Chemical Science

Article	Citations
Non-concentrated aqueous electrolytes with organic solvent additives for stable zinc batteries	289
Water as the reaction medium in organic chemistry: from our worst enemy to our best friend	279
Fluorescent small organic probes for biosensing	260
Recent advances of AIE light-up probes for photodynamic therapy	233
Increasing structural and functional complexity in self-assembled coordination cages	189
Molecular design of thermally activated delayed fluorescent emitters for narrowband orange–red OLEDs boosted by a cyano-functionalization strategy	171
Structural and process controls of AIEgens for NIR-II theranostics	168
Design of BODIPY dyes as triplet photosensitizers: electronic properties tailored for solar energy conversion, photoredox catalysis and photodynamic therapy	165
Ultrasensitive single-cell proteomics workflow identifies >1000 protein groups per mammalian cell	164
Graphene–carbon 2D heterostructures with hierarchically-porous P,N-doped layered architecture for capacitive deionization	152
Electrochemical C–N coupling with perovskite hybrids toward efficient urea synthesis	150
CRISPR technology incorporating amplification strategies: molecular assays for nucleic acids, proteins, and small molecules	150
Accurate crystal structures and chemical properties from NoSpherA2	148
Hexafluoroisopropanol: the magical solvent for Pd-catalyzed C–H activation	146
Recent development in transition metal-catalysed C–H olefination	140
Plasmonic photothermal catalysis for solar-to-fuel conversion: current status and prospects	140
Recent advances in single atom catalysts for the electrochemical carbon dioxide reduction reaction	138
Emerging applications for living crystallization-driven self-assembly	132
Pathways to increase the dissymmetry in the interaction of chiral light and chiral molecules	131
Universal quenching of common fluorescent probes by water and alcohols	130
Strategic design of Fe and N co-doped hierarchically porous carbon as superior ORR catalyst: from the perspective of nanoarchitectonics	122
Recent advances of cancer chemodynamic therapy based on Fenton/Fenton-like chemistry	122
Accelerating high-throughput virtual screening through molecular pool-based active learning	120
Efficient metal-free organic room temperature phosphors	119
Molecular reactivity of thiolate-protected noble metal nanoclusters: synthesis, self-assembly, and applications	114

Achieving high circularly polarized luminescence with push–pull helicenic systems: from rationalized design to top-emission CP-OLED applications	112
Catalysis using transition metal complexes featuring main group metal and metalloid compounds as supporting ligands	105
Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies	105
Activatable fluorescence sensors for in vivo bio-detection in the second near-infrared window	104
MGraphDTA: deep multiscale graph neural network for explainable drug–target binding affinity prediction	102
Fluorescent probe for the imaging of superoxide and peroxynitrite during drug-induced liver injury	102
Conceptual density functional theory based electronic structure principles	101
Electrochemiluminescence with semiconductor (nano)materials	98
Photoactive electron donor–acceptor complex platform for Ni-mediated C(sp3)–C(sp2) bond formation	96
Designing light-driven rotary molecular motors	95
Recent progress in thermally activated delayed fluorescence emitters for nondoped organic light-emitting diodes	94
Nanoporous ultra-high-entropy alloys containing fourteen elements for water splitting electrocatalysis	94
Recent advances of group 14 dimetallenes and dimetallynes in bond activation and catalysis	91
Electrogenerated chemiluminescence detection of single entities	91
Defect mitigation using d-penicillamine for efficient methylammonium-free perovskite solar cells with high operational stability	90
Efficient electroreduction of CO2to C2+products on CeO2modified CuO	90
Absorption and emission of light in red emissive carbon nanodots	90
Tetrathiafulvalene-based covalent organic frameworks for ultrahigh iodine capture	90
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	89
Calculation of absolute molecular entropies and heat capacities made simple	88
Discovery of cryptic allosteric sites using reversed allosteric communication by a combined computational and experimental strategy	87
Insights into alloy/oxide or hydroxide interfaces in Ni–Mo-based electrocatalysts for hydrogen evolution under alkaline conditions	86
Recent progress in metal–organic framework/graphene-derived materials for energy storage and conversion: design, preparation, and application	85
Capture of toxic gases in MOFs: SO2, H2S, NH3 and NOx	85
Advances in anion binding and sensing using luminescent lanthanide complexes	85
A rationally designed two-dimensional MoSe2/Ti2CO2 heterojunction for photocatalytic overall water splitting: simultaneously suppressing electron–hole recombination an	84
Supramolecular agents for combination of photodynamic therapy and other treatments	84
Efficient and organic host–guest room-temperature phosphorescence: tunable triplet–singlet crossing and theoretical calculations for molecular packing	84
Near-infrared fluorescent molecular probes for imaging and diagnosis of nephro-urological diseases	84
A review on machine learning algorithms for the ionic liquid chemical space	83
Defective TiO2 for photocatalytic CO2 conversion to fuels and chemicals	83
Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence	82
Choosing the right molecular machine learning potential	82
Structure-based de novo drug design using 3D deep generative models	82
A field guide to flow chemistry for synthetic organic chemists	82
A host–guest strategy for converting the photodynamic agents from a singlet oxygen generator to a superoxide radical generator	81
AIE-active luminogens as highly efficient free-radical ROS photogenerator for image-guided photodynamic therapy	80
Accelerated reactions of amines with carbon dioxide driven by superacid at the microdroplet interface	80
Realizing high hydrogen evolution activity under visible light using narrow band gap organic photocatalysts	80
The chronological evolution of small organic molecular fluorescent probes for thiols	80
Phosphorescent metal complexes as theranostic anticancer agents: combining imaging and therapy in a single molecule	80
A pH-responsive ultrathin Cu-based nanoplatform for specific photothermal and chemodynamic synergistic therapy	79
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors	79
Tale of the Breslow intermediate, a central player in N-heterocyclic carbene organocatalysis: then and now	79
Chiral assembly of organic luminogens with aggregation-induced emission	78
DNA nanostructure-based nucleic acid probes: construction and biological applications	77
AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor	77
Natural product drug discovery in the artificial intelligence era	77
Recent advances in activity-based probes (ABPs) and affinity-based probes (AfBPs) for profiling of enzymes	77
Prediction and mitigation of mutation threats to COVID-19 vaccines and antibody therapies	76

Perovskite indoor photovoltaics: opportunity and challenges	76
Constructing nitrided interfaces for stabilizing Li metal electrodes in liquid electrolytes	75
Universal and high-fidelity DNA single nucleotide polymorphism detection based on a CRISPR/Cas12a biochip	75
Site-selective functionalization of remote aliphatic C–H bonds via C–H metallation	75
Perspective on intermetallics towards efficient electrocatalytic water-splitting	75
A general electron donor–acceptor complex for photoactivation of arenes via thianthrenation	74
Near-infrared fluorescent probes: a next-generation tool for protein-labeling applications	73
2D framework materials for energy applications	73
Mangana(iii/iv)electro-catalyzed C(sp3)–H azidation	73
Single-atom nickel terminating sp2 and sp3 nitride in polymeric carbon nitride for visible-light photocatalytic overall water splitting	72
NIR TADF emitters and OLEDs: challenges, progress, and perspectives	71
Hybridized local and charge-transfer excited state fluorophores enabling organic light-emitting diodes with record high efficiencies close to 20%	71
Hierarchical self-assembly into chiral nanostructures	70
Purely organic light-harvesting phosphorescence energy transfer by β-cyclodextrin pseudorotaxane for mitochondria targeted imaging	70
Photoredox catalysis on unactivated substrates with strongly reducing iridium photosensitizers	70
An amplification-free ultra-sensitive electrochemical CRISPR/Cas biosensor for drug-resistant bacteria detection	70
Recent advances in noble metal complex based photodynamic therapy	70
Towards the practical application of Zn metal anodes for mild aqueous rechargeable Zn batteries	69
A carbonyl-rich covalent organic framework as a high-performance cathode material for aqueous rechargeable zinc-ion batteries	69
Enzyme-activatable fluorescent probes for β-galactosidase: from design to biological applications	68
Mitigation of Jahn–Teller distortion and Na+/vacancy ordering in a distorted manganese oxide cathode material by Li substitution	68
Self-charging power system for distributed energy: beyond the energy storage unit	68
Supramolecular strategies in artificial photosynthesis	68
Boosting the electrocatalytic performance of NiFe layered double hydroxides for the oxygen evolution reaction by exposing the highly active edge plane (012)	68
RAFT-mediated polymerization-induced self-assembly (RAFT-PISA): current status and future directions	67
Transition metal-catalyzed organic reactions in undivided electrochemical cells	67
Aggregation caused quenching to aggregation induced emission transformation: a precise tuning based on BN-doped polycyclic aromatic hydrocarbons toward subcellular organelle specific imaging	67
PIGNet: a physics-informed deep learning model toward generalized drug–target interaction predictions	65
Single-ion conducting polymer electrolytes as a key jigsaw piece for next-generation battery applications	65
Intrinsic activity modulation and structural design of NiFe alloy catalysts for an efficient oxygen evolution reaction	65
Mechanochemical activation of disulfide-based multifunctional polymers for theranostic drug release	64
Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES	64
Metal oxyhalides: an emerging family of nonlinear optical materials	64
Supramolecular assembly confined purely organic room temperature phosphorescence and its biological imaging	64
Generating 3D molecules conditional on receptor binding sites with deep generative models	63
Facile synthesis of axially chiral styrene-type carboxylic acids via palladium-catalyzed asymmetric C–H activation	63
Electrooxidative dearomatization of biaryls: synthesis of tri- and difluoromethylated spiro[5.5]trienones	63
Molecular mechanism of inhibiting the SARS-CoV-2 cell entry facilitator TMPRSS2 with camostat and nafamostat	63
Low power threshold photochemical upconversion using a zirconium(iv) LMCT photosensitizer	63
EDOT-based conjugated polymers accessed via C–H direct arylation for efficient photocatalytic hydrogen production	63
Three-component three-bond forming cascade via palladium photoredox catalysis	63
Revisiting the adhesion mechanism of mussel-inspired chemistry	63
Asymmetric transformations from sulfoxonium ylides	63
Main group bimetallic partnerships for cooperative catalysis	62
(Hetero)arene-fused boroles: a broad spectrum of applications	62
The atomic-level regulation of single-atom site catalysts for the electrochemical CO2 reduction reaction	62
Polymers as advanced antibacterial and antibiofilm agents for direct and combination therapies	62
Self-assembled metallasupramolecular cages towards light harvesting systems for oxidative cyclization	62
New directions of activity-based sensing for in vivo NIR imaging	62
All-in-one mitochondria-targeted NIR-II fluorophores for cancer therapy and imaging	61
Nanofluidic osmotic power generators – advanced nanoporous membranes and nanochannels for blue energy harvesting	61
Retrosynthetic accessibility score (RAscore) – rapid machine learned synthesizability classification from AI driven retrosynthetic planning	61
Machine learning designs non-hemolytic antimicrobial peptides	61
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	61
Single-molecule magnets beyond a single lanthanide ion: the art of coupling	61
Recent progress on MOF-based optical sensors for VOC sensing	60
Organothianthrenium salts: synthesis and utilization	59
A molecular recognition platform for the simultaneous sensing of diverse chemical weapons	59
CsPbBr3–CdS heterostructure: stabilizing perovskite nanocrystals for photocatalysis	59
Synergetic stability enhancement with magnesium and calcium ion substitution for Ni/Mn-based P2-type sodium-ion battery cathodes	58
Color-tunable persistent luminescence in 1D zinc–organic halide microcrystals for single-component white light and temperature-gating optical waveguides	58
Fluorescent probes for visualizing ROS-associated proteins in disease	58
Regiodivergent sulfonylarylation of 1,3-enynes via nickel/photoredox dual catalysis	57
Peptide-based inhibitors of protein–protein interactions: biophysical, structural and cellular consequences of introducing a constraint	57
Defect engineering in semiconductor-based SERS	57
Activation of apoptosis by rationally constructing NIR amphiphilic AIEgens: surmounting the shackle of mitochondrial membrane potential for amplified tumor ablation	56
Enantioselective palladaelectro-catalyzed C–H olefinations and allylations for N–C axial chirality	56
Asymmetric synthesis of N–N axially chiral compounds via organocatalytic atroposelective N-acylation	56
Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules	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
High-performance polymer field-effect transistors: from the perspective of multi-level microstructures	56
Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding	55
Rapid and ultrasensitive electrochemical detection of circulating tumor DNA by hybridization on the network of gold-coated magnetic nanoparticles	55
Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts	54
Endowing matrix-free carbon dots with color-tunable ultralong phosphorescence by self-doping	54
Emergent synthetic methods for the modular advancement of sp3-rich fragments	54
Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network	54
Decarboxylative 1,4-carbocyanation of 1,3-enynes to access tetra-substituted allenes via copper/photoredox dual catalysis	54
Rationally designed Ru(ii)-metallacycle chemo-phototheranostic that emits beyond 1000 nm	54
Template-assisted self-assembly of achiral plasmonic nanoparticles into chiral structures	53

Synthesis of an AIEgen functionalized cucurbit[7]uril for subcellular bioimaging and synergistic photodynamic therapy and supramolecular chemotherapy	53
Synthesis and enantioseparation of chiral Au13 nanoclusters protected by bis-N-heterocyclic carbene ligands	53
Acid-triggered interlayer sliding of two-dimensional copper(i)–organic frameworks: more metal sites for catalysis	53
Boronic acid based dynamic click chemistry: recent advances and emergent applications	53
Electrooxidative palladium- and enantioselective rhodium-catalyzed [3 + 2] spiroannulations	53
Uncommon carbene insertion reactions	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
Molecular control over vitrimer-like mechanics – tuneable dynamic motifs based on the Hammett equation in polyimine materials	52
Surface modification of liquid metal as an effective approach for deformable electronics and energy devices	52
Stimulus-responsive self-assembled prodrugs in cancer therapy	52
Bicyclobutanes: from curiosities to versatile reagents and covalent warheads	52
Recent progress in the improvement of hydrothermal stability of zeolites	52
Rational incorporation of defects within metal–organic frameworks generates highly active electrocatalytic sites	52
Inorganic–inorganic nanohybrids for drug delivery, imaging and photo-therapy: recent developments and future scope	51
IPr# – highly hindered, broadly applicable N-heterocyclic carbenes	51
Single-atom catalysts for high-energy rechargeable batteries	51
Controlling ultrasmall gold nanoparticles with atomic precision	51
Machine learning of solvent effects on molecular spectra and reactions	51
Expeditious synthesis of aromatic-free piperidinium-functionalized polyethylene as alkaline anion exchange membranes	51
Sensitization-initiated electron transfer via upconversion: mechanism and photocatalytic applications	51
Supramolecular chemistry in lipid bilayer membranes	51
Redox dyshomeostasis strategy for tumor therapy based on nanomaterials chemistry	50
Photocatalytic C(sp3) radical generationviaC–H, C–C, and C–X bond cleavage	50
Porphyrin-based donor–acceptor COFs as efficient and reusable photocatalysts for PET-RAFT polymerization under broad spectrum excitation	50
Identifying key mononuclear Fe species for low-temperature methane oxidation	50
Functional group divergence and the structural basis of acridine photocatalysis revealed by direct decarboxysulfonylation	50
Turning waste into wealth: facile and green synthesis of carbon nanodots from pollutants and applications to bioimaging	50
Alchemical absolute protein–ligand binding free energies for drug design	50
Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go?	50
Near-infrared fluorescent probe for hydrogen sulfide: high-fidelity ferroptosis evaluation in vivo during stroke	50
Proton-conductive coordination polymer glass for solid-state anhydrous proton batteries	49
Halogen bonding and chalcogen bonding mediated sensing	49
Automation isn't automatic	49
NHC and visible light-mediated photoredox co-catalyzed 1,4-sulfonylacylation of 1,3-enynes for tetrasubstituted allenyl ketones	49
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	49
Design of well-defined shell–core covalent organic frameworks/metal sulfide as an efficient Z-scheme heterojunction for photocatalytic water splitting	49
By-design molecular architecturesviaalkyne metathesis	48
Recent developments in chemical conjugation strategies targeting native amino acids in proteins and their applications in antibody–drug conjugates	48
Amplified detection of nucleic acids and proteins using an isothermal proximity CRISPR Cas12a assay	48
Aggregation-induced delayed fluorescence luminogens: the innovation of purely organic emitters for aqueous electrochemiluminescence	48
Model agnostic generation of counterfactual explanations for molecules	48
Holmium(iii) molecular nanomagnets for optical thermometry exploring the luminescence re-absorption effect	48
Phase separation of p53 precedes aggregation and is affected by oncogenic mutations and ligands	48
Towards the stable chelation of radium for biomedical applications with an 18-membered macrocyclic ligand	48
Olefin metathesis: what have we learned about homogeneous and heterogeneous catalysts from surface organometallic chemistry?	48
The construction of a two-dimensional organic–inorganic hybrid double perovskite ferroelastic with a high Tc and narrow band gap	48
Recent progress in the shape deformation of polymeric hydrogels from memory to actuation	48
BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules	48
Photo-modulated wide-spectrum chromism in Eu3+ and Eu3+/Tb3+ photochromic coordination polymer gels: application in decoding secret information	47
Three-dimensional electron diffraction for porous crystalline materials: structural determination and beyond	47
Suzuki-type cross-coupling of alkyl trifluoroborates with acid fluoride enabled by NHC/photoredox dual catalysis	47
Selective adsorptive separation of cyclohexane over benzene using thienothiophene cages	47
Highly selective synthesis and near-infrared photothermal conversion of metalla-Borromean ring and [2]catenane assemblies	47
Regulation of redox balance using a biocompatible nanoplatform enhances phototherapy efficacy and suppresses tumor metastasis	47
Isomer-dependent catalytic pyrolysis mechanism of the lignin model compounds catechol, resorcinol and hydroquinone	47
Enabling highly (R)-enantioselective epoxidation of styrene by engineering unique non-natural P450 peroxygenases	46
A feasible approach for automatically differentiable unitary coupled-cluster on quantum computers	46
How many water molecules are needed to solvate one?	46
Construction of isostructural hydrogen-bonded organic frameworks: limitations and possibilities of pore expansion	46
Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease	46
Photoredox-catalyzed aminofluorosulfonylation of unactivated olefins	46
Recent development and applications of semipinacol rearrangement reactions	46
The 100 facets of the Passerini reaction	46
Atroposelective synthesis of N-aryl peptoid atropisomers via a palladium(ii)-catalyzed asymmetric C–H alkynylation strategy	46
Phenazines as model low-midpoint potential electron shuttles for photosynthetic bioelectrochemical systems	46
Electrochemical oxidation of molecular nitrogen to nitric acid – towards a molecular level understanding of the challenges	46
Interstitial and substitutional light elements in transition metals for heterogeneous catalysis	45
Highly contorted superhelicene hits near-infrared circularly polarized luminescence	45
Thermo- and light-triggered reversible interconversion of dysprosium–anthracene complexes and their responsive optical, magnetic and dielectric properties	45
On the formation of hydrogen peroxide in water microdroplets	45
Developing better ester- and ether-based electrolytes for potassium-ion batteries	45
How many more polymorphs of ROY remain undiscovered	45
A cell membrane-targeting AIE photosensitizer as a necroptosis inducer for boosting cancer theranostics	45
A graph representation of molecular ensembles for polymer property prediction	45
Divergent reactivity of sulfinates with pyridinium salts based on one-versustwo-electron pathways	45
The in situ study of surface species and structures of oxide-derived copper catalysts for electrochemical CO2 reduction	45
Expanding organofluorine chemical space: the design of chiral fluorinated isosteres enabled by I(i)/I(iii) catalysis	45
The electrostatic origins of specific ion effects: quantifying the Hofmeister series for anions	45
Tailoring Lewis/Brønsted acid properties of MOF nodes via hydrothermal and solvothermal synthesis: simple approach with exceptional catalytic implications	45
Halogen bonding in polymer science: towards new smart materials	45
Beyond structural motifs: the frontier of actinide-containing metal–organic frameworks	44
Room temperature charge-transfer phosphorescence from organic donor–acceptor Co-crystals	44
Reversible inhibition of the oxidase-like activity of Fe single-atom nanozymes for drug detection	44
Insight into the drastically different triplet lifetimes of BODIPY obtained by optical/magnetic spectroscopy and theoretical computations	44
Photocatalytic decarboxylative amidosulfonation enables direct transformation of carboxylic acids to sulfonamides	44
Data-efficient machine learning for molecular crystal structure prediction	44
Oxidative additions of alkynyl/vinyl iodides to gold and gold-catalyzed vinylation reactions triggered by the MeDalphos ligand	44
Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment	44
Precise fabrication of porous polymer frameworks using rigid polyisocyanides as building blocks: from structural regulation to efficient iodine capture	44
Evolution and fabrication of carbon dot-based room temperature phosphorescence materials	44
Improved broad-spectrum antibiotics against Gram-negative pathogens via darobactin biosynthetic pathway engineering	44
Evaluation of fully-functionalized diazirine tags for chemical proteomic applications	44
Recent advances and perspectives on supramolecular radical cages	44
Challenges and prospects of ambient hybrid solar cell applications	44