Journal of Physical Chemistry Letters

Article	Citations
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation	349
The Bending Mode of Water: A Powerful Probe for Hydrogen Bond Structure of Aqueous Systems	179
Strong Electric Field Observed at the Interface of Aqueous Microdroplets	167
Unraveling the Near-Unity Narrow-Band Green Emission in Zero-Dimensional Mn2+-Based Metal Halides: A Case Study of (C10H16N)2Zn1–xMn<	148
Is the Rigidity of SARS-CoV-2 Spike Receptor-Binding Motif the Hallmark for Its Enhanced Infectivity? Insights from All-Atom Simulations	141
Highly Efficient Self-Trapped Exciton Emission of a (MA)4Cu2Br6 Single Crystal	139
Experimental Realization of Diffusion with Stochastic Resetting	133
Tin versus Lead Redox Chemistry Modulates Charge Trapping and Self-Doping in Tin/Lead Iodide Perovskites	132
Efficient Energy Transfer in Te4+-Doped Cs2ZrCl6 Vacancy-Ordered Perovskites and Ultrahigh Moisture Stability via A-Site Rb-Alloying Strategy	130
High-Fidelity Potential Energy Surfaces for Gas-Phase and Gas–Surface Scattering Processes from Machine Learning	129
Chiral Molecules and the Spin Selectivity Effect	127
Critical Assessment of the Use of Excess Lead Iodide in Lead Halide Perovskite Solar Cells	117
Combining SchNet and SHARC: The SchNarc Machine Learning Approach for Excited-State Dynamics	114
In Silico Exploration of the Molecular Mechanism of Clinically Oriented Drugs for Possibly Inhibiting SARS-CoV-2’s Main Protease	113
Theoretical Understanding of Structure–Property Relationships in Luminescence of Carbon Dots	112
Tuning Transition Electric and Magnetic Dipole Moments: [7]Helicenes Showing Intense Circularly Polarized Luminescence	111
Discovery of COVID-19 Inhibitors Targeting the SARS-CoV-2 Nsp13 Helicase	106
Marangoni Effect-Driven Transfer and Compression at Three-Phase Interfaces for Highly Reproducible Nanoparticle Monolayers	106
Understanding the Stability of MAPbBr3 versus MAPbI3: Suppression of Methylammonium Migration and Reduction of Halide Migration	102
Elucidating Stress–Strain Relations of ZrB12 from First-Principles Studies	97
Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties	96
Data-Driven Collective Variables for Enhanced Sampling	96
The Bethe–Salpeter Equation Formalism: From Physics to Chemistry	96
On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations	96
Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga2SSe/CN vdW Heterostructures	96

Highly Luminescent Zero-Dimensional Organic Copper Halides for X-ray Scintillation	96
Ultrafast Hole Transfer and Carrier Transport Controlled by Nanoscale-Phase Morphology in Nonfullerene Organic Solar Cells	94
Broadband Ultraviolet Self-Powered Photodetector Constructed on Exfoliated β-Ga2O3/CuI Core–Shell Microwire Heterojunction with Superior Reliability	93
Inkjet-Printed Quantum Dot Color Conversion Films for High-Resolution and Full-Color Micro Light-Emitting Diode Displays	92
Orbital Optimized Density Functional Theory for Electronic Excited States	92
Ultra-Narrow-Band NIR Photomultiplication Organic Photodetectors Based on Charge Injection Narrowing	91
The Ground State Electronic Energy of Benzene	90
Comparing the Binding Interactions in the Receptor Binding Domains of SARS-CoV-2 and SARS-CoV	89
Self-Trapped Exciton Emission in a Zero-Dimensional (TMA)2SbCl5·DMF Single Crystal and Molecular Dynamics Simulation of Structural Stability	88
Synergistic Effect of Surface-Terminated Oxygen Vacancy and Single-Atom Catalysts on Defective MXenes for Efficient Nitrogen Fixation	88
Pb-Based Perovskite Solar Cells and the Underlying Pollution behind Clean Energy: Dynamic Leaching of Toxic Substances from Discarded Perovskite Solar Cells	87
Halide Perovskite Nanocrystal Photocatalysts for CO2 Reduction: Successes and Challenges	87
Ultrafast Dynamics of Self-Trapped Excitons in Lead-Free Perovskite Nanocrystals	84
Atom-Pair Catalysts Supported by N-Doped Graphene for the Nitrogen Reduction Reaction: d-Band Center-Based Descriptor	83
Machine-Learning-Accelerated Catalytic Activity Predictions of Transition Metal Phthalocyanine Dual-Metal-Site Catalysts for CO2 Reduction	83
Ultrafast Excited-State Localization in Cs2AgBiBr6 Double Perovskite	83
Lattice Oxygen Exchange in Rutile IrO2 during the Oxygen Evolution Reaction	81
Penta-BCN: A New Ternary Pentagonal Monolayer with Intrinsic Piezoelectricity	81
Excitation-Dependent Triplet–Singlet Intensity from Organic Host–Guest Materials: Tunable Color, White-Light Emission, and Room-Temperature Phosphorescence	81
Strain and Charge Doping Fingerprints of the Strong Interaction between Monolayer MoS2 and Gold	80
Ultrafast Speed, Dark Current Suppression, and Self-Powered Enhancement in TiO2-Based Ultraviolet Photodetectors by Organic Layers and Ag Nanowires Regulation	80
Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies	80
High-Performance Deep Ultraviolet Photodetector Based on a One-Dimensional Lead-Free Halide Perovskite CsCu2I3 Film with High Stability	79
Beryllene: A Promising Anode Material for Na- and K-Ion Batteries with Ultrafast Charge/Discharge and High Specific Capacity	79
Modulation of Thermally Stable Photoluminescence in Cr3+-Based Near-Infrared Phosphors	79
Multiple Self-Trapped Emissions in the Lead-Free Halide Cs3Cu2I5	78
Kobophenol A Inhibits Binding of Host ACE2 Receptor with Spike RBD Domain of SARS-CoV-2, a Lead Compound for Blocking COVID-19	76
Beyond Impedance Spectroscopy of Perovskite Solar Cells: Insights from the Spectral Correlation of the Electrooptical Frequency Techniques	76
Terahertz Wave Accelerates DNA Unwinding: A Molecular Dynamics Simulation Study	76
Highly Stable Red Quantum Dot Light-Emitting Diodes with Long T95 Operation Lifetimes	76
Repositioning of 8565 Existing Drugs for COVID-19	75
In Situ Irradiated X-ray Photoelectron Spectroscopy Investigation on Electron Transfer Mechanism in S-Scheme Photocatalyst	74
Organic Room-Temperature Phosphorescent Materials: From Static to Dynamic	72
The Origin of Mo2C Films for Surface-Enhanced Raman Scattering Analysis: Electromagnetic or Chemical Enhancement?	72
What Happens When Halide Perovskites Meet with Water?	72
Highly Luminescent and Stable CsPbI3 Perovskite Nanocrystals with Sodium Dodecyl Sulfate Ligand Passivation for Red-Light-Emitting Diodes	72
Screening a Suitable Mo Form Supported on Graphdiyne for Effectively Electrocatalytic N2 Reduction Reaction: From Atomic Catalyst to Cluster Catalyst	72
Nanoconfined Fluids: What Can We Expect from Them?	71
Grain Size Influences Activation Energy and Migration Pathways in MAPbBr3 Perovskite Solar Cells	71
Efficient and Stable Perovskite Solar Cells Enabled by Dicarboxylic Acid-Supported Perovskite Crystallization	70
Theoretical Exploration of Electrochemical Nitrate Reduction Reaction Activities on Transition-Metal-Doped h-BP	70
Realizing Tunable White Light Emission in Lead-Free Indium(III) Bromine Hybrid Single Crystals through Antimony(III) Cation Doping	70
The Origin of the Constant Phase Element	70
Mechanisms of SARS-CoV-2 Evolution Revealing Vaccine-Resistant Mutations in Europe and America	69
Effect of Perovskite Thickness on Electroluminescence and Solar Cell Conversion Efficiency	68
Facets and Defects in Perovskite Nanocrystals for Photocatalytic CO2 Reduction	67
Bandgap Engineering of Lead-Free Double Perovskite Cs2AgInCl6 Nanocrystals via Cu2+-Doping	67
Descriptor-Based Design Principle for Two-Dimensional Single-Atom Catalysts: Carbon Dioxide Electroreduction	66
Dynamic Nuclear Polarization Enhancement of 200 at 21.15 T Enabled by 65 kHz Magic Angle Spinning	65
Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials	65

Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties	64
Regulating Electronic Spin Moments of Single-Atom Catalyst Sites via Single-Atom Promoter Tuning on S-Vacancy MoS2 for Efficient Nitrogen Fixation	63
Negative Capacitance and Inverted Hysteresis: Matching Features in Perovskite Solar Cells	62
Perovskite-Type 2D Materials for High-Performance Photodetectors	62
Dynamics of Photogenerated Charge Carriers in Inorganic/Organic S-Scheme Heterojunctions	62
Negligible Effect of Vibrational Polaritons on Chemical Reaction Rates via the Density of States Pathway	62
Nuclear Quantum Effects Largely Influence Molecular Dissociation and Proton Transfer in Liquid Water under an Electric Field	62
Co-Doped Ni3N Nanosheets with Electron Redistribution as Bifunctional Electrocatalysts for Efficient Water Splitting	62
Structure of Furin Protease Binding to SARS-CoV-2 Spike Glycoprotein and Implications for Potential Targets and Virulence	61
Two Origins of Broadband Emission in Multilayered 2D Lead Iodide Perovskites	61
Anomalous Octahedron Distortion of Bi-Alloyed Cs2AgInCl6 Crystal via XRD, Raman, Huang–Rhys Factor, and Photoluminescence	60
Omicron BA.2 (B.1.1.529.2): High Potential for Becoming the Next Dominant Variant	60
Electro-Reforming Polyethylene Terephthalate Plastic to Co-Produce Valued Chemicals and Green Hydrogen	60
Decoding Asymptomatic COVID-19 Infection and Transmission	60
Tuning the Catalytic Properties of UiO-66 Metal–Organic Frameworks: From Lewis to Defect-Induced Brønsted Acidity	60
Facile Strategy for Facet Competition Management to Improve the Performance of Perovskite Single-Crystal X-ray Detectors	60
Structure of the SARS-CoV-2 Nsp1/5′-Untranslated Region Complex and Implications for Potential Therapeutic Targets, a Vaccine, and Virulence	59
A Symmetry-Breaking Phase in Two-Dimensional FeTe2 with Ferromagnetism above Room Temperature	59
Lead-Free Metal Halide Perovskites and Perovskite Derivatives as an Environmentally Friendly Emitter for Light-Emitting Device Applications	59
Ultrastrong Red Circularly Polarized Luminescence Promoted from Chiral Transfer and Intermolecular Förster Resonance Energy Transfer in Ternary Chiral Emissive Nematic Liquid Crystals	58
Lead-Free Small-Bandgap Cs2CuSbCl6 Double Perovskite Nanocrystals	58
Unveiling Potential Dependence in NO Electroreduction to Ammonia	58
Toward Quantitative Prediction of Fluorescence Quantum Efficiency by Combining Direct Vibrational Conversion and Surface Crossing: BODIPYs as an Example	57
Zero-Dimensional Lead-Free FA3Bi2I9 Single Crystals for High-Performance X-ray Detection	57
Are Radicals Formed During Anion-Exchange Membrane Fuel Cell Operation?	57
In Situ Growth of 3D/2D (CsPbBr3/CsPb2Br5) Perovskite Heterojunctions toward Optoelectronic Devices	57
Slow Passivation and Inverted Hysteresis for Hybrid Tin Perovskite Solar Cells Attaining 13.5% via Sequential Deposition	57
Organics-Coated Nanoclays Further Promote Hydrate Formation Kinetics	57
Computational Screening of High Activity and Selectivity TM/g-C3N4 Single-Atom Catalysts for Electrocatalytic Reduction of Nitrates to Ammonia	57
Origins of Visible and Near-Infrared Emissions in [Au25(SR)18]− Nanoclusters	57
Reversible Luminescent Vapochromism of a Zero-Dimensional Sb3+-Doped Organic–Inorganic Hybrid	56
One-Step Green Solvothermal Synthesis of Full-Color Carbon Quantum Dots Based on a Doping Strategy	56
Engineering Mechanical Compliance of an Organic Compound toward Flexible Crystal Lasing Media	56
Mechanochemistry as a Green Route: Synthesis, Thermal Stability, and Postsynthetic Reversible Phase Transformation of Highly-Luminescent Cesium Copper Halides	56
Electrically Conductive Coordination Polymers for Electronic and Optoelectronic Device Applications	56
Two-Dimensional Boron Phosphide/MoGe2N4 van der Waals Heterostructure: A Promising Tunable Optoelectronic Material	55
Surface Plasmon–Photon Coupling in Lanthanide-Doped Nanoparticles	55
Charge-Carrier Trapping Dynamics in Bismuth-Doped Thin Films of MAPbBr3 Perovskite	55
Energy-Funneling Process in Quasi-2D Perovskite Light-Emitting Diodes	55
Revealing the Hidden Sensitivity of Intrinsically Disordered Proteins to their Chemical Environment	55
Water-Stable Zero-Dimensional (C4H9)4NCuCl2 Single Crystal with Highly Efficient Broadband Green Emission	55
Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks	55
Role of Ions on the Surface-Bound Water Structure at the Silica/Water Interface: Identifying the Spectral Signature of Stability	55
High-Throughput Computational Screening of Two-Dimensional Semiconductors	55
Defect-Related Broadband Emission in Two-Dimensional Lead Bromide Perovskite Microsheets	54
Machine Learning Force Fields: Recent Advances and Remaining Challenges	54
Structurally Tunable Two-Dimensional Layered Perovskites: From Confinement and Enhanced Charge Transport to Prolonged Hot Carrier Cooling Dynamics	54
Reorganization of Interfacial Water by an Amphiphilic Cationic Surfactant Promotes CO2 Reduction	54
Indentation Strengths of Zirconium Diboride: Intrinsic versus Extrinsic Mechanisms	54
Interfacial Electronic Properties and Tunable Contact Types in Graphene/Janus MoGeSiN4 Heterostructures	54
Property-Oriented Material Design Based on a Data-Driven Machine Learning Technique	53
Improving Enzyme Catalytic Efficiency by Co-operative Vibrational Strong Coupling of Water	53
Quantum Effects in Chemical Reactions under Polaritonic Vibrational Strong Coupling	53
Confined Water’s Dielectric Constant Reduction Is Due to the Surrounding Low Dielectric Media and Not to Interfacial Molecular Ordering	53
Aptamer Conjugated Gold Nanostar-Based Distance-Dependent Nanoparticle Surface Energy Transfer Spectroscopy for Ultrasensitive Detection and Inactivation of Corona Virus	53
Data-Driven Photoluminescence Tuning in Eu2+-Doped Phosphors	52
Novel Coronavirus Polymerase and Nucleotidyl-Transferase Structures: Potential to Target New Outbreaks	52
Driving Forces and Routes for Aggregation-Induced Emission-Based Highly Luminescent Metal Nanocluster Assembly	52
Continuously Graded Quantum Dots: Synthesis, Applications in Quantum Dot Light-Emitting Diodes, and Perspectives	52
Dark Self-Healing-Mediated Negative Photoconductivity of a Lead-Free Cs3Bi2Cl9 Perovskite Single Crystal	52
Origin of Luminescence in Sb3+- and Bi3+-Doped Cs2SnCl6 Perovskites: Excited State Relaxation and Spin–Orbit Coupling	52
Toward Engineering of Solution Microenvironments for the CO2 Reduction Reaction: Unraveling pH and Voltage Effects from a Combined Density-Functional–Continuum Theory	51
Wrapping Up Hydrophobic Hydration: Locality Matters	51
Band-Edge Orbital Engineering of Perovskite Semiconductors for Optoelectronic Applications	51
Tuning the Excitonic Properties of the 2D (PEA)2(MA)n−1PbnI3n+1 Perovskite Family via Quantum Confinement	50
Generic Structural Relaxation in Supercooled Liquids	50
ML-DTI: Mutual Learning Mechanism for Interpretable Drug–Target Interaction Prediction	50
Machine Learning Roadmap for Perovskite Photovoltaics	50
Size-Dependent Pt-TiO2 Strong Metal–Support Interaction	49
Liquid–Liquid Phase Separation of Tau Protein Is Encoded at the Monomeric Level	49
Halide Perovskites for Memristive Data Storage and Artificial Synapses	49
Mn2+–Mn2+ Magnetic Coupling Effect on Photoluminescence Revealed by Photomagnetism in CsMnCl3	49
Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules	49
Binding Interactions between Receptor-Binding Domain of Spike Protein and Human Angiotensin Converting Enzyme-2 in Omicron Variant	49
Anisotropic Janus SiP2 Monolayer as a Photocatalyst for Water Splitting	49
Highly Efficient Near-Infrared Thermally Activated Delayed Fluorescence Molecules via Acceptor Tuning: Theoretical Molecular Design and Experimental Verification	48
Quantum Dot Photocatalysts for Organic Transformations	48
Molecular Nanomagnets as Qubits with Embedded Quantum-Error Correction	48
Tuning the Carrier Lifetime in Black Phosphorene through Family Atom Doping	48
Real-Time Time-Dependent Nuclear−Electronic Orbital Approach: Dynamics beyond the Born–Oppenheimer Approximation	48

Excited-State Symmetry-Breaking Charge Separation Dynamics in Multibranched Perylene Diimide Molecules	48
Advancing Physical Chemistry with Machine Learning	48
Efficient and Stable MAPbI3-Based Perovskite Solar Cells Using Polyvinylcarbazole Passivation	48
Unraveling the Mechanism for Tuning the Fluorescence of Fluorescein Derivatives: The Role of the Conical Intersection and nπ* State	47
BaZrS3 Chalcogenide Perovskite Thin Films by H2S Sulfurization of Oxide Precursors	47
Dual Role of Quantum Dots as Color Conversion Layer and Suppression of Input Light for Full-Color Micro-LED Displays	47
Achieving Purely Organic Room-Temperature Phosphorescence Mediated by a Host–Guest Charge Transfer State	47
Progress and Perspective on Carbon-Based Nanozymes for Peroxidase-like Applications	47
Optimization of High-Entropy Alloy Catalyst for Ammonia Decomposition and Ammonia Synthesis	47
Induction of Co2P Growth on a MXene (Ti3C2Tx)-Modified Self-Supporting Electrode for Efficient Overall Water Splitting	47
Halide Perovskites for Resistive Switching Memory	47
Revealing Excitonic Phonon Coupling in (PEA)2(MA)n−1PbnI3n+1 2D Layered Perovskites	47
Are Heptazine-Based Organic Light-Emitting Diode Chromophores Thermally Activated Delayed Fluorescence or Inverted Singlet–Triplet Systems?	46
Photoprotecting Uracil by Coupling with Lossy Nanocavities	46
Insight into Adsorption Performance and Mechanism on Efficient Removal of Methylene Blue by Accordion-like V2CTx MXene	46
Advances and New Challenges to Bimolecular Reaction Dynamics Theory	46
Toward Rational Design of Single-Atom Catalysts	46
Identifying Metallic Transition-Metal Dichalcogenides for Hydrogen Evolution through Multilevel High-Throughput Calculations and Machine Learning	46
Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra	46
Quantitative Structure-Based Prediction of Electron Spin Decoherence in Organic Radicals	46
Artificial Photosynthesis over Metal Halide Perovskites: Achievements, Challenges, and Prospects	46
Correction to “Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation”	45
Universal Machine Learning Interatomic Potentials: Surveying Solid Electrolytes	45
Combining Machine Learning Potential and Structure Prediction for Accelerated Materials Design and Discovery	45
Aggregation-Enhanced Thermally Activated Delayed Fluorescence Efficiency for Two-Coordinate Carbene–Metal–Amide Complexes: A QM/MM Study	45
Direct Observation of the Exciton Self-Trapping Process in CsCu2I3 Thin Films	45
Universal Size-Dependent Stokes Shifts in Lead Halide Perovskite Nanocrystals	45
Which Multi-Heme Protein Complex Transfers Electrons More Efficiently? Comparing MtrCAB from Shewanella with OmcS from Geobacter	45
Polarized Fock States and the Dynamical Casimir Effect in Molecular Cavity Quantum Electrodynamics	45
1D α-Fe2O3/ZnO Junction Arrays Modified by Bi as Photocathode: High Efficiency in Photoelectrochemical Reduction of CO2 to HCOOH	45
Stabilization by Configurational Entropy of the Cu(II) Active Site during CO Oxidation on Mg0.2Co0.2Ni0.2Cu0.2Zn0.2O	45
Visualizing Phase Boundaries with Electrogenerated Chemiluminescence	45
Yttrium–Sodium Halides as Promising Solid-State Electrolytes with High Ionic Conductivity and Stability for Na-Ion Batteries	44
Normal-Incidence-Excited Strong Coupling between Excitons and Symmetry-Protected Quasi-Bound States in the Continuum in Silicon Nitride–WS2 Heterostructures at Room Temperature	44
Recent Advances and Applications of Inorganic Electrides	44
Theoretical Design of Functionalized Gold Nanoparticles as Antiviral Agents against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)	44
Photogenerated-Carrier Separation and Transfer in Two-Dimensional Janus Transition Metal Dichalcogenides and Graphene van der Waals Sandwich Heterojunction Photovoltaic Cells	44
Machine Learning: A New Paradigm in Computational Electrocatalysis	44
Significant Impact of Exposed Facets on the BiVO4 Material Performance for Photocatalytic Water Splitting Reactions	44
The DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium–Metal Anode Surface	44
Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors	44
The Limit of Spin Lifetime in Solid-State Electronic Spins	44
High-Stable X-ray Imaging from All-Inorganic Perovskite Nanocrystals under a High Dose Radiation	43
Life on the Urbach Edge	43
Direct Evidence of Visible Light-Induced Homolysis in Chlorobis(2,9-dimethyl-1,10-phenanthroline)copper(II)	43
Deposition Kinetics and Compositional Control of Vacuum-Processed CH3NH3PbI3 Perovskite	43
Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study	43
Understanding the Principles and Applications of Dual Z-Scheme Heterojunctions: How Far Can We Go?	43
Single-Protein Collapse Determines Phase Equilibria of a Biological Condensate	43
Two-Dimensional Biphenylene: A Graphene Allotrope with Superior Activity toward Electrochemical Oxygen Reduction Reaction	43
Understanding the Defect Properties of Quasi-2D Halide Perovskites for Photovoltaic Applications	43
Cobalt Catalysts Enable Selective Hydrogenation of CO2 toward Diverse Products: Recent Progress and Perspective	43
Bimetallic Phosphides for Hybrid Supercapacitors	42
Role of Cavity Losses on Nonadiabatic Couplings and Dynamics in Polaritonic Chemistry	42
Large Organic Cations in Quasi-2D Perovskites for High-Performance Light-Emitting Diodes	42
Role of Ions in Hydrogels with an Ionic Seebeck Coefficient of 52.9 mV K–1	42
Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV-2 Spike Protein to Human Angiotensin-Converting Enzyme 2	42
Machine Learning Reveals the Critical Interactions for SARS-CoV-2 Spike Protein Binding to ACE2	42
Entropy Reorders Polariton States	42
Two-Dimensional Carbon Allotropes and Nanoribbons based on 2,6-Polyazulene Chains: Stacking Stabilities and Electronic Properties	42
Significant Enhancement of Illumination Stability of Nonfullerene Organic Solar Cells via an Aqueous Polyethylenimine Modification	41
2D–3D Cs2PbI2Cl2–CsPbI2.5Br0.5 Mixed-Dimensional Films for All-Inorganic Perovskite Solar Cells with Enhanced Efficiency and Stability	41
Refining the Negative Differential Resistance Effect in a TiOx-Based Memristor	41
Pressure Effects on the Electronic and Optical Properties in Low-Dimensional Metal Halide Perovskites	41
In Situ Fabrication of Cs3Cu2I5: Tl Nanocrystal Films for High-Resolution and Ultrastable X-ray Imaging	41
Electroreduction Reaction Mechanism of Carbon Dioxide to C2 Products via Cu/Au Bimetallic Catalysis: A Theoretical Prediction	41
Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone	41
Efficient Charge Transport Enables High Efficiency in Dilute Donor Organic Solar Cells	41
Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme Proteins	41
Electric Field-Modulated Magnetic Phase Transition in van der Waals CrI3 Bilayers	41
Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials	41
Highly Selective Electrocatalytic Reduction of CO2 into Methane on Cu–Bi Nanoalloys	41
Two-Dimensional Gallium Oxide Monolayer for Gas-Sensing Application	41
Improved Doping and Optoelectronic Properties of Zn-Doped Cspbbr3 Perovskite through Mn Codoping Approach	41
Dynamics of Photoexcited Small Polarons in Transition-Metal Oxides	41
q-AQUA: A Many-Body CCSD(T) Water Potential, Including Four-Body Interactions, Demonstrates the Quantum Nature of Water from Clusters to the Liquid Phase	41
Photoinduced Dynamics of Charge Carriers in Metal Halide Perovskites from an Atomistic Perspective	41
Low-Power Memristor Based on Two-Dimensional Materials	41
Electrocatalytic Reduction of NO3– to Ultrapure Ammonia on {200} Facet Dominant Cu Nanodendrites with High Conversion Faradaic Efficiency	41
Unveiling Synergistic Effects of Interstitial Boron in Palladium-Based Nanocatalysts for Ethanol Oxidation Electrocatalysis	41
Graphitic Carbon Nitride Sheet Supported Single-Atom Metal-Free Photocatalyst for Oxygen Reduction Reaction: A First-Principles Analysis	41
Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening	40
Onion-Ring-like Carbon and Nitrogen from ZIF-8 on TiO2/Fe2O3 Nanostructure for Overall Electrochemical Water Splitting	40
Virtual Coformer Screening by Crystal Structure Predictions: Crucial Role of Crystallinity in Pharmaceutical Cocrystallization	40
Dual-Silicon-Doped Graphitic Carbon Nitride Sheet: An Efficient Metal-Free Electrocatalyst for Urea Synthesis	40
Chirality-Induced Spin–Orbit Coupling, Spin Transport, and Natural Optical Activity in Hybrid Organic–Inorganic Perovskites	40
Investigation on Low-Temperature Thermoelectric Properties of Ag2Se Polycrystal Fabricated by Using Zone-Melting Method	39
Ionization of Water as an Effect of Quantum Delocalization at Aqueous Electrode Interfaces	39
The Answer Lies in the Energy: How Simple Atomistic Molecular Dynamics Simulations May Hold the Key to Epitope Prediction on the Fully Glycosylated SARS-CoV-2 Spike Protein	39
Machine Learning-Assisted Development of Organic Solar Cell Materials: Issues, Analyses, and Outlooks	39
Controlling Structure and Properties of Vapor-Deposited Glasses of Organic Semiconductors: Recent Advances and Challenges	39
Organic Resonance Materials: Molecular Design, Photophysical Properties, and Optoelectronic Applications	39
Colorful Perovskite Solar Cells: Progress, Strategies, and Potentials	39
The Rise of Neural Networks for Materials and Chemical Dynamics	39
Friction Anisotropy of MoS2: Effect of Tip–Sample Contact Quality	39