Chemical Science

Article	Citations
Non-concentrated aqueous electrolytes with organic solvent additives for stable zinc batteries	276
Water as the reaction medium in organic chemistry: from our worst enemy to our best friend	272
Fluorescent small organic probes for biosensing	251
Recent advances of AIE light-up probes for photodynamic therapy	226
Increasing structural and functional complexity in self-assembled coordination cages	183
Molecular design of thermally activated delayed fluorescent emitters for narrowband orange–red OLEDs boosted by a cyano-functionalization strategy	167
Structural and process controls of AIEgens for NIR-II theranostics	167
Ultrasensitive single-cell proteomics workflow identifies >1000 protein groups per mammalian cell	162
Design of BODIPY dyes as triplet photosensitizers: electronic properties tailored for solar energy conversion, photoredox catalysis and photodynamic therapy	161
Graphene–carbon 2D heterostructures with hierarchically-porous P,N-doped layered architecture for capacitive deionization	147
Accurate crystal structures and chemical properties from NoSpherA2	146
CRISPR technology incorporating amplification strategies: molecular assays for nucleic acids, proteins, and small molecules	146
Electrochemical C–N coupling with perovskite hybrids toward efficient urea synthesis	144
Hexafluoroisopropanol: the magical solvent for Pd-catalyzed C–H activation	142
Recent development in transition metal-catalysed C–H olefination	138
Recent advances in single atom catalysts for the electrochemical carbon dioxide reduction reaction	133
Plasmonic photothermal catalysis for solar-to-fuel conversion: current status and prospects	131
Pathways to increase the dissymmetry in the interaction of chiral light and chiral molecules	130
Emerging applications for living crystallization-driven self-assembly	126
Universal quenching of common fluorescent probes by water and alcohols	125
Accelerating high-throughput virtual screening through molecular pool-based active learning	118
Efficient metal-free organic room temperature phosphors	118
Recent advances of cancer chemodynamic therapy based on Fenton/Fenton-like chemistry	118
Strategic design of Fe and N co-doped hierarchically porous carbon as superior ORR catalyst: from the perspective of nanoarchitectonics	117
Achieving high circularly polarized luminescence with push–pull helicenic systems: from rationalized design to top-emission CP-OLED applications	109

Molecular reactivity of thiolate-protected noble metal nanoclusters: synthesis, self-assembly, and applications	108
Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies	102
Catalysis using transition metal complexes featuring main group metal and metalloid compounds as supporting ligands	101
Activatable fluorescence sensors for in vivo bio-detection in the second near-infrared window	101
Conceptual density functional theory based electronic structure principles	99
Fluorescent probe for the imaging of superoxide and peroxynitrite during drug-induced liver injury	98
Electrochemiluminescence with semiconductor (nano)materials	97
MGraphDTA: deep multiscale graph neural network for explainable drug–target binding affinity prediction	96
Photoactive electron donor–acceptor complex platform for Ni-mediated C(sp3)–C(sp2) bond formation	94
Recent progress in thermally activated delayed fluorescence emitters for nondoped organic light-emitting diodes	92
Electrogenerated chemiluminescence detection of single entities	90
Nanoporous ultra-high-entropy alloys containing fourteen elements for water splitting electrocatalysis	90
Efficient electroreduction of CO2to C2+products on CeO2modified CuO	89
Defect mitigation using d-penicillamine for efficient methylammonium-free perovskite solar cells with high operational stability	88
Designing light-driven rotary molecular motors	88
Tetrathiafulvalene-based covalent organic frameworks for ultrahigh iodine capture	88
Absorption and emission of light in red emissive carbon nanodots	87
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	86
Calculation of absolute molecular entropies and heat capacities made simple	86
Recent advances of group 14 dimetallenes and dimetallynes in bond activation and catalysis	84
Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing	84
Discovery of cryptic allosteric sites using reversed allosteric communication by a combined computational and experimental strategy	84
Advances in anion binding and sensing using luminescent lanthanide complexes	83
Supramolecular agents for combination of photodynamic therapy and other treatments	83
A rationally designed two-dimensional MoSe2/Ti2CO2 heterojunction for photocatalytic overall water splitting: simultaneously suppressing electron–hole recombination an	82
Recent progress in metal–organic framework/graphene-derived materials for energy storage and conversion: design, preparation, and application	81
Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence	81
Near-infrared fluorescent molecular probes for imaging and diagnosis of nephro-urological diseases	81
Structure-based de novo drug design using 3D deep generative models	81
Capture of toxic gases in MOFs: SO2, H2S, NH3 and NOx	81
A review on machine learning algorithms for the ionic liquid chemical space	81
Defective TiO2 for photocatalytic CO2 conversion to fuels and chemicals	81
The chronological evolution of small organic molecular fluorescent probes for thiols	79
Realizing high hydrogen evolution activity under visible light using narrow band gap organic photocatalysts	79
Phosphorescent metal complexes as theranostic anticancer agents: combining imaging and therapy in a single molecule	79
Insights into alloy/oxide or hydroxide interfaces in Ni–Mo-based electrocatalysts for hydrogen evolution under alkaline conditions	78
A host–guest strategy for converting the photodynamic agents from a singlet oxygen generator to a superoxide radical generator	78
AIE-active luminogens as highly efficient free-radical ROS photogenerator for image-guided photodynamic therapy	78
A pH-responsive ultrathin Cu-based nanoplatform for specific photothermal and chemodynamic synergistic therapy	78
Chiral assembly of organic luminogens with aggregation-induced emission	77
Accelerated reactions of amines with carbon dioxide driven by superacid at the microdroplet interface	76
Tale of the Breslow intermediate, a central player in N-heterocyclic carbene organocatalysis: then and now	76
A field guide to flow chemistry for synthetic organic chemists	76
Perspective on intermetallics towards efficient electrocatalytic water-splitting	75
Prediction and mitigation of mutation threats to COVID-19 vaccines and antibody therapies	75
Site-selective functionalization of remote aliphatic C–H bonds via C–H metallation	75
Recent advances in activity-based probes (ABPs) and affinity-based probes (AfBPs) for profiling of enzymes	75
Natural product drug discovery in the artificial intelligence era	75
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors	74
Perovskite indoor photovoltaics: opportunity and challenges	74

Choosing the right molecular machine learning potential	74
DNA nanostructure-based nucleic acid probes: construction and biological applications	74
2D framework materials for energy applications	73
Constructing nitrided interfaces for stabilizing Li metal electrodes in liquid electrolytes	72
Universal and high-fidelity DNA single nucleotide polymorphism detection based on a CRISPR/Cas12a biochip	72
Mangana(iii/iv)electro-catalyzed C(sp3)–H azidation	71
Near-infrared fluorescent probes: a next-generation tool for protein-labeling applications	71
AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor	71
Single-atom nickel terminating sp2 and sp3 nitride in polymeric carbon nitride for visible-light photocatalytic overall water splitting	70
Purely organic light-harvesting phosphorescence energy transfer by β-cyclodextrin pseudorotaxane for mitochondria targeted imaging	70
A general electron donor–acceptor complex for photoactivation of arenes via thianthrenation	70
An amplification-free ultra-sensitive electrochemical CRISPR/Cas biosensor for drug-resistant bacteria detection	70
Hybridized local and charge-transfer excited state fluorophores enabling organic light-emitting diodes with record high efficiencies close to 20%	69
Photoredox catalysis on unactivated substrates with strongly reducing iridium photosensitizers	68
Boosting the electrocatalytic performance of NiFe layered double hydroxides for the oxygen evolution reaction by exposing the highly active edge plane (012)	68
A carbonyl-rich covalent organic framework as a high-performance cathode material for aqueous rechargeable zinc-ion batteries	67
NIR TADF emitters and OLEDs: challenges, progress, and perspectives	67
Self-charging power system for distributed energy: beyond the energy storage unit	67
Mitigation of Jahn–Teller distortion and Na+/vacancy ordering in a distorted manganese oxide cathode material by Li substitution	66
Supramolecular strategies in artificial photosynthesis	66
Aggregation caused quenching to aggregation induced emission transformation: a precise tuning based on BN-doped polycyclic aromatic hydrocarbons toward subcellular organelle specific imaging	66
Hierarchical self-assembly into chiral nanostructures	66
Recent advances in noble metal complex based photodynamic therapy	65
Transition metal-catalyzed organic reactions in undivided electrochemical cells	65
PIGNet: a physics-informed deep learning model toward generalized drug–target interaction predictions	64
RAFT-mediated polymerization-induced self-assembly (RAFT-PISA): current status and future directions	63
Towards the practical application of Zn metal anodes for mild aqueous rechargeable Zn batteries	63
Enzyme-activatable fluorescent probes for β-galactosidase: from design to biological applications	63
New directions of activity-based sensing for in vivo NIR imaging	62
Low power threshold photochemical upconversion using a zirconium(iv) LMCT photosensitizer	62
Single-ion conducting polymer electrolytes as a key jigsaw piece for next-generation battery applications	62
The atomic-level regulation of single-atom site catalysts for the electrochemical CO2 reduction reaction	62
Facile synthesis of axially chiral styrene-type carboxylic acids via palladium-catalyzed asymmetric C–H activation	62
Molecular mechanism of inhibiting the SARS-CoV-2 cell entry facilitator TMPRSS2 with camostat and nafamostat	62
Supramolecular assembly confined purely organic room temperature phosphorescence and its biological imaging	61
(Hetero)arene-fused boroles: a broad spectrum of applications	61
Metal oxyhalides: an emerging family of nonlinear optical materials	61
Three-component three-bond forming cascade via palladium photoredox catalysis	61
Asymmetric transformations from sulfoxonium ylides	61
Self-assembled metallasupramolecular cages towards light harvesting systems for oxidative cyclization	61
Mechanochemical activation of disulfide-based multifunctional polymers for theranostic drug release	61
Electrooxidative dearomatization of biaryls: synthesis of tri- and difluoromethylated spiro[5.5]trienones	61
Retrosynthetic accessibility score (RAscore) – rapid machine learned synthesizability classification from AI driven retrosynthetic planning	60
Generating 3D molecules conditional on receptor binding sites with deep generative models	60
Main group bimetallic partnerships for cooperative catalysis	60
Polymers as advanced antibacterial and antibiofilm agents for direct and combination therapies	60
Intrinsic activity modulation and structural design of NiFe alloy catalysts for an efficient oxygen evolution reaction	60
Nanofluidic osmotic power generators – advanced nanoporous membranes and nanochannels for blue energy harvesting	60
Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES	59
Single-molecule magnets beyond a single lanthanide ion: the art of coupling	59
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	59
EDOT-based conjugated polymers accessed via C–H direct arylation for efficient photocatalytic hydrogen production	59
All-in-one mitochondria-targeted NIR-II fluorophores for cancer therapy and imaging	59
Machine learning designs non-hemolytic antimicrobial peptides	59
CsPbBr3–CdS heterostructure: stabilizing perovskite nanocrystals for photocatalysis	58
Synergetic stability enhancement with magnesium and calcium ion substitution for Ni/Mn-based P2-type sodium-ion battery cathodes	57
Activation of apoptosis by rationally constructing NIR amphiphilic AIEgens: surmounting the shackle of mitochondrial membrane potential for amplified tumor ablation	56
Revisiting the adhesion mechanism of mussel-inspired chemistry	56
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	56
A molecular recognition platform for the simultaneous sensing of diverse chemical weapons	56
Peptide-based inhibitors of protein–protein interactions: biophysical, structural and cellular consequences of introducing a constraint	55
High-performance polymer field-effect transistors: from the perspective of multi-level microstructures	55
Rationally designed Ru(ii)-metallacycle chemo-phototheranostic that emits beyond 1000 nm	55
Fluorescent probes for visualizing ROS-associated proteins in disease	55
Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules	55
Regiodivergent sulfonylarylation of 1,3-enynes via nickel/photoredox dual catalysis	55
Acid-triggered interlayer sliding of two-dimensional copper(i)–organic frameworks: more metal sites for catalysis	54
Rapid and ultrasensitive electrochemical detection of circulating tumor DNA by hybridization on the network of gold-coated magnetic nanoparticles	54
Enantioselective palladaelectro-catalyzed C–H olefinations and allylations for N–C axial chirality	54
Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding	54
Color-tunable persistent luminescence in 1D zinc–organic halide microcrystals for single-component white light and temperature-gating optical waveguides	54
Defect engineering in semiconductor-based SERS	53
Synthesis of an AIEgen functionalized cucurbit[7]uril for subcellular bioimaging and synergistic photodynamic therapy and supramolecular chemotherapy	53
Electrooxidative palladium- and enantioselective rhodium-catalyzed [3 + 2] spiroannulations	53
Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts	53
Click activated protodrugs against cancer increase the therapeutic potential of chemotherapy through local capture and activation	53
Rational design of iridium–porphyrin conjugates for novel synergistic photodynamic and photothermal therapy anticancer agents	53
Asymmetric synthesis of N–N axially chiral compounds via organocatalytic atroposelective N-acylation	53
Synthesis and enantioseparation of chiral Au13 nanoclusters protected by bis-N-heterocyclic carbene ligands	53
Recent progress on MOF-based optical sensors for VOC sensing	52

Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network	52
Boronic acid based dynamic click chemistry: recent advances and emergent applications	52
Decarboxylative 1,4-carbocyanation of 1,3-enynes to access tetra-substituted allenes via copper/photoredox dual catalysis	52
Template-assisted self-assembly of achiral plasmonic nanoparticles into chiral structures	52
Emergent synthetic methods for the modular advancement of sp3-rich fragments	52
Endowing matrix-free carbon dots with color-tunable ultralong phosphorescence by self-doping	52
Controlling ultrasmall gold nanoparticles with atomic precision	51
Organothianthrenium salts: synthesis and utilization	51
Rational incorporation of defects within metal–organic frameworks generates highly active electrocatalytic sites	51
IPr# – highly hindered, broadly applicable N-heterocyclic carbenes	51
Sensitization-initiated electron transfer via upconversion: mechanism and photocatalytic applications	51
Inorganic–inorganic nanohybrids for drug delivery, imaging and photo-therapy: recent developments and future scope	50
Redox dyshomeostasis strategy for tumor therapy based on nanomaterials chemistry	50
Surface modification of liquid metal as an effective approach for deformable electronics and energy devices	50
Recent progress in the improvement of hydrothermal stability of zeolites	50
Alchemical absolute protein–ligand binding free energies for drug design	50
Porphyrin-based donor–acceptor COFs as efficient and reusable photocatalysts for PET-RAFT polymerization under broad spectrum excitation	50
Molecular control over vitrimer-like mechanics – tuneable dynamic motifs based on the Hammett equation in polyimine materials	50
Supramolecular chemistry in lipid bilayer membranes	49
Identifying key mononuclear Fe species for low-temperature methane oxidation	49
Proton-conductive coordination polymer glass for solid-state anhydrous proton batteries	49
Turning waste into wealth: facile and green synthesis of carbon nanodots from pollutants and applications to bioimaging	49
Single-atom catalysts for high-energy rechargeable batteries	48
Amplified detection of nucleic acids and proteins using an isothermal proximity CRISPR Cas12a assay	48
Uncommon carbene insertion reactions	48
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	48
Bicyclobutanes: from curiosities to versatile reagents and covalent warheads	48
The construction of a two-dimensional organic–inorganic hybrid double perovskite ferroelastic with a high Tc and narrow band gap	47
Phase separation of p53 precedes aggregation and is affected by oncogenic mutations and ligands	47
Stimulus-responsive self-assembled prodrugs in cancer therapy	47
Photocatalytic C(sp3) radical generationviaC–H, C–C, and C–X bond cleavage	47
Recent developments in chemical conjugation strategies targeting native amino acids in proteins and their applications in antibody–drug conjugates	47
Expeditious synthesis of aromatic-free piperidinium-functionalized polyethylene as alkaline anion exchange membranes	47
Aggregation-induced delayed fluorescence luminogens: the innovation of purely organic emitters for aqueous electrochemiluminescence	47
Holmium(iii) molecular nanomagnets for optical thermometry exploring the luminescence re-absorption effect	47
Recent progress in the shape deformation of polymeric hydrogels from memory to actuation	47
Highly selective synthesis and near-infrared photothermal conversion of metalla-Borromean ring and [2]catenane assemblies	47
Functional group divergence and the structural basis of acridine photocatalysis revealed by direct decarboxysulfonylation	47
Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease	46
Olefin metathesis: what have we learned about homogeneous and heterogeneous catalysts from surface organometallic chemistry?	46
By-design molecular architecturesviaalkyne metathesis	46
Selective adsorptive separation of cyclohexane over benzene using thienothiophene cages	46
Construction of isostructural hydrogen-bonded organic frameworks: limitations and possibilities of pore expansion	46
Halogen bonding and chalcogen bonding mediated sensing	46
Towards the stable chelation of radium for biomedical applications with an 18-membered macrocyclic ligand	46
Model agnostic generation of counterfactual explanations for molecules	46
NHC and visible light-mediated photoredox co-catalyzed 1,4-sulfonylacylation of 1,3-enynes for tetrasubstituted allenyl ketones	46
Phenazines as model low-midpoint potential electron shuttles for photosynthetic bioelectrochemical systems	46
Machine learning of solvent effects on molecular spectra and reactions	46
Design of well-defined shell–core covalent organic frameworks/metal sulfide as an efficient Z-scheme heterojunction for photocatalytic water splitting	46
Automation isn't automatic	46
Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go?	46
Regulation of redox balance using a biocompatible nanoplatform enhances phototherapy efficacy and suppresses tumor metastasis	46
Recent development and applications of semipinacol rearrangement reactions	46
How many water molecules are needed to solvate one?	46
Isomer-dependent catalytic pyrolysis mechanism of the lignin model compounds catechol, resorcinol and hydroquinone	46
Atroposelective synthesis of N-aryl peptoid atropisomers via a palladium(ii)-catalyzed asymmetric C–H alkynylation strategy	45
Near-infrared fluorescent probe for hydrogen sulfide: high-fidelity ferroptosis evaluation in vivo during stroke	45
Divergent reactivity of sulfinates with pyridinium salts based on one-versustwo-electron pathways	45
BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules	45
Three-dimensional electron diffraction for porous crystalline materials: structural determination and beyond	45
Photo-modulated wide-spectrum chromism in Eu3+ and Eu3+/Tb3+ photochromic coordination polymer gels: application in decoding secret information	45
Photoredox-catalyzed aminofluorosulfonylation of unactivated olefins	45
Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment	44
Non-flammable, dilute, and hydrous organic electrolytes for reversible Zn batteries	44
Suzuki-type cross-coupling of alkyl trifluoroborates with acid fluoride enabled by NHC/photoredox dual catalysis	44
The electrostatic origins of specific ion effects: quantifying the Hofmeister series for anions	44
On the formation of hydrogen peroxide in water microdroplets	44
Phosphorus-ylides: powerful substituents for the stabilization of reactive main group compounds	44
Thermo- and light-triggered reversible interconversion of dysprosium–anthracene complexes and their responsive optical, magnetic and dielectric properties	44
Developing better ester- and ether-based electrolytes for potassium-ion batteries	44
The in situ study of surface species and structures of oxide-derived copper catalysts for electrochemical CO2 reduction	44
Room-temperature ferroelectric and ferroelastic orders coexisting in a new tetrafluoroborate-based perovskite	43
Ligand-controlled and nanoconfinement-boosted luminescence employing Pt(ii) and Pd(ii) complexes: from color-tunable aggregation-enhanced dual emitters towards self-referenced ox	43
A feasible approach for automatically differentiable unitary coupled-cluster on quantum computers	43
Electrochemical oxidation of molecular nitrogen to nitric acid – towards a molecular level understanding of the challenges	43
C4-arylation and domino C4-arylation/3,2-carbonyl migration of indoles by tuning Pd catalytic modes: Pd(i)–Pd(ii) catalysis vs. Pd(ii) catalysis	43
Is Cu instability during the CO2 reduction reaction governed by the applied potential or the local CO concentration?	43
How many more polymorphs of ROY remain undiscovered	43
Beyond structural motifs: the frontier of actinide-containing metal–organic frameworks	43
Evaluation of fully-functionalized diazirine tags for chemical proteomic applications	43
Highly contorted superhelicene hits near-infrared circularly polarized luminescence	43
Halogen bonding in polymer science: towards new smart materials	43
A ground-state-dominated magnetic field effect on the luminescence of stable organic radicals	43
Efficient access to materials-oriented aromatic alkynes via the mechanochemical Sonogashira coupling of solid aryl halides with large polycyclic conjugated systems	43
Reversible inhibition of the oxidase-like activity of Fe single-atom nanozymes for drug detection	43
Challenges and prospects of ambient hybrid solar cell applications	43
Oxidative additions of alkynyl/vinyl iodides to gold and gold-catalyzed vinylation reactions triggered by the MeDalphos ligand	42
Tailoring Lewis/Brønsted acid properties of MOF nodes via hydrothermal and solvothermal synthesis: simple approach with exceptional catalytic implications	42
Theoretically probing the possible degradation mechanisms of an FeNC catalyst during the oxygen reduction reaction	42
A cell membrane-targeting AIE photosensitizer as a necroptosis inducer for boosting cancer theranostics	42
Recent advances and perspectives on supramolecular radical cages	42
The 100 facets of the Passerini reaction	42
A graph representation of molecular ensembles for polymer property prediction	42
Surface site density and utilization of platinum group metal (PGM)-free Fe–NC and FeNi–NC electrocatalysts for the oxygen reduction reaction	42