient Z-scheme heterojunction for photocatalytic water splitting	59
Open-air green-light-driven ATRP enabled by dual photoredox/copper catalysis	58
Identifying key mononuclear Fe species for low-temperature methane oxidation	58
Selective adsorptive separation of cyclohexane over benzene using thienothiophene cages	58
Activation of apoptosis by rationally constructing NIR amphiphilic AIEgens: surmounting the shackle of mitochondrial membrane potential for amplified tumor ablation	58
Emerging biosensing and transducing techniques for potential applications in point-of-care diagnostics	58
Single-atom catalysts for high-energy rechargeable batteries	57
Metal-free allylic C–H nitrogenation, oxygenation, and carbonation of alkenes by thianthrenation	57
Rational design of iridium–porphyrin conjugates for novel synergistic photodynamic and photothermal therapy anticancer agents	57
Halogen bonding in polymer science: towards new smart materials	57
The 100 facets of the Passerini reaction	57
BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules	57
Proton-conductive coordination polymer glass for solid-state anhydrous proton batteries	57
The construction of a two-dimensional organic–inorganic hybrid double perovskite ferroelastic with a high Tc and narrow band gap	57
Divergent reactivity of sulfinates with pyridinium salts based on one-versustwo-electron pathways	56
Developing better ester- and ether-based electrolytes for potassium-ion batteries	56
Room temperature charge-transfer phosphorescence from organic donor–acceptor Co-crystals	56
Amplified detection of nucleic acids and proteins using an isothermal proximity CRISPR Cas12a assay	56
IPr# – highly hindered, broadly applicable N-heterocyclic carbenes	56
Molecular control over vitrimer-like mechanics – tuneable dynamic motifs based on the Hammett equation in polyimine materials	56
The pursuit of polymethine fluorophores with NIR-II emission and high brightness forin vivoapplications	56
Phase separation of p53 precedes aggregation and is affected by oncogenic mutations and ligands	56
Expeditious synthesis of aromatic-free piperidinium-functionalized polyethylene as alkaline anion exchange membranes	56
Controlling ultrasmall gold nanoparticles with atomic precision	56
How many more polymorphs of ROY remain undiscovered	56
Recent developments in chemical conjugation strategies targeting native amino acids in proteins and their applications in antibody–drug conjugates	56
A graph representation of molecular ensembles for polymer property prediction	56
Aggregation-induced delayed fluorescence luminogens: the innovation of purely organic emitters for aqueous electrochemiluminescence	55
Photoredox-catalyzed aminofluorosulfonylation of unactivated olefins	55
Alchemical absolute protein–ligand binding free energies for drug design	55
Oxidative additions of alkynyl/vinyl iodides to gold and gold-catalyzed vinylation reactions triggered by the MeDalphos ligand	55
Interstitial and substitutional light elements in transition metals for heterogeneous catalysis	55
Recent advances and perspectives on supramolecular radical cages	55
Using fluorene to lock electronically active moieties in thermally activated delayed fluorescence emitters for high-performance non-doped organic light-emitting diodes with suppressed roll-off	54
Recent development and applications of semipinacol rearrangement reactions	54
Turning waste into wealth: facile and green synthesis of carbon nanodots from pollutants and applications to bioimaging	54
Olefin metathesis: what have we learned about homogeneous and heterogeneous catalysts from surface organometallic chemistry?	54
Three-dimensional electron diffraction for porous crystalline materials: structural determination and beyond	54
Recent progress in the shape deformation of polymeric hydrogels from memory to actuation	54
By-design molecular architecturesviaalkyne metathesis	54
Development of formamidinium lead iodide-based perovskite solar cells: efficiency and stability	54
The electrostatic origins of specific ion effects: quantifying the Hofmeister series for anions	54
Reversible inhibition of the oxidase-like activity of Fe single-atom nanozymes for drug detection	53
On the formation of hydrogen peroxide in water microdroplets	53
Photocatalytic decarboxylative amidosulfonation enables direct transformation of carboxylic acids to sulfonamides	53
Electrochemical oxidation of molecular nitrogen to nitric acid – towards a molecular level understanding of the challenges	53
Active material and interphase structures governing performance in sodium and potassium ion batteries	53
Photoinduced 1,2-dicarbofunctionalization of alkenes with organotrifluoroborate nucleophilesviaradical/polar crossover	53
Construction of isostructural hydrogen-bonded organic frameworks: limitations and possibilities of pore expansion	53
Towards the stable chelation of radium for biomedical applications with an 18-membered macrocyclic ligand	53
Electrochemically driven C–N bond formation from CO2 and ammonia at the triple-phase boundary	52
Reticular design and crystal structure determination of covalent organic frameworks	52
Tailoring Lewis/Brønsted acid properties of MOF nodes via hydrothermal and solvothermal synthesis: simple approach with exceptional catalytic implications	52
A feasible approach for automatically differentiable unitary coupled-cluster on quantum computers	52
Phenazines as model low-midpoint potential electron shuttles for photosynthetic bioelectrochemical systems	52
Isomer-dependent catalytic pyrolysis mechanism of the lignin model compounds catechol, resorcinol and hydroquinone	52
Asymmetric systematic synthesis, structures, and (chir)optical properties of a series of dihetero[8]helicenes	52
NHC-catalyzed covalent activation of heteroatoms for enantioselective reactions	52
Efficient access to materials-oriented aromatic alkynes via the mechanochemical Sonogashira coupling of solid aryl halides with large polycyclic conjugated systems	52
Linker engineering in metal–organic frameworks for dark photocatalysis	52