Dapeng Cao
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Computer Science
Dapeng Cao's Degrees
- PhD Computer Science Stanford University
- Masters Computer Science University of California, Berkeley
- Bachelors Computer Science Tsinghua University
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(Suggest an Edit or Addition)Dapeng Cao's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Targeted synthesis of a porous aromatic framework with high stability and exceptionally high surface area. (2009) (1195)
- A universal principle for a rational design of single-atom electrocatalysts (2018) (858)
- ZIF-derived in situ nitrogen-doped porous carbons as efficient metal-free electrocatalysts for oxygen reduction reaction (2014) (619)
- Recent Progress in MOF‐Derived, Heteroatom‐Doped Porous Carbons as Highly Efficient Electrocatalysts for Oxygen Reduction Reaction in Fuel Cells (2018) (512)
- Nitrogen-doped graphene nanosheets as anode materials for lithium ion batteries: a first-principles study (2012) (465)
- Unveiling the high-activity origin of single-atom iron catalysts for oxygen reduction reaction (2018) (382)
- Highly efficient electrocatalysts for oxygen reduction based on 2D covalent organic polymers complexed with non-precious metals. (2014) (376)
- Flexible polydimethylsiloxane/multi-walled carbon nanotubes membranous metacomposites with negative permittivity (2017) (359)
- A facile and versatile method for preparation of colored TiO2 with enhanced solar-driven photocatalytic activity. (2014) (300)
- Porous covalent–organic materials: synthesis, clean energy application and design (2013) (289)
- An amino group functionalized metal–organic framework as a luminescent probe for highly selective sensing of Fe3+ ions (2014) (279)
- Nanoparticle dispersion and aggregation in polymer nanocomposites: insights from molecular dynamics simulation. (2011) (269)
- Nitrogen‐Doped Holey Graphitic Carbon from 2D Covalent Organic Polymers for Oxygen Reduction (2014) (266)
- Superior electromagnetic interference shielding 3D graphene nanoplatelets/reduced graphene oxide foam/epoxy nanocomposites with high thermal conductivity (2019) (250)
- Zeolitic imidazolate framework-derived nitrogen-doped porous carbons as high performance supercapacitor electrode materials (2015) (249)
- Metal-organic frameworks with incorporated carbon nanotubes: improving carbon dioxide and methane storage capacities by lithium doping. (2011) (245)
- Zeolitic imidazolate framework-8 as a luminescent material for the sensing of metal ions and small molecules (2011) (236)
- Lithium-doped 3D covalent organic frameworks: high-capacity hydrogen storage materials. (2009) (232)
- Single-atom cobalt electrocatalysts for foldable solid-state Zn-air battery (2018) (230)
- Heavy metal ion removal of wastewater by zeolite-imidazolate frameworks (2018) (222)
- Selective adsorption of carbon dioxide by carbonized porous aromatic framework (PAF) (2012) (213)
- MXenes for polymer matrix electromagnetic interference shielding composites: A review (2021) (210)
- Vertical CoP Nanoarray Wrapped by N,P‐Doped Carbon for Hydrogen Evolution Reaction in Both Acidic and Alkaline Conditions (2019) (204)
- Synthesis of luminescent covalent-organic polymers for detecting nitroaromatic explosives and small organic molecules. (2012) (192)
- Controllable etching of MoS2 basal planes for enhanced hydrogen evolution through the formation of active edge sites (2018) (186)
- Doping of alkali, alkaline-earth, and transition metals in covalent-organic frameworks for enhancing CO2 capture by first-principles calculations and molecular simulations. (2010) (184)
- Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture. (2015) (178)
- Molecular Dynamics Study on Nanoparticle Diffusion in Polymer Melts: A Test of the Stokes−Einstein Law (2008) (176)
- Cu,N-codoped Hierarchical Porous Carbons as Electrocatalysts for Oxygen Reduction Reaction. (2016) (156)
- Biomass-derived FeNi alloy and nitrogen-codoped porous carbons as highly efficient oxygen reduction and evolution bifunctional electrocatalysts for rechargeable Zn-air battery (2018) (152)
- Polymer‐based EMI shielding composites with 3D conductive networks: A mini‐review (2021) (150)
- A Rigid Nested Metal-Organic Framework Featuring a Thermoresponsive Gating Effect Dominated by Counterions. (2016) (145)
- ZIF-derived porous carbon: a promising supercapacitor electrode material (2014) (143)
- Optimization of Single-Walled Carbon Nanotube Arrays for Methane Storage at Room Temperature (2003) (138)
- Covalent-organic polymers for carbon dioxide capture (2012) (137)
- Well-defined two dimensional covalent organic polymers: rational design, controlled syntheses, and potential applications (2015) (137)
- Single‐Atom Ru Doping Induced Phase Transition of MoS 2 and S Vacancy for Hydrogen Evolution Reaction (2019) (134)
- CNT@Cu3(BTC)2 and Metal–Organic Frameworks for Separation of CO2/CH4 Mixture (2011) (134)
- Multiscale simulation and modelling of adsorptive processes for energy gas storage and carbon dioxide capture in porous coordination frameworks (2010) (130)
- Improved classical united-atom force field for imidazolium-based ionic liquids: tetrafluoroborate, hexafluorophosphate, methylsulfate, trifluoromethylsulfonate, acetate, trifluoroacetate, and bis(trifluoromethylsulfonyl)amide. (2011) (126)
- ZIF-derived nitrogen-doped porous carbons as highly efficient adsorbents for removal of organic compounds from wastewater (2017) (124)
- One-pot melamine derived nitrogen doped magnetic carbon nanoadsorbents with enhanced chromium removal (2016) (110)
- Highly sensitive and selective detection of 2,4,6-trinitrophenol using covalent-organic polymer luminescent probes (2015) (110)
- Biomass-derived nitrogen-doped porous carbons (NPC) and NPC/ polyaniline composites as high performance supercapacitor materials (2018) (103)
- Amino-Functionalized Luminescent Metal-Organic Framework Test Paper for Rapid and Selective Sensing of SO2 Gas and Its Derivatives by Luminescence Turn-On Effect. (2018) (102)
- Co,N-codoped nanotube/graphene 1D/2D heterostructure for efficient oxygen reduction and hydrogen evolution reactions (2018) (101)
- Adsorption Removal of Pollutant Dyes in Wastewater by Nitrogen-doped Porous Carbons Derived from Natural Leaves (2018) (101)
- Constructing interconnected spherical hollow conductive networks in silver platelets/reduced graphene oxide foam/epoxy nanocomposites for superior electromagnetic interference shielding effectiveness. (2019) (100)
- Adsorption and Diffusion of Shale Gas Reservoirs in Modeled Clay Minerals at Different Geological Depths (2014) (98)
- Preparation and characterization of zinc sulfide nanoparticles under high-gravity environment (2004) (96)
- High-Capacity Hydrogen Storage in Porous Aromatic Frameworks with Diamond-like Structure (2010) (93)
- Silicon Nanotube as a Promising Candidate for Hydrogen Storage: From the First Principle Calculations to Grand Canonical Monte Carlo Simulations (2008) (92)
- High uptakes of methane in Li-doped 3D covalent organic frameworks. (2010) (92)
- Polymer-nanoparticle interfacial behavior revisited: a molecular dynamics study. (2011) (90)
- Adsorption of CO2, CH4, CO2/N2 and CO2/CH4 in novel activated carbon beads: Preparation, measurements and simulation (2011) (86)
- Postsynthetic Lithium Modification of Covalent-Organic Polymers for Enhancing Hydrogen and Carbon Dioxide Storage (2012) (86)
- Nitrogen-doped graphitic carbons with encapsulated CoNi bimetallic nanoparticles as bifunctional electrocatalysts for rechargeable Zn–Air batteries (2019) (85)
- Metal-organic framework as luminescence turn-on sensor for selective detection of metal ions: Absorbance caused enhancement mechanism (2018) (83)
- Color tunable porous organic polymer luminescent probes for selective sensing of metal ions and nitroaromatic explosives (2015) (83)
- Molecular dynamics simulation for insight into microscopic mechanism of polymer reinforcement. (2011) (80)
- Metal (Pd, Pt)-decorated carbon nanotubes for CO and NO sensing (2011) (80)
- Covalent organic polymer supported palladium catalysts for CO oxidation. (2013) (78)
- Local structure evolution and its connection to thermodynamic and transport properties of 1-butyl-3-methylimidazolium tetrafluoroborate and water mixtures by molecular dynamics simulations. (2012) (77)
- Flame-Retardant Polypropylene/Multiwall Carbon Nanotube Nanocomposites: Effects of Surface Functionalization and Surfactant Molecular Weight (2014) (76)
- Nanoparticle hardness controls the internalization pathway for drug delivery. (2015) (72)
- Facile preparation of high-capacity hydrogen storage metal-organic frameworks: A combination of microwave-assisted solvothermal synthesis and supercritical activation (2010) (72)
- A Novel Zr-MOF as Fluorescence Turn-On Probe for Real-Time Detecting H2 S Gas and Fingerprint Identification. (2018) (72)
- Nitrogen and Fluorine-Codoped Porous Carbons as Efficient Metal-Free Electrocatalysts for Oxygen Reduction Reaction in Fuel Cells. (2017) (72)
- Molecular simulation of displacement of shale gas by carbon dioxide at different geological depths (2016) (72)
- Computational screening of porous carbons, zeolites, and metal organic frameworks for desulfurization and decarburization of biogas, natural gas, and flue gas (2013) (71)
- Self-diffusion of methane in single-walled carbon nanotubes at sub- and supercritical conditions. (2004) (71)
- Hydrogen Adsorption Storage on Single-Walled Carbon Nanotube Arrays by a Combination of Classical Potential and Density Functional Theory (2003) (70)
- Active Site Identification and Evaluation Criteria of In Situ Grown CoTe and NiTe Nanoarrays for Hydrogen Evolution and Oxygen Evolution Reactions (2019) (70)
- Significantly enhanced energy density of magnetite/polypyrrole nanocomposite capacitors at high rates by low magnetic fields (2018) (69)
- Porous covalent organic polymers as luminescent probes for highly selective sensing of Fe3+ and chloroform: Functional group effects (2016) (68)
- Computer simulations for the adsorption and separation of CO2/CH4/H2/N2 gases by UMCM-1 and UMCM-2 metal organic frameworks (2011) (68)
- Functional Group Modification of Metal–Organic Frameworks for CO2 Capture (2012) (67)
- Modeling the selectivity of activated carbons for efficient separation of hydrogen and carbon dioxide (2005) (64)
- Density functional theory for semiflexible and cyclic polyatomic fluids. (2004) (64)
- Lithium doping on metal-organic frameworks for enhancing H2 Storage (2012) (62)
- Phosphorous–Nitrogen‐Codoped Carbon Materials Derived from Metal–Organic Frameworks as Efficient Electrocatalysts for Oxygen Reduction Reactions (2016) (62)
- Molecular Sizes and Antibacterial Performance Relationships of Flexible Ionic Liquid Derivatives. (2020) (62)
- Carbon Dioxide Capture by PAFs and an Efficient Strategy To Fast Screen Porous Materials for Gas Separation (2013) (59)
- Understanding the Mechanism of Photocatalysis Enhancements in the Graphene-like Semiconductor Sheet/TiO2 Composites (2014) (58)
- Design of the Alkali-Metal-Doped WO3 as a Near-Infrared Shielding Material for Smart Window (2014) (57)
- Time-Temperature and Time-Concentration Superposition of Nanofilled Elastomers: A Molecular Dynamics Study (2009) (56)
- Improving Energy Conversion Efficiency of Dye-Sensitized Solar Cells by Modifying TiO2 Photoanodes with Nitrogen-Reduced Graphene Oxide (2014) (56)
- Time-dependent density functional theory for ion diffusion in electrochemical systems (2014) (55)
- Static, rheological and mechanical properties of polymer nanocomposites studied by computer modeling and simulation. (2009) (54)
- Capture of trace sulfur gases from binary mixtures by single-walled carbon nanotube arrays: a molecular simulation study. (2011) (54)
- Kinetic Charging Inversion in Ionic Liquid Electric Double Layers. (2014) (54)
- Surface forces between telechelic brushes revisited: the origin of a weak attraction. (2006) (53)
- Revisiting density functionals for the primitive model of electric double layers. (2014) (52)
- Core/shell Template-derived Co, N-doped Carbon Bifunctional Electrocatalysts for Rechargeable Zn-air Battery (2019) (52)
- Revisiting the dispersion mechanism of grafted nanoparticles in polymer matrix: a detailed molecular dynamics simulation. (2011) (51)
- Density-functional theory and Monte Carlo simulation for the surface structure and correlation functions of freely jointed Lennard-Jones polymeric fluids. (2005) (51)
- Poly(vinylidene fluoride) derived fluorine-doped magnetic carbon nanoadsorbents for enhanced chromium removal (2017) (50)
- Molecular Dynamics Simulation of Diffusion of Shale Oils in Montmorillonite (2016) (50)
- Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing (2010) (50)
- The Role of Shape Complementarity in the Protein-Protein Interactions (2013) (50)
- Highly selective detection of picric acid from multicomponent mixtures of nitro explosives by using COP luminescent probe (2017) (48)
- Li-Doped and Nondoped Covalent Organic Borosilicate Framework for Hydrogen Storage (2010) (48)
- Effect of Li Doping on Diffusion and Separation of Hydrogen and Methane in Covalent Organic Frameworks (2012) (48)
- Facile preparation of biomass-derived bifunctional electrocatalysts for oxygen reduction and evolution reactions (2018) (48)
- Determination of pore size distribution and adsorption of methane and CCl4 on activated carbon by molecular simulation (2002) (47)
- Microstructure of block copolymers near selective surfaces: Theoretical predictions and configurational-bias Monte Carlo simulation (2005) (46)
- Synthesis of Cu@Pd core-shell nanowires with enhanced activity and stability for formic acid oxidation (2014) (44)
- SiH/TiO2 and GeH/TiO2 Heterojunctions: Promising TiO2-based Photocatalysts under Visible Light (2014) (44)
- Hydrogen Storage in Mesoporous Coordination Frameworks: Experiment and Molecular Simulation (2009) (43)
- LithiumhDoped 3D Covalent Organic Frameworks: HighhCapacity Hydrogen Storage Materials (2009) (43)
- Designing a thermo-switchable channel for nanofluidic controllable transportation. (2011) (43)
- Absorption competition quenching mechanism of porous covalent organic polymer as luminescent sensor for selective sensing Fe3 (2017) (42)
- Adsorption and separation of CH4/CO2/N2/H2/CO mixtures in hexagonally ordered carbon nanopipes CMK-5 (2011) (41)
- Toughening of polypropylene–ethylene copolymer with nanosized CaCO3 and styrene–butadiene–styrene (2004) (40)
- Hydrogen Production via Efficient Formic Acid Decomposition: Engineering the Surface Structure of Pd-Based Alloy Catalysts by Design (2018) (40)
- Effect of tail architecture on self-assembly of amphiphiles for polymeric micelles. (2009) (40)
- Molecular Simulation of Novel Carbonaceous Materials for Hydrogen Storage (2004) (38)
- Layering, condensation, and evaporation of short chains in narrow slit pores. (2005) (38)
- Adsorption of carbon dioxide of 1-site and 3-site models in pillared clays: a Gibbs ensemble Monte Carlo simulation. (2007) (38)
- Density functional theory for adsorption of colloids on the polymer-tethered surfaces: effect of polymer chain architecture. (2009) (37)
- Selective adsorption of olefin–paraffin on diamond-like frameworks: diamondyne and PAF-302 (2013) (37)
- Nitrogen-doped porous carbons with ultrahigh specific surface area as bifunctional materials for dye removal of wastewater and supercapacitors (2018) (37)
- Existence of a Glassy Layer in the Polymer-Nanosheet Interface: Evidence from Molecular Dynamics (2014) (37)
- Adsorption of sodium salt of poly(acrylic) acid (PAANa) on nano-sized CaCO3 and dispersion of nano-sized CaCO3 in water (2004) (37)
- Probing the Structural Transition Kinetics and Charge Compensation of P2-Na0.78Al0.05Ni0.33Mn0.60O2 Cathode for Sodium Ion Batteries. (2019) (37)
- Paraffin/polyethylene/graphite composite phase change materials with enhanced thermal conductivity and leakage-proof (2021) (37)
- Storage of hydrogen in single-walled carbon nanotube bundles with optimized parameters: Effect of external surfaces (2007) (37)
- Li(12)Si(60)H(60) fullerene composite: a promising hydrogen storage medium. (2009) (37)
- Screening donor groups of organic dyes for dye-sensitized solar cells (2015) (36)
- Two-dimensional graphitic C3N5 materials: promising metal-free catalysts and CO2 adsorbents (2018) (36)
- Adsorption and selectivity of CH4/CO2 in functional group rich organic shales (2017) (36)
- Synthesis of thermosensitive micelles based on poly(N-isopropylacrylamide) and poly(l-alanine) for controlled release of adriamycin (2010) (36)
- A hybrid method for predicting the microstructure of polymers with complex architecture: combination of single-chain simulation with density functional theory. (2006) (35)
- Porous organic polymer nanotubes as luminescent probe for highly selective and sensitive detection of Fe3+ (2017) (35)
- Surface segregation of Ag–Cu–Au trimetallic clusters (2007) (35)
- COMPUTATIONAL SIMULATION OF ELASTOMER NANOCOMPOSITES: CURRENT PROGRESS AND FUTURE CHALLENGES (2012) (35)
- Grand canonical Monte Carlo simulation for determination of optimum parameters for adsorption of supercritical methane in pillared layered pores. (2002) (34)
- In situ preparation of WO3/g-C3N4 composite and its enhanced photocatalytic ability, a comparative study on the preparation methods of chemical composite and mechanical mixing (2019) (34)
- Molecular dynamics simulation of dispersion and aggregation kinetics of nanorods in polymer nanocomposites (2014) (34)
- Rational Design of Dithienopicenocarbazole-based Dyes and a Prediction of their Energy-Conversion Efficiency Characteristics for Dye-Sensitized Solar Cells (2018) (33)
- Static and dynamic properties of model elastomer with various cross-linking densities: a molecular dynamics study. (2009) (33)
- Diffusion and Separation of H2, CH4, CO2, and N2 in Diamond-Like Frameworks (2015) (33)
- Regioselective Functionalization of Stable BN-Modified Luminescent Tetraphenes for High-Resolution Fingerprint Imaging. (2019) (33)
- Heterogeneity Characterization of Ordered Mesoporous Carbon Adsorbent CMK-1 for Methane and Hydrogen Storage: GCMC Simulation and Comparison with Experiment (2008) (33)
- Enhanced near-infrared shielding ability of (Li,K)-codoped WO3 for smart windows: DFT prediction validated by experiment (2016) (32)
- Computational Study on Purification of CO2 from Natural Gas by C60 Intercalated Graphite (2010) (32)
- Structural transition and melting of onion-ring Pd–Pt bimetallic clusters (2008) (32)
- A porous diamond carbon framework: a new carbon allotrope with extremely high gas adsorption and mechanical properties (2013) (31)
- Novel Chemical Sensor for CO and NO: Silicon Nanotube (2011) (31)
- Understanding Photoelectrochemical Properties of B–N Codoped Anatase TiO2 for Solar Energy Conversion (2013) (30)
- Polyaniline-coated Ru/Ni(OH)2 nanosheets for hydrogen evolution reaction over a wide pH range (2019) (30)
- Density functional theory for predicting polymeric forces against surface fouling (2010) (30)
- Uniaxial deformation of nanorod filled polymer nanocomposites: a coarse-grained molecular dynamics simulation. (2014) (30)
- A spontaneous penetration mechanism of patterned nanoparticles across a biomembrane. (2014) (30)
- ZIF-Derived Nitrogen-Doped Porous Carbons for Xe Adsorption and Separation (2016) (29)
- Conformation of a Spherical Polyelectrolyte Brush in the Presence of Oppositely Charged Linear Polyelectrolytes (2008) (29)
- Adsorption and Separation of Xe in Metal–Organic Frameworks and Covalent–Organic Materials (2014) (28)
- A Three-Dimensional sp2 Carbon-Conjugated Covalent Organic Framework. (2021) (27)
- Monte Carlo data of dilute solutions of large spheres in binary hard sphere mixtures (2000) (27)
- Experiment, molecular simulation and density functional theory for investigation of fluid confined in MCM-41 (2004) (26)
- Porous organic polymers as a platform for sensing applications. (2022) (26)
- PAF-derived nitrogen-doped 3D Carbon Materials for Efficient Energy Conversion and Storage (2015) (26)
- A contact-corrected density functional theory for electrolytes at an interface. (2014) (26)
- Adsorption and dissociation of ammonia on clean and metal-covered TiO2 rutile (110) surfaces: A comparative DFT study (2011) (25)
- Unlocking the potential of P3 structure for practical Sodium-ion batteries by fabricating zero strain framework for Na+ intercalation (2021) (25)
- Enhanced photoelectrochemical performance of anatase TiO2 by metal-assisted S–O coupling for water splitting (2013) (25)
- Computer Screening of Dopants for the Development of New SnO2-Based Transparent Conducting Oxides (2014) (25)
- Surface-induced phase transitions in ultrathin films of block copolymers. (2005) (25)
- Physically Adsorbed Metal Ions in Porous Supports as Electrocatalysts for Oxygen Evolution Reaction (2020) (25)
- Advances in Template Prepared Nano-oxides and Their Applications: Polluted Water Treatment, Energy, Sensing and Biomedical Drug Delivery. (2020) (25)
- A DIH-based equation for separation of CO2–CH4 in metal–organic frameworks and covalent–organic materials (2014) (25)
- Molecular dynamics simulation of the conductivity mechanism of nanorod filled polymer nanocomposites. (2015) (24)
- Vanadium-based cathodes for aqueous zinc-ion batteries: Mechanism, design strategies and challenges (2022) (24)
- Size effect on the adsorption and dissociation of CO2 on Co nanoclusters (2017) (23)
- Atomistic Modeling of Multishell Onion-Ring Bimetallic Nanowires and Clusters (2008) (23)
- Aggregation of polymer-grafted nanoparticles in good solvents: a hierarchical modeling method. (2011) (23)
- Density functional theory for a primitive model of nanoparticle-block copolymer mixtures. (2007) (22)
- Grand canonical Monte Carlo simulation of methane–carbon dioxide mixtures on ordered mesoporous carbon CMK-1 (2009) (22)
- Fluorescent polymer nanotubes as bifunctional materials for selective sensing and fast removal of picric acid (2018) (22)
- Size-Dependent Facilitation of Cancer Cell Targeting by Proteins Adsorbed on Nanoparticles. (2016) (21)
- Unexpected highly reversible topotactic CO2 sorption/desorption capacity for potassium dititanate (2016) (21)
- Sulfur, Nitrogen and Fluorine Triple‐Doped Metal‐Free Carbon Electrocatalysts for the Oxygen Reduction Reaction (2018) (21)
- Luminescent porous organic polymer nanotubes for highly selective sensing of H2S (2017) (21)
- The structure, energetics and thermal evolution of SiGe nanotubes (2009) (20)
- Theoretical study of cooperativity in multivalent polymers for colloidal stabilization. (2005) (20)
- Computer simulation of adsorption of CCl4 in activated carbon and layered pillared materials at ambient temperature (2002) (20)
- Selective capture of trace sulfur gas by porous covalent-organic materials (2015) (20)
- Dynamic separation of Xe and Kr by metal-organic framework and covalent-organic materials: a comparison with activated charcoal (2016) (20)
- Designing triphenylamine derivative dyes for highly effective dye-sensitized solar cells with near-infrared light harvesting up to 1100 nm (2014) (19)
- A Fully Conjugated 3D Covalent Organic Framework Exhibiting Band-like Transport with Ultra-High Electron Mobility. (2021) (19)
- Grand canonical Monte Carlo simulation of methane adsorbed in layered pillared pores (2001) (19)
- Computational characterization of hexagonally ordered carbon nanopipes CMK-5 and structural optimization for H2 storage. (2009) (18)
- Self-assembly of patterned nanoparticles on cellular membranes: effect of charge distribution. (2013) (18)
- Design of Small Nanoparticles Decorated with Amphiphilic Ligands: Self-Preservation Effect and Translocation into a Plasma Membrane. (2019) (18)
- A Novel Amorphous Cobalt Iron Borate Grown on Carbon Paper as Precatalysts for Water Oxidation. (2019) (18)
- Dual active site tandem catalysis of metal hydroxyl oxides and single atoms for boosting oxygen evolution reaction (2021) (18)
- Molecular dynamics simulation of the rupture mechanism in nanorod filled polymer nanocomposites. (2014) (18)
- Covalent Organic Polymers for Rapid Fluorescence Imaging of Latent Fingerprints. (2018) (18)
- Preparation and Characterization of Covalent Organic Polymer Supported Palladium Catalysts for Oxidation of CO and Benzyl Alcohol (2014) (17)
- Screening π-conjugated bridges of organic dyes for dye-sensitized solar cells with panchromatic visible light harvesting (2016) (17)
- GaAs quantum dot/TiO2 heterojunction for visible-light photocatalytic hydrogen evolution: promotion of oxygen vacancy (2021) (17)
- Synthesis of Gold Nanoparticles Coated with Polystyrene-block-poly(N-isopropylacrylamide) and Their Thermoresponsive Ultraviolet−Visible Absorbance (2010) (17)
- Universal version of density-functional theory for polymers with complex architecture. (2009) (16)
- Molecular modeling of selectivity of single-walled carbon nanotube and MCM-41 for separation of methane and carbon dioxide (2010) (16)
- Counterintuitive cooperative endocytosis of like-charged nanoparticles in cellular internalization: computer simulation and experiment (2017) (16)
- Correction to “Enhancement Mechanism of the Conversion Efficiency of Dye-Sensitized Solar Cells Based on Nitrogen-, Fluorine-, and Iodine-Doped TiO2 Photoanodes” (2015) (16)
- Hollow nanotube Ru/Cu2+1O supported on copper foam as a bifunctional catalyst for overall water splitting. (2019) (16)
- From Inorganic to Organic Strategy To Design Porous Aromatic Frameworks for High-Capacity Gas Storage (2015) (16)
- InP/TiO2 heterojunction for photoelectrochemical water splitting under visible-light (2020) (16)
- Occurrence of Taylor vortices in the flow between two rotating conical cylinders (2010) (15)
- Understanding self-assembly of rod-coil copolymer in nanoslits. (2008) (15)
- PdCu alloy nanoparticle-decorated copper nanotubes as enhanced electrocatalysts: DFT prediction validated by experiment (2016) (14)
- Experimental and CFD studies on the effects of surface texture on liquid thickness, wetted area and mass transfer in wave-like structured packings (2018) (14)
- Atomically dispersed Fe-Cu dual-site catalysts synergistically boosting oxygen reduction for hydrogen fuel cells (2022) (14)
- Microstructure and self-assembly of inhomogeneous rigid rodlike chains between two neutral surfaces: A hybrid density functional approach. (2006) (14)
- Targeted synthesis of electroactive porous organic frameworks containing triphenyl phosphine moieties (2013) (14)
- The effect of discrete attractive fluid–wall interaction potentials on adsorption isotherms of Lennard-Jones fluid in cylindrical pores (2003) (14)
- Tetrahedral node diamondyne frameworks for CO2 adsorption and separation (2014) (14)
- Delaminated layered double hydroxide delivers DNA molecules as sandwich nanostructure into cells via a non-endocytic pathway. (2017) (14)
- Effects of pressure on structure and dynamics of model elastomers: a molecular dynamics study. (2008) (14)
- Formation of New Morphologies of Surfactant-Inorganic-Water Systems under Spherical Confinements (2008) (14)
- Heavy Metal Removal from Wastewater by a Polypyrrole-derived N-doped Carbon Nanotube Decorated with Fish Scale-like Molybdenum Disulfide Nanosheets (2022) (14)
- Screening metal-organic frameworks for capturing radioactive gas Rn in indoor air. (2019) (13)
- Precise molecular design for BN-modified polycyclic aromatic hydrocarbons toward mechanochromic materials (2020) (13)
- Self-Assembly of Star-Polymer-Attached Nanospheres for Polymer Nanocomposites (2010) (13)
- Ternary alloying effect on the melting of metal clusters (2008) (13)
- Highly Monodisperse Sub-microspherical Poly(glycidyl methacrylate) Nanocomposites with Highly Stabilized Gold Nanoparticles (2014) (13)
- Effects of Structure, Temperature, and Strain Rate on Mechanical Properties of SiGe Nanotubes (2010) (12)
- Oriented construction Cu3P and Ni2P heterojunction to boost overall water splitting (2022) (12)
- Coordination number models and equations of state for square-well pure and mixture fluids, Part I: Coordination number models and Monte Carlo simulation at high density (2000) (12)
- A hybrid approach for microscopic properties and self-assembly of dendrimers between two hard walls. (2007) (12)
- Synthesis of thermoresponsive polymeric micelles of PNIPAAm‐b‐OMMA as a drug carrier for loading and controlled release of prednisolone (2008) (12)
- Oxygen-Reconstituted Active Species of Single-Atom Cu Catalysts for Oxygen Reduction Reaction (2020) (12)
- Design strategy of cell-penetrating copolymers for high efficient drug delivery. (2015) (11)
- Fracture mechanism of amorphous polymers at strain fields. (2014) (11)
- Counterion valence-induced tunnel formation in a system of polyelectrolyte brushes grafted on two apposing walls. (2009) (11)
- Nitrogen-doped graphene as an excellent candidate for selective gas sensing (2014) (11)
- Why are nanoparticles trapped at cell junctions when the cell density is high? (2019) (11)
- Dissolution-enhanced emission of 1,3,6,8-Tetrakis(p-benzoic acid)pyrene for detecting arginine and lysine amino acids (2020) (11)
- Density functional theory for rod-coil polymers with different size segments. (2011) (10)
- Fluorite TiO2(111) Surface Phase for Enhanced Visible-Light Solar Energy Conversion (2014) (10)
- Tri-Petal Lilac-Like Perylene: Asymmetrical Substituted Platform for Regioselective Ether-Exchange Reaction (2017) (10)
- A Monte Carlo study of spherical electrical double layer of macroions-polyelectrolytes systems in salt free solutions. (2006) (10)
- Bandgap engineering of Magnéli phase Ti(n)O(2n-1): Electron-hole self-compensation. (2015) (10)
- Pyrene-Based Covalent Organic Polymers for Enhanced Photovoltaic Performance and Solar-Driven Hydrogen Production (2018) (10)
- Optimal feed ratio of benzene-propylene binary mixtures for alkylation in ZSM-5 by molecular simulation (2007) (10)
- High Energy Density Hybrid Solid-State Li-Ion Batteries Enabled by a Gel/Ceramic/Gel Sandwich Electrolyte (2020) (9)
- Density functional theory of adsorption and phase behavior of the Lennard–Jones fluids confined in MCM-41 with a finite thickness (2004) (9)
- Controlling the conductive network formation of polymer nanocomposites filled with nanorods through the electric field (2016) (9)
- Release of lysozyme from the branched polyelectrolyte-lysozyme complexation. (2008) (9)
- Destruction and recovery of a nanorod conductive network in polymer nanocomposites via molecular dynamics simulation. (2016) (9)
- Local diffusion coefficient of supercritical methane in activated carbon by molecular simulation (2003) (9)
- Designing transition metal and nitrogen-codoped SrTiO3(001) perovskite surfaces as efficient photocatalysts for water splitting (2017) (9)
- Simulating Synthesis of Metal Nanorods, Nanoplates, and Nanoframes by Self-Assembly of Nanoparticle Building Blocks (2009) (9)
- Interaction between two single-walled carbon nanotubes revisited: Structural stability of nanotube bundles (2007) (9)
- Adsorption of nonuniformly charged fullerene-like nanoparticles on planar polyelectrolyte brushes in aqueous solutions. (2009) (9)
- Erratum to: A universal principle for a rational design of single-atom electrocatalysts (Nature Catalysis, (2018), 1, 5, (339-348), 10.1038/s41929-018-0063-z) (2018) (9)
- I, N-Codoping Modification of TiO2 for Enhanced Photoelectrochemical H2O Splitting in Visible-Light Region (2017) (9)
- Multiscaled density-functional theory for helical polymers. (2009) (8)
- Orientation of rod molecules in selective slits: a density functional theory (2008) (8)
- Coordination number models and equations of state for square-well pure and mixture fluids, Part II: Equations of state (2000) (8)
- Hydrogen Bond Networks of Glycol Molecules on ZIF-8 Surfaces as Semipermeable Films for Efficient Carbon Capture (2017) (8)
- The strain induced synergistic catalysis of FeN4 and MnN3 dual-site catalysts for oxygen reduction in proton- /anion- exchange membrane fuel cells (2022) (8)
- Mechanical properties of polygonal carbon nanotubes. (2012) (8)
- Communication: Density-functional theory for inhomogeneous hyperbranched polymeric fluids: polydisperse effect of degree of branching. (2010) (8)
- A mesoscale model for diffusion and permeation of shale gas at geological depth (2018) (8)
- Introducing Engineered Science (2018) (7)
- D-π-A-π-A Strategy to Design Benzothiadiazole-carbazole-based Conjugated Polymer with High Solar Cell Voltage and Enhanced Photocurrent. (2015) (7)
- Density functional theory for inhomogeneous ring polymeric fluids. (2012) (7)
- Coordination number model and Monte Carlo simulation for highly asymmetric square well fluid mixtures (2001) (7)
- MOF-derived CoN/CoFe/NC bifunctional electrocatalysts for zinc-air batteries (2021) (7)
- Nitrogen-Doped Nanoporous Carbons for Selective Separation of Ar/Kr/Xe/Rn Gases: An Experiment-Based Simulation Study (2017) (7)
- A new concept analogous to homogeneous catalysis to construct in-situ regenerative electrodes for long-term oxygen evolution reaction (2020) (7)
- A permeation model of shale gas in cylindrical-like kerogen pores at geological conditions (2019) (6)
- Design of High-Performance Co-Based Alloy Nanocatalysts for Oxygen Reduction Reaction. (2019) (6)
- Displacement of shale gas confined in illite shale by flue gas: A molecular simulation study (2020) (6)
- A purely green approach to low-cost mass production of zeolitic imidazolate frameworks (2021) (6)
- Theoretical study on tailoring symmetric and asymmetric thin films of diblock copolymers (2009) (6)
- Oxygen Reduction: Nitrogen‐Doped Holey Graphitic Carbon from 2D Covalent Organic Polymers for Oxygen Reduction (Adv. Mater. 20/2014) (2014) (6)
- Modeling of highly efficient drug delivery system induced by self-assembly of nanocarriers: A density functional study (2013) (6)
- Theoretical study of the structures of MgO(1 0 0)-supported Au clusters (2009) (5)
- First-principles insight into the entanglements between superionic diffusion and Li/Al antisite in Al-doped Li1+xAlxGe2−x(PO4)3 (LAGP) (2020) (5)
- Zinc‐ion hybrid supercapacitors: Design strategies, challenges, and perspectives (2022) (5)
- Predicting Device Parameters for Dye-Sensitized Solar Cells from Electronic Structure Calculations to Reproduce Experiment (2020) (5)
- Regioselective Functionalization of Stable BN‐Modified Luminescent Tetraphenes for High‐Resolution Fingerprint Imaging (2019) (4)
- Publisher Correction: A universal principle for a rational design of single-atom electrocatalysts (2018) (4)
- Microstructure and intercalation dynamics of polymer chains in layered sheets (2013) (4)
- Spontaneous insertion of GPI anchors into cholesterol-rich membrane domains (2018) (4)
- Semiconducting and conducting transition of covalent-organic polymers induced by defects (2012) (4)
- Robust Alginate Aerogel Absorbents for Removal of Heavy Metal and Organic Pollutant (2018) (4)
- A Fully Conjugated 3D Covalent Organic Framework Exhibiting Band‐like Transport with Ultrahigh Electron Mobility (3)
- Yolk-like Pt nanoparticles as cathode catalysts for low-Pt-loading proton-exchange membrane fuel cells (2022) (3)
- Effect of the bridging conformation of polyelectrolytes on the static and dynamic behavior of macroions. (2008) (3)
- Polyelectrolyte-macroion complexation in 1:1 and 3:1 salt contents: a Brownian dynamics study. (2008) (3)
- A stepwise approximation for modeling of the wall-fluid potential of a mesoscopic pore. (2007) (2)
- Nanopattern of the Inner Surface of Carbon Nanotubes for Self-Assembly of Nanoparticles: A Multistep Monte Carlo Method (2007) (2)
- Atomically Dispersed Zn-Pyrrolic-N4 Cathode Catalysts for Hydrogen Fuel Cells. (2022) (2)
- High‐Rate Organic Cathode Constructed by Iron‐Hexaazatrinaphthalene Tricarboxylic Acid Coordination Polymer for Li‐Ion Batteries (2022) (2)
- A Dual Metal-Organic Framework Strategy for Synthesis of FeCo@NC Bifunctional Oxygen Catalysts for Clean Energy Application (2022) (2)
- Water Splitting: Active Site Identification and Evaluation Criteria of In Situ Grown CoTe and NiTe Nanoarrays for Hydrogen Evolution and Oxygen Evolution Reactions (Small Methods 5/2019) (2019) (2)
- Saddle-shaped Building Blocks: A New Concept for Designing Fully Conjugated 3D Organic Semiconducting Materials. (2021) (2)
- The bridge between first-principles calculations and grand canonical Monte Carlo simulations: Morse and Lennard-Jones force fields (2010) (1)
- Understanding the Effect of Corners: Adsorption of Fluids in Three Different Shapes of Nanopores (2009) (1)
- Steered polymorphic nanodomains in TiO2 to boost visible-light photocatalytic oxidation (2022) (1)
- Sulfur-modified porous covalent organic polymers as bifunctional materials for efficient fluorescence detection and fast removal of heavy metal ions (2021) (1)
- Selective adsorption of SF6 in covalent- and metal-organic frameworks (2021) (1)
- Ru monolayer island doped MoS2 catalysts for efficient hydrogen evolution reaction (2022) (1)
- Thermodynamic stability of polypeptides folding within modeled ribosomal exit tunnel: A density functional study (2010) (1)
- Electroless deposition of RuPd Nanoparticles on porous carbons for hydrogen evolution in acid and alkaline media (2022) (1)
- Ru–MoS2@PPy hollow nanowire as an ultra-stable catalyst for alkaline hydrogen evolution reaction (2022) (1)
- Role of substrate softness in stabilizing surface nanobubbles (2020) (1)
- Fabrication of Nanoporous Silica Nanospheres and Nanotubes by Inorganic and Organic Double Templates (2004) (1)
- Recent progress in optimal design of superhydrophobic surfaces (2022) (1)
- Rational design of non-noble-metal-based alloy catalysts for hydrogen activation: a density functional theory study (2022) (0)
- Generalized Flory-Huggins theory-based equation of state for ring and chain fluids. (2012) (0)
- Degradation Mechanism of Micro-Nanobubble Technology for Organic Pollutants in Aqueous Solutions (2022) (0)
- Decoupling of bilayer leaflets under gas supersaturation: nitrogen nanobubbles in a membrane and their implication in decompression sickness (2018) (0)
- Tailoring the electronic structure by transition-metal single atom on Ti3C2O2 for improving hydrogen evolution activity (2021) (0)
- Dissolution-enhanced emission of 1,3,6,8-Tetrakis(p-benzoic acid)pyrene for selectively detecting protamine and “on-to-on” heparin detection in water (2021) (0)
- Highly Active and Durable Metal‐Free Carbon Catalysts for Anion‐Exchange Membrane Fuel Cells (2023) (0)
- Epitaxial growth of Pt–Pd bimetallic heterostructures for the oxygen reduction reaction (2023) (0)
- Defect engineering of Fe-N-C single-atom catalysts for oxygen reduction reaction (2023) (0)
- Frontispiece: Saddle‐Shaped Building Blocks: A New Concept for Designing Fully Conjugated 3D Organic Semiconducting Materials (2021) (0)
- Retraction of "Covalent Organic Polymers for Rapid Fluorescence Imaging of Latent Fingerprints". (2019) (0)
- In celebration of the 80th birthday of Professor Wenchuan Wang (2020) (0)
- Macromol. Rapid Commun. 24/2015. (2015) (0)
- Intercalation structure and dynamics of single polymer chain into layered structure particles: A molecular dynamics simulation study (2013) (0)
- Multiplicity of thermodynamic states of van der Waals gas in nanobubbles (2020) (0)
- Bandgap engineering of Magneli phase Tiinfn/infOinf2n-1/inf: Electron-hole self-compensation (2015) (0)
- Designing Thiophene-Enriched Fully Conjugated 3D Covalent Organic Framework as Metal-Free Oxygen Reduction Catalyst for Hydrogen Fuel Cells. (2022) (0)
- Generation of Terahertz Transients from Co2Fe0.4Mn0.6Si Heusler alloy/Heavy-Metal Bilayers (2021) (0)
- Correction to "Kinetic Charging Inversion in Ionic Liquid Electric Double Layers". (2020) (0)
- MOF-derived nitrogen-doped porous carbon (NPC) supported CoFe2O4 nanoparticle composites for high-performance zinc-air batteries (2023) (0)
- Chapter 6:Rational Design of Covalent Organic Frameworks for High Performance Gas Storage (2015) (0)
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