All Stories

  1. Boosting photocatalytic degradation of levofloxacin over plasmonic TiO2-x/TiN heterostructure

    Article • Applied Surface Science, May 2024, Elsevier

    Prof. Yan Zhao

  2. Potential-dependent activities in interpreting the reaction mechanism of dual-metal atom catalysts for Li-CO2 batteries

    Article • Journal of Colloid and Interface Science, April 2024, Elsevier

    Prof. Yan Zhao

  3. Self‐Limited Formation of Cobalt Nanoparticles for Spontaneous Hydrogen Production through Hydrazine Electrooxidation

    Article • Small, March 2024, Wiley

    Prof. Yan Zhao

  4. Iron Molybdenum Sulfide‐Supported Ultrafine Ru Nanoclusters for Robust Sulfion Degradation‐Assisted Hydrogen Production

    Article • Advanced Functional Materials, March 2024, Wiley

    Prof. Yan Zhao

  5. The dual built-in electric fields across CoS/MoS2 heterojunctions for energy-saving hydrogen production coupled with sulfion degradation

    Article • Journal of Colloid and Interface Science, March 2024, Elsevier

    Prof. Yan Zhao

  6. Amorphous Sb/C composite with isotropic expansion property as an ultra-stable and high-rate anode for lithium-ion batteries

    Article • Rare Metals, January 2024, Springer Science + Business Media

    Prof. Yan Zhao

  7. Fish Skin‐Inspired Janus Hydrogel Coating for Drag Reduction†

    Article • Chinese Journal of Chemistry, January 2024, Wiley

    Prof. Yan Zhao

  8. Dynamic multifunctional metasurfaces: an inverse design deep learning approach

    Article • Photonics Research, December 2023, Optical Society of America (OSA)

    Prof. Yan Zhao

  9. Janus Zn‐IV‐VI: Robust Photocatalysts with Enhanced Built‐In Electric Fields and Strain‐Regulation Capability for Water Splitting

    Article • Small, December 2023, Wiley

    Prof. Yan Zhao

  10. Phase field modeling of lithium deposition in porous lithium metal anodes

    Article • Journal of Energy Storage, December 2023, Elsevier

    Prof. Yan Zhao

  11. Crystal Engineering of Silica Anode Achieving Intrinsic Zero‐Strain

    Article • Advanced Materials, November 2023, Wiley

    Prof. Yan Zhao

  12. Transforming main-group elements into highly active single-atom electrocatalysts for oxygen reduction reactions

    Article • Electrochimica Acta, November 2023, Elsevier

    Prof. Yan Zhao

  13. Achieving ultra-high-density two-dimensional optical storage through angle resolved LSPR arrays: A case study of square array

    Article • Optics Communications, November 2023, Elsevier

    Prof. Yan Zhao

  14. Butyl ether as Co-diluent in medium-concentrated electrolyte for Li-S battery

    Article • Journal of Energy Chemistry, October 2023, Elsevier

    Prof. Yan Zhao

  15. CdS-assisted ultrathin porous nitrogen-vacancy carbon nitride nanosheets for visible-light photocatalytic CO2 reduction

    Article • Carbon, October 2023, Elsevier

    Prof. Yan Zhao

  16. Constructing bimetallic heterostructure as anodes for sodium storage with superior stability and high capacity

    Article • Journal of Power Sources, October 2023, Elsevier

    Prof. Yan Zhao

  17. Exploring the Epitaxial Growth Kinetics and Anomalous Hall Effect in Magnetic Topological Insulator MnBi2Te4 Films

    Article • ACS Nano, September 2023, American Chemical Society (ACS)

    Prof. Yan Zhao

  18. Synthesis of a Ni(OH)2@Cu2Se hetero-nanocage by ion exchange for advanced glucose sensing in serum and beverages

    Article • Food Chemistry, September 2023, Elsevier

    Prof. Yan Zhao

  19. Recent advances and applications of machine learning in electrocatalysis

    Article • Journal of Materials Informatics, August 2023, OAE Publishing

    Prof. Yan Zhao

  20. Ultra‐Uniform and Functionalized Nano‐Ion Divider for Regulating Ion Distribution toward Dendrite‐Free Lithium‐Metal Batteries

    Article • Advanced Materials, August 2023, Wiley

    Prof. Yan Zhao

  21. Surface passivation for highly active, selective, stable, and scalable CO2 electroreduction

    Article • Nature Communications, August 2023, Springer Science + Business Media

    Prof. Yan Zhao

  22. High‐Performance Sodium‐Ion Batteries Enabled by 3D Nanoflowers Comprised of Ternary Sn‐Based Dichalcogenides Embedded in Nitrogen and Sulfur Dual‐Doped Carbon

    Article • Small, July 2023, Wiley

    Prof. Yan Zhao

  23. Engineering the Structural Uniformity of Gel Polymer Electrolytes via Pattern‐Guided Alignment for Durable, Safe Solid‐State Lithium Metal Batteries

    Article • Advanced Materials, July 2023, Wiley

    Prof. Yan Zhao

  24. Tailoring activity of iron phthalocyanine by edge-nitrogen sites induced electronic delocalization

    Article • Applied Surface Science, July 2023, Elsevier

    Prof. Yan Zhao

  25. Hierarchically Porous Carbons with Highly Curved Surfaces for Hosting Single Metal FeN4 Sites as Outstanding Oxygen Reduction Catalysts

    Article • Advanced Materials, June 2023, Wiley

    Prof. Yan Zhao

  26. Electronic and Vacancy Engineering of Mo–RuCoOx Nanoarrays for High‐Efficiency Water Splitting

    Article • Advanced Functional Materials, June 2023, Wiley

    Prof. Yan Zhao

  27. Crystalline-amorphous heterostructures with assortative strong-weak adsorption pairs enable extremely high water oxidation capability toward multi-scenario water electrolysis

    Article • Nano Energy, June 2023, Elsevier

    Prof. Yan Zhao

  28. Constructing Electrocatalysts with Composition Gradient Distribution by Solubility Product Theory: Amorphous/Crystalline CoNiFe‐LDH Hollow Nanocages

    Article • Advanced Functional Materials, May 2023, Wiley

    Prof. Yan Zhao

  29. Bi2MoO6 Embedded in 3D Porous N,O-Doped Carbon Nanosheets for Photocatalytic CO2 Reduction

    Article • Nanomaterials, May 2023, MDPI AG

    Prof. Yan Zhao

  30. Effect of Major Factors on Lithium Dendrite Growth Studied by Phase Field Modeling

    Article • Journal of The Electrochemical Society, May 2023, The Electrochemical Society

    Prof. Yan Zhao

  31. Engineering d-p orbital hybridization through regulation of interband energy separation for durable aqueous Zn//VO2(B) batteries

    Article • Chemical Engineering Journal, May 2023, Elsevier

    Prof. Yan Zhao

  32. Reaction mechanisms and activities of dual-metal sites for Li-CO2 batteries: The first-principle investigation

    Article • Applied Surface Science, April 2023, Elsevier

    Prof. Yan Zhao

  33. Sequential and Dendrite‐Free Li Plating on Cu Foil Enabled by an Ultrathin Yolk–Shell SiOx/C@C Layer

    Article • Advanced Energy Materials, March 2023, Wiley

    Prof. Yan Zhao

  34. Initiative global NILS control in source and mask optimization for process window enhancement

    Article • Applied Optics, March 2023, Optical Society of America (OSA)

    Prof. Yan Zhao

  35. All-fluorinated electrolyte directly tuned Li+ solvation sheath enabling high-quality passivated interfaces for robust Li metal battery under high voltage operation

    Article • Energy Storage Materials, March 2023, Elsevier

    Prof. Yan Zhao

  36. Multifunctional Multilayer Nanospheres for Ion Regulation in Lithium Metal Batteries

    Article • Batteries, February 2023, MDPI AG

    Prof. Yan Zhao

  37. Phosphate‐Rich Interface for a Highly Stable and Safe 4.6 V LiCoO2 Cathode

    Article • Advanced Materials, February 2023, Wiley

    Prof. Yan Zhao

  38. NH4+ Deprotonation at Interfaces Induced Reversible H3O+/NH4+ Co‐insertion/Extraction

    Article • Angewandte Chemie, February 2023, Wiley

    Prof. Yan Zhao

  39. Dual Single-Atom Moieties Anchored on N-Doped Multilayer Graphene As a Catalytic Host for Lithium–Sulfur Batteries

    Article • ACS Applied Materials & Interfaces, February 2023, American Chemical Society (ACS)

    Prof. Yan Zhao

  40. Boosting Oxygen Electrocatalytic Activity of Fe–N–C Catalysts by Phosphorus Incorporation

    Article • Journal of the American Chemical Society, February 2023, American Chemical Society (ACS)

    Prof. Yan Zhao

  41. Photothermal bleaching of nickel dithiolene for bright multi-colored 3D printed parts

    Article • Nature Communications, February 2023, Springer Science + Business Media

    Prof. Yan Zhao

  42. Three-dimensional palm frondlike Co3O4@NiO/graphitic carbon composite for photocatalytic CO2 reduction

    Article • Journal of Alloys and Compounds, February 2023, Elsevier

    Prof. Yan Zhao

  43. A highly efficient high-entropy metal hydroxymethylate electrocatalyst for oxygen evolution reaction

    Article • Chemical Engineering Journal, February 2023, Elsevier

    Prof. Yan Zhao

  44. Artificial heterointerfaces of defect-rich Ni and amorphous/crystalline MoN enable efficient hydrogen evolution reaction

    Article • Chemical Engineering Journal, February 2023, Elsevier

    Prof. Yan Zhao

  45. Tuning Structural and Electronic Configuration of FeN4 via External S for Enhanced Oxygen Reduction Reaction

    Article • Energy & Environmental Materials, January 2023, Wiley

    Prof. Yan Zhao

  46. 3D porous flower-like CoAl2O4 to boost the photocatalytic CO2 reduction reaction

    Article • Journal of Materials Chemistry A, January 2023, Royal Society of Chemistry

    Prof. Yan Zhao

  47. A hydrated deep eutectic electrolyte with finely-tuned solvation chemistry for high-performance zinc-ion batteries

    Article • Energy & Environmental Science, January 2023, Royal Society of Chemistry

    Prof. Yan Zhao

  48. Chip-based in situ TEM investigation of structural thermal instability in aged layered cathode

    Article • Nanoscale Advances, January 2023, Royal Society of Chemistry

    Prof. Yan Zhao

  49. Constructing Bimetallic Heterostructure as Anodes for Sodium Storage with Superior Stability and High Capacity

    Article • January 2023, Elsevier

    Prof. Yan Zhao

  50. Developing highly reversible Li–CO2 batteries: from on-chip exploration to practical application

    Article • Energy & Environmental Science, January 2023, Royal Society of Chemistry

    Prof. Yan Zhao

  51. Programming a triple-shelled CuS@Ni(OH)2@CuS heterogeneous nanocage as robust electrocatalysts enabling long-term highly sensitive glucose detection

    Article • Electrochimica Acta, January 2023, Elsevier

    Prof. Yan Zhao

  52. Tailoring Activity of Iron Phthalocyanine by Edge-Nitrogen Sites Induced Electronic Delocalization

    Article • January 2023, Elsevier

    Prof. Yan Zhao

  53. Transforming Main-Group Elements into Highly Active Single-Atom Electrocatalysts for Oxygen Reduction Reactions

    Article • January 2023, Elsevier

    Prof. Yan Zhao

  54. Continuous Modulation of Electrocatalytic Oxygen Reduction Activities of Single‐Atom Catalysts through p‐n Junction Rectification

    Article • Angewandte Chemie, December 2022, Wiley

    Prof. Yan Zhao

  55. A new ether-based medium-concentrated electrolyte for lithium–sulfur battery with lean Li anode

    Article • Journal of Power Sources, December 2022, Elsevier

    Prof. Yan Zhao

  56. Strategy to weaken the oxygen adsorption on single-atom catalysts towards oxygen-involved reactions

    Article • Materials Today Advances, December 2022, Elsevier

    Prof. Yan Zhao

  57. Corrigendum to “Three-dimensional porous N-doped graphite carbon with embedded CoS2 nanoparticles as advanced anode for sodium-ion batteries” [Appl. Surf. Sci. 603 (2022) 154481]

    Article • Applied Surface Science, December 2022, Elsevier

    Prof. Yan Zhao

  58. Power of the Sine Hamiltonian Operator for Estimating the Eigenstate Energies on Quantum Computers

    Article • Journal of Chemical Theory and Computation, November 2022, American Chemical Society (ACS)

    Prof. Yan Zhao

  59. Operando Observation of Coupled Discontinuous-Continuous Transitions in Ion-Stabilized Intercalation Cathodes

    Article • Batteries, November 2022, MDPI AG

    Prof. Yan Zhao

  60. Hydrofluoroether Diluted Dual‐Salts‐Based Electrolytes for Lithium‐Sulfur Batteries with Enhanced Lithium Anode Protection

    Article • Small, November 2022, Wiley

    Prof. Yan Zhao

  61. Interfacial and Vacancies Engineering of Copper Nickel Sulfide for Enhanced Oxygen Reduction and Alcohols Oxidation Activity

    Article • Energy & Environmental Materials, November 2022, Wiley

    Prof. Yan Zhao

  62. Machine learning for battery research

    Article • Journal of Power Sources, November 2022, Elsevier

    Prof. Yan Zhao

  63. Guided lithium nucleation and growth on lithiophilic tin-decorated copper substrate

    Article • Journal of Energy Chemistry, November 2022, Elsevier

    Prof. Yan Zhao

  64. Three-dimensional porous N-doped graphite carbon with embedded CoS2 nanoparticles as advanced anode for sodium-ion batteries

    Article • Applied Surface Science, November 2022, Elsevier

    Prof. Yan Zhao

  65. High voltage and robust lithium metal battery enabled by highly-fluorinated interphases

    Article • Energy Storage Materials, October 2022, Elsevier

    Prof. Yan Zhao

  66. Core-shell composite of CuS nanocages and NiCo layered double hydroxide nanosheets with modulated electron structure as “two birds with one Stone” glucose oxidation electrocatalysts

    Article • Applied Surface Science, October 2022, Elsevier

    Prof. Yan Zhao

  67. Three-dimensional SEI framework induced by ion regulation in toroidal magnetic field for lithium metal battery

    Article • Cell Reports Physical Science, October 2022, Elsevier

    Prof. Yan Zhao

  68. Source and mask optimizing with a defocus antagonism for process window enhancement

    Article • Optics Express, September 2022, Optical Society of America (OSA)

    Prof. Yan Zhao

  69. Qubit unitary coupled cluster with generalized single and paired double excitations ansatz for variational quantum eigensolver

    Article • International Journal of Quantum Chemistry, August 2022, Wiley

    Prof. Yan Zhao

  70. Ultrahigh Stable Methanol Oxidation Enabled by a High Hydroxyl Concentration on Pt Clusters/MXene Interfaces

    Article • Journal of the American Chemical Society, August 2022, American Chemical Society (ACS)

    Prof. Yan Zhao

  71. Improving the electrophilicity of nitrogen on nitrogen-doped carbon triggers oxygen reduction by introducing covalent vanadium nitride

    Article • Science China Materials, August 2022, Springer Science + Business Media

    Prof. Yan Zhao

  72. Accelerated ion/electron transport kinetics and increased active sites via local internal electric fields in heterostructured VO2-carbon cloth for enhanced zinc-ion storage

    Article • Nano Research, July 2022, Tsinghua University Press

    Prof. Yan Zhao, Wenwei Zhang

  73. K+ Induced Phase Transformation of Layered Titanium Disulfide Boosts Ultrafast Potassium‐Ion Storage

    Article • Advanced Functional Materials, July 2022, Wiley

    Prof. Yan Zhao

  74. Effective Passivation with Size‐Matched Alkyldiammonium Iodide for High‐Performance Inverted Perovskite Solar Cells

    Article • Advanced Functional Materials, July 2022, Wiley

    Prof. Yan Zhao

  75. Bioinspired mechanically interlocking holey graphene@SiO2 anode

    Article • Interdisciplinary Materials, July 2022, Wiley

    Prof. Yan Zhao

  76. Accelerating conversion of LiPSs on strain-induced MXene for high-performance Li-S battery

    Article • Chemical Engineering Journal, July 2022, Elsevier

    Prof. Yan Zhao

  77. Stereoconvergent and stepwise 1,3-dipolar cycloadditions of nitrile oxides and nitrile imines

    Article • Chinese Chemical Letters, June 2022, Elsevier

    Prof. Yan Zhao

  78. Tailoring the microenvironment in Fe–N–C electrocatalysts for optimal oxygen reduction reaction performance

    Article • Science Bulletin, June 2022, Elsevier

    Prof. Yan Zhao

  79. Trade-off effect of 3d transition metal doped boron nitride on anchoring polysulfides towards application in lithium-sulfur battery

    Article • Journal of Colloid and Interface Science, June 2022, Elsevier

    Prof. Yan Zhao

  80. Orthogonal State Reduction Variational Eigensolver for the Excited-State Calculations on Quantum Computers

    Article • Journal of Chemical Theory and Computation, May 2022, American Chemical Society (ACS)

    Prof. Yan Zhao

  81. Establishing a theoretical insight for penta-coordinated iron-nitrogen-carbon catalysts toward oxygen reaction

    Article • Nano Research, May 2022, Springer Science + Business Media

    Prof. Yan Zhao

  82. Toward enhanced alkaline hydrogen electrocatalysis with transition metal-functionalized nitrogen-doped carbon supports

    Article • Chinese Journal of Catalysis, May 2022, Elsevier

    Prof. Yan Zhao

  83. Large‐Scale Integration of Zinc Metasilicate Interface Layer Guiding Well‐Regulated Zn Deposition

    Article • Advanced Materials, April 2022, Wiley

    Prof. Yan Zhao

  84. Reversely trapping atoms from a perovskite surface for high-performance and durable fuel cell cathodes

    Article • Nature Catalysis, April 2022, Springer Science + Business Media

    Prof. Yan Zhao

  85. Epitaxially Grown Ru Clusters–Nickel Nitride Heterostructure Advances Water Electrolysis Kinetics in Alkaline and Seawater Media

    Article • Energy & Environmental Materials, April 2022, Wiley

    Dr. Shichun Mu, Prof. Yan Zhao

  86. Ligand Modulation of Active Sites to Promote Electrocatalytic Oxygen Evolution

    Article • Advanced Materials, April 2022, Wiley

    Prof. Yan Zhao

  87. The controlled in-situ growth of silver-halloysite nanostructure via interaction bonds to reinforce a novel polybenzoxazine composite resin and improve its antifouling and anticorrosion properties

    Article • Composites Science and Technology, April 2022, Elsevier

    Prof. Yan Zhao

  88. Trimetallic Sulfide Hollow Superstructures with Engineered d‐Band Center for Oxygen Reduction to Hydrogen Peroxide in Alkaline Solution

    Article • Advanced Science, March 2022, Wiley

    Prof. Yan Zhao

  89. Direct design of cage-like bimetallic NiFe hydroxides with regulated electron structure to boost the kinetic activity of oxygen evolution reaction

    Article • Applied Surface Science, March 2022, Elsevier

    Prof. Yan Zhao

  90. Electronic Regulation of ZnCo Dual‐Atomic Active Sites Entrapped in 1D@2D Hierarchical N‐Doped Carbon for Efficient Synergistic Catalysis of Oxygen Reduction in Zn–Air Battery

    Article • Small, February 2022, Wiley

    Prof. Yan Zhao

  91. Accurate redox potentials for solvents in Li‐metal batteries and assessment of density functionals

    Article • International Journal of Quantum Chemistry, February 2022, Wiley

    Prof. Yan Zhao

  92. Electronic Localization Derived Excellent Stability of Li Metal Anode with Ultrathin Alloy

    Article • Advanced Science, February 2022, Wiley

    Prof. Yan Zhao

  93. Tailored design of Ni(OH)2 nanocages internally decorated with CuS nanocages to mutually ameliorate electrocatalytic dynamics for highly sensitive glucose detection

    Article • Journal of Electroanalytical Chemistry, February 2022, Elsevier

    Prof. Yan Zhao

  94. Tunable Ru‐Ru2P heterostructures with charge redistribution for efficient pH‐universal hydrogen evolution

    Article • InfoMat, January 2022, Wiley

    Prof. Yan Zhao

  95. Novel Two-Dimensional Metal-Based π-d Conjugated Nanosheets as Photocatalyst for Nitrogen Reduction Reaction: The First-Principle Investigation

    Article • ACS Applied Materials & Interfaces, January 2022, American Chemical Society (ACS)

    Prof. Yan Zhao

  96. Anchoring Sub‐Nanometer Pt Clusters on Crumpled Paper‐Like MXene Enables High Hydrogen Evolution Mass Activity

    Article • Advanced Functional Materials, January 2022, Wiley

    Prof. Yan Zhao

  97. A facile surface alloy-engineering route to enable robust lithium metal anodes

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Prof. Yan Zhao

  98. A novel mixed ether-based electrolyte for lithium–sulfur batteries with Li anode protection by dual salts

    Article • Sustainable Energy & Fuels, January 2022, Royal Society of Chemistry

    Prof. Yan Zhao

  99. A paradigm for systematic screening and evaluation of artificial solid-electrolyte interfaces for lithium metal anodes: a computational study of binary selenides

    Article • Journal of Materials Chemistry A, January 2022, Royal Society of Chemistry

    Prof. Yan Zhao

  100. A solid-state Matryoshka doll-like microwave method for one-step rapid synthesis of composites of NiSe2 and nitrogen-doped porous carbon for sodium storage

    Article • Journal of Materials Chemistry C, January 2022, Royal Society of Chemistry

    Prof. Yan Zhao

  101. CoFe alloy nanoparticles encapsulated in a 3D honeycomb-like N-doped graphitic carbon framework for photocatalytic CO2reduction

    Article • Journal of Materials Chemistry A, January 2022, Royal Society of Chemistry

    Prof. Yan Zhao

  102. Core–shell Cu@Cu2O nanoparticles embedded in 3D honeycomb-like N-doped graphitic carbon for photocatalytic CO2 reduction

    Article • Journal of Materials Chemistry A, January 2022, Royal Society of Chemistry

    Prof. Yan Zhao

  103. Facilitating the acidic oxygen reduction of Fe–N–C catalysts by fluorine-doping

    Article • Materials Horizons, January 2022, Royal Society of Chemistry

    Prof. Yan Zhao

  104. Interfacial gliding-driven lattice oxygen release in layered cathodes

    Article • Cell Reports Physical Science, January 2022, Elsevier

    Prof. Yan Zhao

  105. Low-coordinated cobalt arrays for efficient hydrazine electrooxidation

    Article • Energy & Environmental Science, January 2022, Royal Society of Chemistry

    Prof. Yan Zhao

  106. Theoretical insights into dual-atom catalysts for the oxygen reduction reaction: the crucial role of orbital polarization

    Article • Journal of Materials Chemistry A, January 2022, Royal Society of Chemistry

    Prof. Yan Zhao

  107. Coordination environments tune the activity of oxygen catalysis on single atom catalysts: A computational study

    Article • Nano Research, December 2021, Tsinghua University Press

    Prof. Yan Zhao

  108. Three-dimensional porous N-doped graphitic carbon framework with embedded CoO for photocatalytic CO2 reduction

    Article • Applied Catalysis B Environment and Energy, December 2021, Elsevier

    Prof. Yan Zhao

  109. Virtual screening of two-dimensional selenides and transition metal doped SnSe for lithium-sulfur batteries: A first-principles study

    Article • Applied Surface Science, December 2021, Elsevier

    Prof. Yan Zhao

  110. Highly active Fe centered FeM-N-doped carbon (M = Co/Ni/Mn): A general strategy for efficient oxygen conversion in Zn–air battery

    Article • Chemical Engineering Journal, November 2021, Elsevier

    Prof. Yan Zhao

  111. Development of a curcumin-based antifouling and anticorrosion sustainable polybenzoxazine resin composite coating

    Article • Composites Part B Engineering, November 2021, Elsevier

    Prof. Yan Zhao

  112. Gradient SEI layer induced by liquid alloy electrolyte additive for high rate lithium metal battery

    Article • Nano Energy, October 2021, Elsevier

    Prof. Yan Zhao

  113. Gradient sulfur fixing separator with catalytic ability for stable lithium sulfur battery

    Article • Chemical Engineering Journal, October 2021, Elsevier

    Prof. Yan Zhao

  114. Nitrogen, sulfur co-doped hierarchical carbon encapsulated in graphene with “sphere-in-layer” interconnection for high-performance supercapacitor

    Article • Journal of Colloid and Interface Science, October 2021, Elsevier

    Prof. Yan Zhao

  115. Density Functional Theory for Electrocatalysis

    Article • Energy & Environmental Materials, August 2021, Wiley

    Prof. Yan Zhao

  116. Activating Inert Sites in Cobalt Silicate Hydroxides for Oxygen Evolution through Atomically Doping

    Article • Energy & Environmental Materials, August 2021, Wiley

    Prof. Yan Zhao

  117. Exploring the anchoring effect and catalytic mechanism of 3d transition metal phthalocyanine for S8/LiPSs: A density functional theory study

    Article • Applied Surface Science, August 2021, Elsevier

    Prof. Yan Zhao

  118. Significant Improvements in Dielectric Constant and Energy Density of Ferroelectric Polymer Nanocomposites Enabled by Ultralow Contents of Nanofillers

    Article • Advanced Materials, July 2021, Wiley

    Prof. Yan Zhao

  119. Wood‐Derived, Conductivity and Hierarchical Pore Integrated Thick Electrode Enabling High Areal/Volumetric Energy Density for Hybrid Capacitors

    Article • Small, July 2021, Wiley

    Prof. Yan Zhao

  120. Diastereodivergent 1,3‐Dipolar Cycloaddition of α‐Fluoro‐α,β‐Unsaturated Arylketones and Azomethine Ylides: Experimental and Theoretical DFT Studies

    Article • European Journal of Organic Chemistry, July 2021, Wiley

    Prof. Yan Zhao

  121. Structural properties and electrochemical performance of different polymorphs of Nb2O5 in magnesium-based batteries

    Article • Journal of Energy Chemistry, July 2021, Elsevier

    Prof. Yan Zhao

  122. Computational investigation of 2D 3d/4d hexagonal transition metal borides for metal-ion batteries

    Article • Electrochimica Acta, July 2021, Elsevier

    Prof. Yan Zhao

  123. Revealing the Multi‐Electron Reaction Mechanism of Na3V2O2(PO4)2F Towards Improved Lithium Storage

    Article • ChemSusChem, June 2021, Wiley

    Prof. Yan Zhao

  124. Atomistic Modeling of PEDOT:PSS Complexes II: Force Field Parameterization

    Article • Macromolecules, June 2021, American Chemical Society (ACS)

    Prof. Yan Zhao

  125. Phosphorus-doped thick carbon electrode for high-energy density and long-life supercapacitors

    Article • Chemical Engineering Journal, June 2021, Elsevier

    Prof. Yan Zhao

  126. Atomic-Level Modulation of the Interface Chemistry of Platinum–Nickel Oxide toward Enhanced Hydrogen Electrocatalysis Kinetics

    Article • Nano Letters, May 2021, American Chemical Society (ACS)

    Prof. Yan Zhao

  127. Active Site Identification and Interfacial Design of a MoP/N-Doped Carbon Catalyst for Efficient Hydrogen Evolution Reaction

    Article • ACS Applied Energy Materials, May 2021, American Chemical Society (ACS)

    Prof. Yan Zhao

  128. Quicker and More Zn2+ Storage Predominantly from the Interface

    Article • Advanced Materials, May 2021, Wiley

    Prof. Yan Zhao

  129. Rationally design lithiophilic surfaces toward high−energy Lithium metal battery

    Article • Energy Storage Materials, May 2021, Elsevier

    Prof. Yan Zhao

  130. Unveiling the role of surface P–O group in P-doped Co3O4 for electrocatalytic oxygen evolution by On-chip micro-device

    Article • Nano Energy, May 2021, Elsevier

    Prof. Yan Zhao

  131. High Yield Electrosynthesis of Hydrogen Peroxide from Water Using Electrospun CaSnO 3 @Carbon Fiber Membrane Catalysts with Abundant Oxygen Vacancy

    Article • Advanced Functional Materials, April 2021, Wiley

    Prof. Yan Zhao

  132. Atomistic Modeling of PEDOT:PSS Complexes I: DFT Benchmarking

    Article • Macromolecules, April 2021, American Chemical Society (ACS)

    Prof. Yan Zhao

  133. Interface cation migration kinetics induced oxygen release heterogeneity in layered lithium cathodes

    Article • Energy Storage Materials, April 2021, Elsevier

    Prof. Yan Zhao

  134. The stability analysis of the monolayer triangular borophene adsorbed on substrates: First-principles simulation

    Article • Computational Materials Science, April 2021, Elsevier

    Prof. Yan Zhao

  135. Zn–Co Zeolitic Imidazolate Framework Nanoparticles Intercalated in Graphene Nanosheets for Room-Temperature NO2 Sensing

    Article • ACS Applied Nano Materials, March 2021, American Chemical Society (ACS)

    Prof. Yan Zhao

  136. Niobium oxyphosphate nanosheet assembled two-dimensional anode material for enhanced lithium storage

    Article • Journal of Energy Chemistry, February 2021, Elsevier

    Prof. Yan Zhao

  137. Accurate correlation energy functional for uniform electron gas from an interpolation ansatz without fitting parameters

    Article • January 2021, American Physical Society (APS)

    Prof. Yan Zhao

  138. Novel graphitic carbon nitride g-C9N10 as a promising platform to design efficient photocatalysts for dinitrogen reduction to ammonia: the first-principles investigation

    Article • Journal of Materials Chemistry A, January 2021, Royal Society of Chemistry

    Prof. Yan Zhao

  139. Significantly enhancing the dielectric constant and breakdown strength of linear dielectric polymers by utilizing ultralow loadings of nanofillers

    Article • Journal of Materials Chemistry A, January 2021, Royal Society of Chemistry

    Prof. Yan Zhao

  140. Ru-doped 3D flower-like bimetallic phosphide with a climbing effect on overall water splitting

    Article • Applied Catalysis B Environment and Energy, December 2020, Elsevier

    Prof. Yan Zhao, Dr. Shichun Mu

  141. Metal-free polymeric (SCN)n photocatalyst with adjustable bandgap for efficient organic pollutants degradation and Cr(VI) reduction under visible-light irradiation

    Article • Chemical Engineering Journal, December 2020, Elsevier

    Prof. Yan Zhao

  142. Transition metals doped borophene-graphene heterostructure for robust polysulfide anchoring: A first principle study

    Article • Applied Surface Science, December 2020, Elsevier

    Prof. Yan Zhao

  143. Multilayer stabilization for fabricating high-loading single-atom catalysts

    Article • Nature Communications, November 2020, Springer Science + Business Media

    Prof. Yan Zhao

  144. First‐principles investigations on the synergistic effect of N‐dopant and lattice‐strain for CO2 reduction to CO on graphene

    Article • International Journal of Quantum Chemistry, November 2020, Wiley

    Prof. Yan Zhao

  145. Active sites enriched hard carbon porous nanobelts for stable and high-capacity potassium-ion storage

    Article • Nano Energy, November 2020, Elsevier

    Prof. Yan Zhao

  146. Computational Design of Single Mo Atom Anchored Defective Boron Phosphide Monolayer as a High‐performance Electrocatalyst for the Nitrogen Reduction Reaction

    Article • Energy & Environmental Materials, October 2020, Wiley

    Prof. Yan Zhao

  147. Research of n-type arsenic doped diamond: Theoretical analysis of electronic and mechanical properties

    Article • Diamond and Related Materials, October 2020, Elsevier

    Prof. Yan Zhao

  148. Heterostructure Design in Bimetallic Phthalocyanine Boosts Oxygen Reduction Reaction Activity and Durability

    Article • Advanced Functional Materials, September 2020, Wiley

    Prof. Yan Zhao

  149. Interface enhanced well-dispersed Co9S8 nanocrystals as an efficient polysulfide host in lithium–sulfur batteries

    Article • Journal of Energy Chemistry, September 2020, Elsevier

    Prof. Yan Zhao

  150. A robust electrospun separator modified with in situ grown metal-organic frameworks for lithium-sulfur batteries

    Article • Chemical Engineering Journal, September 2020, Elsevier

    Prof. Yan Zhao

  151. Metal‐Organic Framework‐Derived Fe‐Doped Co1.11Te2 Embedded in Nitrogen‐Doped Carbon Nanotube for Water Splitting

    Article • ChemSusChem, August 2020, Wiley

    Prof. Yan Zhao

  152. Facet‐Dependent Oxygen Reduction Reaction Activity on the Surfaces of Co3O4

    Article • Energy & Environmental Materials, August 2020, Wiley

    Prof. Yan Zhao

  153. Nano‐Ferric Oxide Embedded in Graphene Oxide: High‐performance Electrocatalyst for Nitrogen Reduction at Ambient Condition

    Article • Energy & Environmental Materials, July 2020, Wiley

    Prof. Yan Zhao

  154. A family of functional oxides of titanosilicates: A2TiSi2O8 (A= Ba, Sr) with temperature insensitive ultrahigh breakdown strength

    Article • Journal of the European Ceramic Society, July 2020, Elsevier

    Prof. Yan Zhao

  155. Facile formation of tetragonal-Nb2O5 microspheres for high-rate and stable lithium storage with high areal capacity

    Article • Science Bulletin, July 2020, Elsevier

    Prof. Yan Zhao

  156. Oxygen defects boost polysulfides immobilization and catalytic conversion: First-principles computational characterization and experimental design

    Article • Nano Research, June 2020, Tsinghua University Press

    Prof. Yan Zhao, Qiu He

  157. Gas Adsorption Investigation on SiGe Monolayer: A First-Principle Calculation

    Article • Sensors, May 2020, MDPI AG

    Prof. Yan Zhao

  158. NWChem: Past, present, and future

    Article • The Journal of Chemical Physics, May 2020, American Institute of Physics

    Prof. Yan Zhao, Professor Martin Zacharias

  159. Modulation of J-Aggregation of Nonfullerene Acceptors toward Near-Infrared Absorption and Enhanced Efficiency

    Article • Macromolecules, May 2020, American Chemical Society (ACS)

    Prof. Yan Zhao

  160. High-Voltage Cycling Induced Thermal Vulnerability in LiCoO2 Cathode: Cation Loss and Oxygen Release Driven by Oxygen Vacancy Migration

    Article • ACS Nano, April 2020, American Chemical Society (ACS)

    Prof. Yan Zhao

  161. Multi‐coefficients correlation methods

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, March 2020, Wiley

    Prof. Yan Zhao

  162. 3D Nitrogen‐Doped Graphene Encapsulated Metallic Nickel–Iron Alloy Nanoparticles for Efficient Bifunctional Oxygen Electrocatalysis

    Article • Chemistry - A European Journal, March 2020, Wiley

    Prof. Yan Zhao

  163. 3D Nitrogen‐Doped Graphene Encapsulated Metallic Nickel–Iron Alloy Nanoparticles for Efficient Bifunctional Oxygen Electrocatalysis

    Article • Chemistry - A European Journal, February 2020, Wiley

    Prof. Yan Zhao

  164. Three-Dimensional Porous Nitrogen-Doped Carbon Nanosheet with Embedded NixCo3–xS4 Nanocrystals for Advanced Lithium–Sulfur Batteries

    Article • ACS Applied Materials & Interfaces, February 2020, American Chemical Society (ACS)

    Prof. Yan Zhao

  165. Band structure, effective mass, and carrier mobility of few-layer h-AlN under layer and strain engineering

    Article • APL Materials, February 2020, American Institute of Physics

    Prof. Yan Zhao

  166. Electronic Structure and Optical Properties of YAlN: A First‐Principles Study

    Article • physica status solidi (b), January 2020, Wiley

    Prof. Yan Zhao

  167. Multistep Reaction Pathway for CO2 Reduction on Hydride‐Capped Si Nanosheets

    Article • ChemCatChem, January 2020, Wiley

    Prof. Yan Zhao

  168. A flexible, hierarchically porous PANI/MnO2 network with fast channels and an extraordinary chemical process for stable fast-charging lithium–sulfur batteries

    Article • Journal of Materials Chemistry A, January 2020, Royal Society of Chemistry

    Prof. Yan Zhao

  169. A three-dimensional nitrogen-doped graphene framework decorated with an atomic layer deposited ultrathin V2O5 layer for lithium sulfur batteries with high sulfur loading

    Article • Journal of Materials Chemistry A, January 2020, Royal Society of Chemistry

    Prof. Yan Zhao

  170. Fluorinated solid additives enable high efficiency non-fullerene organic solar cells

    Article • Journal of Materials Chemistry A, January 2020, Royal Society of Chemistry

    Prof. Yan Zhao

  171. Polymer dielectrics exhibiting an anomalously improved dielectric constant simultaneously achieved high energy density and efficiency enabled by CdSe/Cd1−xZnxS quantum dots

    Article • Journal of Materials Chemistry A, January 2020, Royal Society of Chemistry

    Prof. Yan Zhao

  172. MXene Surface Terminations Enable Strong Metal–Support Interactions for Efficient Methanol Oxidation on Palladium

    Article • ACS Applied Materials & Interfaces, December 2019, American Chemical Society (ACS)

    Prof. Yan Zhao

  173. Density Functional Theory for Battery Materials

    Article • Energy & Environmental Materials, December 2019, Wiley

    Prof. Yan Zhao

  174. Uniform zeolitic imidazolate framework coating via in situ recoordination for efficient polysulfide trapping

    Article • Energy Storage Materials, December 2019, Elsevier

    Prof. Yan Zhao

  175. Interfacial interaction-induced temperature-dependent mechanical property of graphene-PDMS nanocomposite

    Article • Journal of Materials Science, November 2019, Springer Science + Business Media

    Prof. Yan Zhao

  176. Diastereodivergent Asymmetric 1,3‐Dipolar Cycloaddition of Azomethine Ylides and β‐Fluoroalkyl Vinylsulfones: Low Copper(II) Catalyst Loading and Theoretical Studies

    Article • Angewandte Chemie, September 2019, Wiley

    Prof. Yan Zhao

  177. Interchain-Expanded Vanadium Tetrasulfide with Fast Kinetics for Rechargeable Magnesium Batteries

    Article • ACS Applied Materials & Interfaces, August 2019, American Chemical Society (ACS)

    Prof. Yan Zhao

  178. Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium–Sulfur Battery Research

    Article • The Journal of Physical Chemistry C, July 2019, American Chemical Society (ACS)

    Prof. Yan Zhao

  179. Superior Hydrogen Evolution Reaction Performance in 2H‐MoS2 to that of 1T Phase

    Article • Small, June 2019, Wiley

    Prof. Yan Zhao

  180. Identification of Phase Control of Carbon‐Confined Nb2O5 Nanoparticles toward High‐Performance Lithium Storage

    Article • Advanced Energy Materials, March 2019, Wiley

    Prof. Yan Zhao

  181. Photocatalytic CO2 Conversion of M0.33WO3 Directly from the Air with High Selectivity: Insight into Full Spectrum-Induced Reaction Mechanism

    Article • Journal of the American Chemical Society, March 2019, American Chemical Society (ACS)

    Prof. Yan Zhao

  182. Revealing the atomistic origin of the disorder-enhanced Na-storage performance in NaFePO4 battery cathode

    Article • Nano Energy, March 2019, Elsevier

    Prof. Yan Zhao

  183. 1,2-Amino alcohol-dependent Petasis allylboration for racemic and chiral homoallylamines

    Article • Organic Chemistry Frontiers, January 2019, Royal Society of Chemistry

    Prof. Yan Zhao

  184. A 3D Nitrogen‐Doped Graphene/TiN Nanowires Composite as a Strong Polysulfide Anchor for Lithium–Sulfur Batteries with Enhanced Rate Performance and High Areal Capacity

    Article • Advanced Materials, September 2018, Wiley

    Prof. Yan Zhao

  185. Lithiophilic-lithiophobic gradient interfacial layer for a highly stable lithium metal anode

    Article • Nature Communications, September 2018, Springer Science + Business Media

    Prof. Yan Zhao

  186. Stereospecific Synthesis of Fluorinated Pyrazolidinones and Isoxazolidines via a Catalyst‐Free 1,3‐Dipolar Cycloaddition of β‐Fluoroalkylated α,β‐Unsaturated 2‐Pyridylsulfones

    Article • Asian Journal of Organic Chemistry, August 2018, Wiley

    Prof. Yan Zhao

  187. High-Performance Na–O2 Batteries Enabled by Oriented NaO2 Nanowires as Discharge Products

    Article • Nano Letters, May 2018, American Chemical Society (ACS)

    Prof. Yan Zhao

  188. Intermolecular [2 + 2] Cycloaddition/Isomerization of Allenyl Imides and Unactivated Imines for the Synthesis of 1-Azadienes Catalyzed by a Ni(ClO4)2·6H2O Lewis Acid

    Article • ACS Catalysis, May 2018, American Chemical Society (ACS)

    Prof. Yan Zhao

  189. Oxygen Vacancy-Determined Highly Efficient Oxygen Reduction in NiCo2O4/Hollow Carbon Spheres

    Article • ACS Applied Materials & Interfaces, April 2018, American Chemical Society (ACS)

    Prof. Yan Zhao

  190. Extrapolation of high-order correlation energies: the WMS model

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Prof. Yan Zhao

  191. Process-level modeling and simulation for HP's Multi Jet Fusion 3D printing technology

    Article • April 2016, Institute of Electrical & Electronics Engineers (IEEE)

    Prof. Yan Zhao

  192. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

    Article • Molecular Physics, September 2014, Taylor & Francis

    Prof. Yan Zhao

  193. Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06-L

    Article • The Journal of Physical Chemistry Letters, October 2012, American Chemical Society (ACS)

    Prof. Yan Zhao

  194. Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods

    Article • Journal of Chemical Theory and Computation, July 2012, American Chemical Society (ACS)

    Prof. Yan Zhao

  195. Verdict: Time-Dependent Density Functional Theory “Not Guilty” of Large Errors for Cyanines

    Article • Journal of Chemical Theory and Computation, March 2012, American Chemical Society (ACS)

    Prof. Yan Zhao

  196. Adsorption of Myrj 45 on copper phthalocyanine pigment nanoparticles and effect on their dispersion stability in aqueous solution

    Article • Colloids and Surfaces A Physicochemical and Engineering Aspects, October 2011, Elsevier

    Prof. Yan Zhao

  197. Effect of Triton X-100 on the stability of aqueous dispersions of copper phthalocyanine pigment nanoparticles

    Article • Journal of Colloid and Interface Science, October 2011, Elsevier

    Prof. Yan Zhao

  198. Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

    Article • The Journal of Physical Chemistry Letters, July 2011, American Chemical Society (ACS)

    Prof. Yan Zhao

  199. Carbene Rotamer Switching Explains the Reverse Trans Effect in Forming the Grubbs Second-Generation Olefin Metathesis Catalyst

    Article • Organometallics, July 2011, American Chemical Society (ACS)

    Yikang Lan, Prof. Yan Zhao

  200. Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals

    Article • Journal of Chemical Theory and Computation, February 2011, American Chemical Society (ACS)

    Prof. Yan Zhao

  201. Adequate representation of charge polarization effects leads to a successful treatment of the CF4 + SiCl4 → CCl4 + SiF4 reaction by density functional theory

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Prof. Yan Zhao

  202. Validation of electronic structure methods for isomerization reactions of large organic molecules

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Prof. Yan Zhao

  203. Applications and validations of the Minnesota density functionals

    Article • Chemical Physics Letters, January 2011, Elsevier

    Prof. Yan Zhao

  204. Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

    Article • Journal of Chemical Theory and Computation, August 2010, American Chemical Society (ACS)

    Prof. Yan Zhao

  205. Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory☆

    Article • Journal of Molecular Catalysis A Chemical, June 2010, Elsevier

    Prof. Yan Zhao

  206. On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

    Article • Journal of Chemical Theory and Computation, May 2010, American Chemical Society (ACS)

    Prof. Yan Zhao

  207. Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis

    Article • The Journal of Chemical Physics, April 2010, American Institute of Physics

    Prof. Yan Zhao

  208. Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations

    Article • Journal of Chemical Theory and Computation, March 2010, American Chemical Society (ACS)

    Prof. Yan Zhao

  209. Colloidal Dispersion Stability of CuPc Aqueous Dispersions and Comparisons to Predictions of the DLVO Theory for Spheres and Parallel Face-to-Face Cubes

    Article • Langmuir, January 2010, American Chemical Society (ACS)

    Prof. Yan Zhao

  210. Computation of Nonretarded London Dispersion Coefficients and Hamaker Constants of Copper Phthalocyanine

    Article • Journal of Chemical Theory and Computation, January 2010, American Chemical Society (ACS)

    Prof. Yan Zhao

  211. Surface Molecular Vibrations as a Tool for Analyzing Surface Impurities in Copper Phthalocyanine Organic Nanocrystals

    Article • MRS Proceedings, January 2010, Springer Science + Business Media

    Prof. Yan Zhao

  212. The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry

    Article • Reviews in Mineralogy and Geochemistry, January 2010, Mineralogical Society of America

    Prof. Yan Zhao

  213. Benchmark Data for Noncovalent Interactions in HCOOH···Benzene Complexes and Their Use for Validation of Density Functionals

    Article • Journal of Chemical Theory and Computation, September 2009, American Chemical Society (ACS)

    Prof. Yan Zhao

  214. Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

    Article • The Journal of Physical Chemistry A, April 2009, American Chemical Society (ACS)

    Prof. Yan Zhao

  215. The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

    Article • Journal of Chemical Theory and Computation, March 2009, American Chemical Society (ACS)

    Prof. Yan Zhao

  216. Calculation of semiconductor band gaps with the M06-L density functional

    Article • The Journal of Chemical Physics, February 2009, American Institute of Physics

    Prof. Yan Zhao

  217. Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods

    Article • Journal of Chemical Theory and Computation, January 2009, American Chemical Society (ACS)

    Prof. Yan Zhao

  218. Comment on “More accurate generalized gradient approximation for solids”

    Article • Physical Review B, November 2008, American Physical Society (APS)

    Prof. Yan Zhao

  219. Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

    Article • Journal of Chemical Theory and Computation, October 2008, American Chemical Society (ACS)

    Prof. Yan Zhao

  220. Improved Description of Nuclear Magnetic Resonance Chemical Shielding Constants Using the M06-L Meta-Generalized-Gradient-Approximation Density Functional

    Article • The Journal of Physical Chemistry A, July 2008, American Chemical Society (ACS)

    Prof. Yan Zhao

  221. Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound

    Article • The Journal of Chemical Physics, May 2008, American Institute of Physics

    Prof. Yan Zhao

  222. Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods

    Article • The Journal of Physical Chemistry C, April 2008, American Chemical Society (ACS)

    Prof. Yan Zhao

  223. A Prototype for Graphene Material Simulation:  Structures and Interaction Potentials of Coronene Dimers

    Article • The Journal of Physical Chemistry C, February 2008, American Chemical Society (ACS)

    Prof. Yan Zhao

  224. How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?

    Article • The Journal of Physical Chemistry A, January 2008, American Chemical Society (ACS)

    Prof. Yan Zhao

  225. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals

    Article • Theoretical Chemistry Accounts, January 2008, Springer Science + Business Media

    Prof. Yan Zhao

  226. Density Functionals with Broad Applicability in Chemistry

    Article • Accounts of Chemical Research, January 2008, American Chemical Society (ACS)

    Prof. Yan Zhao

  227. Computational characterization and modeling of buckyball tweezers: density functional study of concave–convex π⋯π interactions

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Prof. Yan Zhao

  228. Multicoefficient Gaussian-3 Calculation of the Rate Constant for the OH + CH4 Reaction and Its 12C/13C Kinetic Isotope Effect with Emphasis on the Effects of Coordinate System and Torsional Treatment

    Article • The Journal of Physical Chemistry A, October 2007, American Chemical Society (ACS)

    Prof. Yan Zhao

  229. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other funct...

    Article • Theoretical Chemistry Accounts, July 2007, Springer Science + Business Media

    Prof. Yan Zhao

  230. Size-Selective Supramolecular Chemistry in a Hydrocarbon Nanoring

    Article • Journal of the American Chemical Society, June 2007, American Chemical Society (ACS)

    Prof. Yan Zhao

  231. Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations

    Article • Journal of Computational Chemistry, June 2007, Wiley

    Prof. Yan Zhao

  232. Thermochemical Kinetics of Hydrogen-Atom Transfers between Methyl, Methane, Ethynyl, Ethyne, and Hydrogen

    Article • The Journal of Physical Chemistry A, May 2007, American Chemical Society (ACS)

    Prof. Yan Zhao

  233. Attractive Noncovalent Interactions in the Mechanism of Grubbs Second-Generation Ru Catalysts for Olefin Metathesis

    Article • Organic Letters, April 2007, American Chemical Society (ACS)

    Prof. Yan Zhao

  234. Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics

    Article • Journal of Chemical Theory and Computation, December 2006, American Chemical Society (ACS)

    Prof. Yan Zhao

  235. Density Functionals for Noncovalent Interaction Energies of Biological Importance

    Article • Journal of Chemical Theory and Computation, December 2006, American Chemical Society (ACS)

    Prof. Yan Zhao

  236. How Well Can New-Generation Density Functionals Describe Protonated Epoxides Where Older Functionals Fail?

    Article • The Journal of Organic Chemistry, December 2006, American Chemical Society (ACS)

    Prof. Yan Zhao

  237. Density Functional for Spectroscopy:  No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

    Article • The Journal of Physical Chemistry A, November 2006, American Chemical Society (ACS)

    Prof. Yan Zhao

  238. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

    Article • The Journal of Chemical Physics, November 2006, American Institute of Physics

    Prof. Yan Zhao

  239. A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry

    Article • Organic Letters, November 2006, American Chemical Society (ACS)

    Prof. Yan Zhao

  240. Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations

    Article • Journal of Chemical Theory and Computation, August 2006, American Chemical Society (ACS)

    Prof. Yan Zhao

  241. Assessment of Density Functionals for π Systems:  Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases

    Article • The Journal of Physical Chemistry A, August 2006, American Chemical Society (ACS)

    Prof. Yan Zhao

  242. Comparative assessment of density functional methods for 3d transition-metal chemistry

    Article • The Journal of Chemical Physics, June 2006, American Institute of Physics

    Prof. Yan Zhao

  243. Assessment of Model Chemistries for Noncovalent Interactions

    Article • Journal of Chemical Theory and Computation, June 2006, American Chemical Society (ACS)

    Prof. Yan Zhao

  244. Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and its Use to Test Theoretical Methods

    Article • The Journal of Physical Chemistry A, March 2006, American Chemical Society (ACS)

    Prof. Yan Zhao

  245. Comparative DFT Study of van der Waals Complexes:  Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers

    Article • The Journal of Physical Chemistry A, March 2006, American Chemical Society (ACS)

    Prof. Yan Zhao

  246. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

    Article • Journal of Chemical Theory and Computation, February 2006, American Chemical Society (ACS)

    Prof. Yan Zhao

  247. Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reaction

    Article • The Journal of Chemical Physics, January 2006, American Institute of Physics

    Prof. Yan Zhao

  248. Density Functionals for Inorganometallic and Organometallic Chemistry

    Article • The Journal of Physical Chemistry A, November 2005, American Chemical Society (ACS)

    Prof. Yan Zhao

  249. Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions

    Article • The Journal of Chemical Physics, October 2005, American Institute of Physics

    Prof. Yan Zhao

  250. How Well Can Density Functional Methods Describe Hydrogen Bonds to π Acceptors?

    Article • The Journal of Physical Chemistry B, September 2005, American Chemical Society (ACS)

    Prof. Yan Zhao

  251. Infinite-Basis Calculations of Binding Energies for the Hydrogen Bonded and Stacked Tetramers of Formic Acid and Formamide and Their Use for Validation of Hybrid DFT and ab Initio Methods

    Article • The Journal of Physical Chemistry A, July 2005, American Chemical Society (ACS)

    Prof. Yan Zhao

  252. Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

    Article • The Journal of Physical Chemistry A, June 2005, American Chemical Society (ACS)

    Prof. Yan Zhao

  253. Databases for Transition Element Bonding:  Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations

    Article • The Journal of Physical Chemistry A, April 2005, American Chemical Society (ACS)

    Prof. Yan Zhao

  254. Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

    Article • Journal of Chemical Theory and Computation, April 2005, American Chemical Society (ACS)

    Prof. Yan Zhao

  255. Multicoefficient Extrapolated Density Functional Theory Studies of π···π Interactions:  The Benzene Dimer

    Article • The Journal of Physical Chemistry A, April 2005, American Chemical Society (ACS)

    Prof. Yan Zhao

  256. Temperature Dependence of Carbon-13 Kinetic Isotope Effects of Importance to Global Climate Change

    Article • Journal of the American Chemical Society, February 2005, American Chemical Society (ACS)

    Prof. Yan Zhao

  257. Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods

    Article • The Journal of Physical Chemistry A, February 2005, American Chemical Society (ACS)

    Prof. Yan Zhao

  258. The 6-31B(d) Basis Set and the BMC-QCISD and BMC-CCSD Multicoefficient Correlation Methods

    Article • The Journal of Physical Chemistry A, February 2005, American Chemical Society (ACS)

    Prof. Yan Zhao

  259. Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics

    Article • Physical Chemistry Chemical Physics, January 2005, Royal Society of Chemistry

    Prof. Yan Zhao

  260. How well can new-generation density functional methods describe stacking interactions in biological systems?

    Article • Physical Chemistry Chemical Physics, January 2005, Royal Society of Chemistry

    Prof. Yan Zhao

  261. Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions:  The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions

    Article • The Journal of Physical Chemistry A, July 2004, American Chemical Society (ACS)

    Prof. Yan Zhao

  262. Doubly Hybrid Meta DFT:  New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics

    Article • The Journal of Physical Chemistry A, May 2004, American Chemical Society (ACS)

    Prof. Yan Zhao

  263. Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics

    Article • The Journal of Physical Chemistry A, March 2004, American Chemical Society (ACS)

    Prof. Yan Zhao

  264. Tests of second-generation and third-generation density functionals for thermochemical kineticsElectronic supplementary information (ESI) available: Mean errors for pure and hybrid DFT methods. See http://www.rsc.org/suppdata/cp/b3/b316260e/

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Prof. Yan Zhao

  265. Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory

    Article • The Journal of Physical Chemistry A, February 2003, American Chemical Society (ACS)

    Prof. Yan Zhao