Prof. Yan Zhao

All Stories

1. 
   Unlocking solvation configuration in non-flammable fluorinated electrolytes enables aggressive high-voltage chemistries in lithium-metal batteries

   Article • Electrochimica Acta, October 2026, Elsevier

   Prof. Yan Zhao

2. 
   Topologically Robust New Silica Phase Decoupling Intrinsic Zero‐Strain Feature and High‐Capacity Li + Storage

   Article • Small Methods, August 2026, Wiley

   Prof. Yan Zhao

3. 
   Generative Models in Inorganic Crystals Discovery and Inverse Design

   Article • Energy & Environmental Materials, August 2026, Wiley

   Prof. Yan Zhao

4. 
   All-Printed MXene-Based Springs for Concurrent Bidirectional Hand Motion Capture

   Article • ACS Nano, May 2026, American Chemical Society (ACS)

   Prof. Yan Zhao

5. 
   Molecular design of gel electrolytes incorporating tetrahydrofuran moieties for anion immobilization toward high-performance Li metal batteries

   Article • Journal of Energy Chemistry, May 2026, Elsevier

   Prof. Yan Zhao

6. 
   Electronic, Dielectric, and Optical Properties of High- κ Oxides and Their Interfaces with Silicon

   Article • The Journal of Physical Chemistry C, April 2026, American Chemical Society (ACS)

   Prof. Yan Zhao

7. 
   Asymmetric Dual‐Electron Bridge Via Gradient Orbital Coupling for Robust Alkaline Oxygen Evolution in Low‐Iridium Water Electrolysis

   Article • Energy & Environmental Materials, April 2026, Wiley

   Prof. Yan Zhao

8. 
   Beyond VQE and QPE: a noise- and sampling-error-tolerant quantum algorithm with Heisenberg-limited precision

   Article • Quantum Information Processing, April 2026, Springer Science + Business Media

   Prof. Yan Zhao

9. 
   Breaking the passivation barrier via d-p orbital optimization for stable hydrogen production and sulfion upgrading

   Article • Applied Catalysis B Environment and Energy, April 2026, Elsevier

   Prof. Yan Zhao

10. 
    Boosting CO2 Reduction with Spinel CoAl2O4 Anchored on N-Doped Graphitic Carbon

    Article • Nanomaterials, March 2026, MDPI AG

    Prof. Yan Zhao

11. 
    In-situ anchored NiS nanoparticles on 3D honeycomb-like N,S dual-doped carbon matrixes as an advanced anode for sodium-ion batteries

    Article • Applied Surface Science, March 2026, Elsevier

    Prof. Yan Zhao

12. 
    Relaxation voltage-based dual-stream transfer attention network for state of health estimation of lithium-ion batteries

    Article • Journal of Energy Storage, February 2026, Elsevier

    Prof. Yan Zhao

13. 
    Interfacial and Ligand Dual Engineering Toward Energy‐Saving Hydrogen Production Coupled with Sulfion Degradation

    Article • Energy & Environmental Materials, January 2026, Wiley

    Prof. Yan Zhao

14. 
    Electrolyte-Induced Interphase Programming for Aprotic High-Energy Lithium Metal Batteries

    Article • ACS Energy Letters, January 2026, American Chemical Society (ACS)

    Prof. Yan Zhao

15. 
    Asymmetric dual-electron bridge via gradient orbital coupling for robust alkaline oxygen evolution in low-iridium water electrolysis

    Article • January 2026, Wiley

    Prof. Yan Zhao

16. 
    Twenty‐Minute Microwave‐Enabled Dual‐Anion Nickel Sulfoselenide Anodes for High‐Capacity Sodium/Potassium‐Ion Batteries and Durable Pouch Cells

    Article • Energy & Environmental Materials, January 2026, Wiley

    Prof. Yan Zhao

17. 
    Tailoring kinetic energy barriers in hollow bimetallic sulfides via amorphous engineering for advanced non-invasive saliva sensing

    Article • Biosensors and Bioelectronics, January 2026, Elsevier

    Prof. Yan Zhao

18. 
    Finding the Pareto front for high-entropy-alloy catalysts

    Article • Chemical Science, January 2026, Royal Society of Chemistry

    Prof. Yan Zhao

19. 
    Selective Anion‐Gating Interlayer Enables Chloride‐Resistant and Long‐Life Alkaline Seawater Electrolysis

    Article • Interdisciplinary Materials, January 2026, Wiley

    Prof. Yan Zhao

20. 
    Contact interfaces in anodes with large volume strain for high-performance lithium-ion storage

    Article • Energy & Environmental Science, January 2026, Royal Society of Chemistry

    Prof. Yan Zhao

21. 
    Supramolecular self-assembly-induced quasi-amorphization strengthens metal–support interfacial coupling for efficient CO 2 -to-CO electrocatalysis

    Article • Journal of Materials Chemistry A, January 2026, Royal Society of Chemistry

    Prof. Yan Zhao

22. 
    Designing Layered TaC for Superdense Li + Storage

    Article • Crystal Growth & Design, December 2025, American Chemical Society (ACS)

    Prof. Yan Zhao

23. 
    Synergistic Effects and Activity Descriptors in Double-Atom Catalysts for Electrochemical CO 2 Reduction: A Computational Insight

    Article • Langmuir, December 2025, American Chemical Society (ACS)

    Prof. Yan Zhao

24. 
    Depolarization Effect of (NH4)4EDTA on High-Cu-Content Anode Interface Enables Highly Reversible Zinc-metal Batteries

    Article • Nano Energy, December 2025, Elsevier

    Prof. Yan Zhao

25. 
    MXene triggers room-temperature 4D printing of advanced ionic hydrogels for sensitive electronic skin

    Article • Chemical Engineering Journal, December 2025, Elsevier

    Prof. Yan Zhao

26. 
    MatSci-ML Studio: an interactive workflow toolkit for automated machine learning in materials science

    Article • Journal of Materials Informatics, November 2025, OAE Publishing

    Prof. Yan Zhao

27. 
    Multiscale Ion-Electron Transport in 3D-Printed Hierarchically Porous Full Batteries

    Article • Nanomaterials, November 2025, MDPI AG

    Prof. Yan Zhao

28. 
    Pine-needle-like SnO2@ZnO heterostructures for enhanced room temperature H2S gas sensing

    Article • Chemical Engineering Journal, November 2025, Elsevier

    Prof. Yan Zhao

29. 
    Localized feature selection augmented dual-stream fusion network for state of health estimation of lithium-ion batteries

    Article • Journal of Energy Chemistry, October 2025, Elsevier

    Prof. Yan Zhao

30. 
    Theoretical study on one-dimensional carbon nitride doped with transition metal for highly efficient and selective nitrogen reduction reaction

    Article • Journal of Colloid and Interface Science, October 2025, Elsevier

    Prof. Yan Zhao

31. 
    A generalized epitaxy recipe for ternary van der Waals AB2X4 single crystalline thin films

    Article • Materials Today Physics, October 2025, Elsevier

    Prof. Yan Zhao

32. 
    Zn/Cu Co‐Deposition Enables Dynamic Interfacial Reconstruction for Stable Zinc‐Metal Batteries

    Article • Advanced Functional Materials, September 2025, Wiley

    Prof. Yan Zhao

33. 
    The impact of an aging society on higher education: A study in Bangkok and suburban areas

    Article • International Journal of Innovative Research and Scientific Studies, September 2025, International Journal of Innovative Research and Scientific Studies

    Prof. Yan Zhao

34. 
    Ligand-tuned surface reconstruction promotes oxygen evolution

    Article • Applied Catalysis B Environment and Energy, September 2025, Elsevier

    Prof. Yan Zhao

35. 
    Universal design of silicon-based anode with atomic line structure achieving Li+ solid-solution storage

    Article • Colloids and Surfaces A Physicochemical and Engineering Aspects, September 2025, Elsevier

    Prof. Yan Zhao

36. 
    Modulating *CO adsorption configuration over the CuPd/Cu interfaces to improve C-C coupling for enhanced acetate production

    Article • Applied Catalysis B Environment and Energy, August 2025, Elsevier

    Prof. Yan Zhao

37. 
    Industrializable interlayer with catalytic conversion of dead lithium for Ah–level Nickel–rich lithium metal batteries

    Article • Nature Communications, July 2025, Springer Science + Business Media

    Prof. Yan Zhao

38. 
    Computational screening of C6BN monolayer as a promising anode material for Li/Na-ion batteries

    Article • Journal of Power Sources, July 2025, Elsevier

    Prof. Yan Zhao

39. 
    A Universal Multiscale Ion–Electron Dual Regulation for on‐Demand All‐3D‐Printed High‐Voltage Full Batteries

    Article • Advanced Functional Materials, June 2025, Wiley

    Prof. Yan Zhao

40. 
    Virtual screening of metal centers in metal–organic frameworks to address the shuttle effect and sluggish kinetics in lithium–sulfur batteries

    Article • Applied Surface Science, June 2025, Elsevier

    Prof. Yan Zhao

41. 
    Artificial Intelligence‐Driven Innovations in Hydrogen Storage Technology

    Article • Energy & Environmental Materials, May 2025, Wiley

    Prof. Yan Zhao

42. 
    Transition Metal/Metal Sulfide Heterostructures Boost Energy Saving Hydrogen Production Coupled with Sulfion Degradation

    Article • Chemistry - A European Journal, May 2025, Wiley

    Prof. Yan Zhao

43. 
    20-Minute Microwave-Enabled Dual-Anion Nickel Sulfoselenide Anodes for High-Capacity Sodium/Potassium-Ion Batteries and Durable Pouch Cells

    Article • May 2025, Wiley

    Prof. Yan Zhao

44. 
    Feature-enhanced encoder-decoder model for accurate lithium-ion battery state of health estimation

    Article • Journal of Energy Storage, May 2025, Elsevier

    Prof. Yan Zhao

45. 
    Coupling Ultrafine Transition Metal and Rare Earth Oxide Nanocrystals toward Highly Active and Stable Catalysts for Lithium–Sulfur Batteries

    Article • ACS Nano, April 2025, American Chemical Society (ACS)

    Prof. Yan Zhao

46. 
    Topological elastic liquid diode

    Article • Science Advances, April 2025, American Association for the Advancement of Science

    Prof. Yan Zhao

47. 
    Investigating MA MX–NiSe2@C heterostructures to boost reaction kinetics in Lithium-Sulfur batteries

    Article • Chemical Engineering Journal, April 2025, Elsevier

    Prof. Yan Zhao

48. 
    Engineering hybrid CuS/Co3S4 nanocages by ion reutilization for highly sensitive glucose sensing platforms

    Article • Talanta, April 2025, Elsevier

    Prof. Yan Zhao

49. 
    Interfacial engineering of cage-like ZnCoO s-scheme heterojunction embedded in honeycomb N-doped graphitic carbon for enhanced photocatalytic CO2 reduction

    Article • Chemical Engineering Journal, April 2025, Elsevier

    Prof. Yan Zhao

50. 
    Spontaneous Formation of Robust Hybrid Organic/Inorganic Interface for Advancing Lithium Metal Batteries

    Article • ACS Applied Materials & Interfaces, April 2025, American Chemical Society (ACS)

    Prof. Yan Zhao

51. 
    Role of metal-organic frameworks in mitigating the shuttle effect and accelerating reaction kinetics in lithium-sulfur Batteries:A density functional theory study

    Article • Journal of Power Sources, March 2025, Elsevier

    Prof. Yan Zhao

52. 
    Scalable and sustainable sulfonated cellulose separators toward practical Ah-level aqueous batteries

    Article • Energy Storage Materials, March 2025, Elsevier

    Prof. Yan Zhao

53. 
    Computational study on two-dimensional transition metal borides for enhanced lithium-sulfur battery performance: Insights on anchoring, catalytic activity, and solvation effects

    Article • Journal of Colloid and Interface Science, February 2025, Elsevier

    Prof. Yan Zhao

54. 
    Recent Applications of Theoretical Calculations and Artificial Intelligence in Solid-State Electrolyte Research: A Review

    Article • Nanomaterials, January 2025, MDPI AG

    Prof. Yan Zhao

55. 
    Nanostructured Materials for Carbon Neutrality

    Article • Nanomaterials, January 2025, MDPI AG

    Prof. Yan Zhao

56. 
    Interlayer and O-vacancy engineering co-boosting fast kinetics and stable structure of hydrated sodium ammonium vanadate for aqueous zinc-ion battery

    Article • Chemical Engineering Journal, January 2025, Elsevier

    Prof. Yan Zhao

57. 
    A DFT study on the surface reaction mechanisms on 4H-SiC surfaces with gaseous species from the MTS-H2 gas-phase system

    Article • New Journal of Chemistry, January 2025, Royal Society of Chemistry

    Prof. Yan Zhao

58. 
    Boosting stability and rate performance in sodium-ion batteries: first-principles insights into K+/NH4+ doped NaV3O8 cathodes

    Article • Journal of Materials Chemistry A, January 2025, Royal Society of Chemistry

    Prof. Yan Zhao

59. 
    Rational design of a two-dimensional metal–organic framework for high-efficiency bifunctional oxygen electrocatalysis

    Article • Journal of Materials Chemistry A, January 2025, Royal Society of Chemistry

    Prof. Yan Zhao

60. 
    Transition metal-doped cobalt phosphide for efficient hydrazine oxidation: a density functional theory study

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Prof. Yan Zhao

61. 
    Nitrogen-coordinated iridium doped on blue phosphorene as a bidirectional electrocatalyst for lithium–oxygen batteries: a first-principles study

    Article • Journal of Materials Chemistry A, January 2025, Royal Society of Chemistry

    Prof. Yan Zhao

62. 
    Amorphous Metal Metaphosphate for Oxygen Reduction

    Article • Interdisciplinary Materials, December 2024, Wiley

    Prof. Yan Zhao

63. 
    Enhancing photocatalytic CO2 reduction activity through Cobalt-Bismuth bimetallic Nanoparticle-Modified Nitrogen-Doped graphite carbon

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

    Prof. Yan Zhao

64. 
    Leveraging doping strategies and interface engineering to enhance catalytic transformation of lithium polysulfides for high-performance lithium-sulfur batteries

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

    Prof. Yan Zhao

65. 
    Sodium Vanadates for Metal‐Ion Batteries: Recent Advances and Perspectives

    Article • Small, October 2024, Wiley

    Prof. Yan Zhao

66. 
    Modulation of d-Orbital Interactions in Dual-Atom Catalysts for Enhanced Polysulfide Anchoring and Kinetics in Lithium–Sulfur Batteries

    Article • ACS Applied Materials & Interfaces, October 2024, American Chemical Society (ACS)

    Prof. Yan Zhao

67. 
    Constructing of n‐Type Semiconductor Heterostructures for Efficient Hydrazine‐Assisted Hydrogen Production

    Article • Advanced Functional Materials, September 2024, Wiley

    Prof. Yan Zhao

68. 
    Molecular Design Boosts Hydrolytic Stability of Diisopropanolamine Boronic Ester Hydrogel for Long-Term Drug Release

    Article • Chemistry of Materials, August 2024, American Chemical Society (ACS)

    Prof. Yan Zhao

69. 
    Femtosecond laser shock peening Cu-Zn welds: Experiments and multi-scale modeling investigation

    Article • Optics and Lasers in Engineering, July 2024, Elsevier

    Prof. Yan Zhao

70. 
    Buried interface molecular hybrid for inverted perovskite solar cells

    Article • Nature, June 2024, Springer Science + Business Media

    Prof. Yan Zhao

71. 
    Reaction Center Shifting in Partially Fluorinated Electrolytes for Robust Lithium Metal Battery

    Article • ChemSusChem, June 2024, Wiley

    Prof. Yan Zhao

72. 
    The investigation of initial decomposition paths of methyltrichlorosilane on (0001) and (0001¯) ...

    Article • Surface Science, June 2024, Elsevier

    Prof. Yan Zhao

73. 
    Self‐Assembled Protection Layer Induced by Bifunctional Additive for Reversible Aqueous Zinc Metal Battery

    Article • Advanced Functional Materials, May 2024, Wiley

    Prof. Yan Zhao

74. 
    Unveiling the Thermal Transitions of Silver Nanowires via In Situ TEM: Insights into Energy Transfer and Interfacial Stability

    Article • The Journal of Physical Chemistry C, May 2024, American Chemical Society (ACS)

    Prof. Yan Zhao

75. 
    Boosting photocatalytic degradation of levofloxacin over plasmonic TiO2-x/TiN heterostructure

    Article • Applied Surface Science, May 2024, Elsevier

    Prof. Yan Zhao

76. 
    Li‐Ion Transport Mechanisms in Selenide‐Based Solid‐State Electrolytes in Lithium‐Metal Batteries: A Study of Li8SeN2, Li7PSe6, and Li6PS...

    Article • Energy & Environmental Materials, April 2024, Tsinghua University Press

    Prof. Yan Zhao, Prof. Yan Zhao

77. 
    In‐Situ Spontaneous Electropolymerization Enables Robust Hydrogel Electrolyte Interfaces in Aqueous Batteries

    Article • Angewandte Chemie, April 2024, Wiley

    Prof. Yan Zhao

78. 
    In‐Situ Spontaneous Electropolymerization Enables Robust Hydrogel Electrolyte Interfaces in Aqueous Batteries

    Article • Angewandte Chemie, April 2024, Wiley

    Prof. Yan Zhao

79. 
    Theoretical Investigation of Nonmetallic Single-Atom Catalysts for Polysulfide Immobilization and Kinetic Enhancement in Lithium–Sulfur Batteries

    Article • The Journal of Physical Chemistry C, April 2024, American Chemical Society (ACS)

    Prof. Yan Zhao

80. 
    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

81. 
    Self‐Limited Formation of Cobalt Nanoparticles for Spontaneous Hydrogen Production through Hydrazine Electrooxidation

    Article • Small, March 2024, Wiley

    Prof. Yan Zhao

82. 
    Iron Molybdenum Sulfide‐Supported Ultrafine Ru Nanoclusters for Robust Sulfion Degradation‐Assisted Hydrogen Production

    Article • Advanced Functional Materials, March 2024, Wiley

    Prof. Yan Zhao

83. 
    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

84. 
    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

85. 
    Fish Skin‐Inspired Janus Hydrogel Coating for Drag Reduction†

    Article • Chinese Journal of Chemistry, January 2024, Wiley

    Prof. Yan Zhao

86. 
    First-Principles Calculations for Lithium-Sulfur Batteries

    Article • January 2024, Springer Science + Business Media

    Prof. Yan Zhao

87. 
    Dynamic multifunctional metasurfaces: an inverse design deep learning approach

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

    Prof. Yan Zhao

88. 
    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

89. 
    Phase field modeling of lithium deposition in porous lithium metal anodes

    Article • Journal of Energy Storage, December 2023, Elsevier

    Prof. Yan Zhao

90. 
    Crystal Engineering of Silica Anode Achieving Intrinsic Zero‐Strain

    Article • Advanced Materials, November 2023, Wiley

    Prof. Yan Zhao

91. 
    Transforming main-group elements into highly active single-atom electrocatalysts for oxygen reduction reactions

    Article • Electrochimica Acta, November 2023, Elsevier

    Prof. Yan Zhao

92. 
    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

93. 
    Butyl ether as Co-diluent in medium-concentrated electrolyte for Li-S battery

    Article • Journal of Energy Chemistry, October 2023, Elsevier

    Prof. Yan Zhao

94. 
    CdS-assisted ultrathin porous nitrogen-vacancy carbon nitride nanosheets for visible-light photocatalytic CO2 reduction

    Article • Carbon, October 2023, Elsevier

    Prof. Yan Zhao

95. 
    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

96. 
    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

97. 
    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

98. 
    Recent advances and applications of machine learning in electrocatalysis

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

    Prof. Yan Zhao

99. 
    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

100. 
     Surface passivation for highly active, selective, stable, and scalable CO2 electroreduction

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

     Prof. Yan Zhao

101. 
     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

102. 
     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

103. 
     Tailoring activity of iron phthalocyanine by edge-nitrogen sites induced electronic delocalization

     Article • Applied Surface Science, July 2023, Elsevier

     Prof. Yan Zhao

104. 
     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

105. 
     Electronic and Vacancy Engineering of Mo–RuCoOx Nanoarrays for High‐Efficiency Water Splitting

     Article • Advanced Functional Materials, June 2023, Wiley

     Prof. Yan Zhao

106. 
     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

107. 
     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

108. 
     Bi2MoO6 Embedded in 3D Porous N,O-Doped Carbon Nanosheets for Photocatalytic CO2 Reduction

     Article • Nanomaterials, May 2023, MDPI AG

     Prof. Yan Zhao

109. 
     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

110. 
     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

111. 
     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

112. 
     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

113. 
     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

114. 
     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

115. 
     Multifunctional Multilayer Nanospheres for Ion Regulation in Lithium Metal Batteries

     Article • Batteries, February 2023, MDPI AG

     Prof. Yan Zhao

116. 
     Phosphate‐Rich Interface for a Highly Stable and Safe 4.6 V LiCoO2 Cathode

     Article • Advanced Materials, February 2023, Wiley

     Prof. Yan Zhao

117. 
     NH4+ Deprotonation at Interfaces Induced Reversible H3O+/NH4+ Co‐insertion/Extraction

     Article • Angewandte Chemie, February 2023, Wiley

     Prof. Yan Zhao

118. 
     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

119. 
     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

120. 
     Photothermal bleaching of nickel dithiolene for bright multi-colored 3D printed parts

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

     Prof. Yan Zhao

121. 
     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

122. 
     A highly efficient high-entropy metal hydroxymethylate electrocatalyst for oxygen evolution reaction

     Article • Chemical Engineering Journal, February 2023, Elsevier

     Prof. Yan Zhao

123. 
     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

124. 
     Tuning Structural and Electronic Configuration of FeN4 via External S for Enhanced Oxygen Reduction Reaction

     Article • Energy & Environmental Materials, January 2023, Tsinghua University Press

     Prof. Yan Zhao

125. 
     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

126. 
     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

127. 
     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

128. 
     Constructing Bimetallic Heterostructure as Anodes for Sodium Storage with Superior Stability and High Capacity

     Article • January 2023, Elsevier

     Prof. Yan Zhao

129. 
     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, Dr. Huanxin Li

130. 
     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

131. 
     Tailoring Activity of Iron Phthalocyanine by Edge-Nitrogen Sites Induced Electronic Delocalization

     Article • January 2023, Elsevier

     Prof. Yan Zhao

132. 
     Transforming Main-Group Elements into Highly Active Single-Atom Electrocatalysts for Oxygen Reduction Reactions

     Article • January 2023, Elsevier

     Prof. Yan Zhao

133. 
     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

134. 
     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

135. 
     Strategy to weaken the oxygen adsorption on single-atom catalysts towards oxygen-involved reactions

     Article • Materials Today Advances, December 2022, Elsevier

     Prof. Yan Zhao

136. 
     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

137. 
     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

138. 
     Operando Observation of Coupled Discontinuous-Continuous Transitions in Ion-Stabilized Intercalation Cathodes

     Article • Batteries, November 2022, MDPI AG

     Prof. Yan Zhao

139. 
     Hydrofluoroether Diluted Dual‐Salts‐Based Electrolytes for Lithium‐Sulfur Batteries with Enhanced Lithium Anode Protection

     Article • Small, November 2022, Wiley

     Prof. Yan Zhao

140. 
     Interfacial and Vacancies Engineering of Copper Nickel Sulfide for Enhanced Oxygen Reduction and Alcohols Oxidation Activity

     Article • Energy & Environmental Materials, November 2022, Tsinghua University Press

     Prof. Yan Zhao

141. 
     Machine learning for battery research

     Article • Journal of Power Sources, November 2022, Elsevier

     Prof. Yan Zhao

142. 
     Guided lithium nucleation and growth on lithiophilic tin-decorated copper substrate

     Article • Journal of Energy Chemistry, November 2022, Elsevier

     Prof. Yan Zhao

143. 
     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

144. 
     High voltage and robust lithium metal battery enabled by highly-fluorinated interphases

     Article • Energy Storage Materials, October 2022, Elsevier

     Prof. Yan Zhao

145. 
     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

146. 
     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

147. 
     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

148. 
     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

149. 
     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

150. 
     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

151. 
     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

152. 
     K+ Induced Phase Transformation of Layered Titanium Disulfide Boosts Ultrafast Potassium‐Ion Storage

     Article • Advanced Functional Materials, July 2022, Wiley

     Prof. Yan Zhao

153. 
     Effective Passivation with Size‐Matched Alkyldiammonium Iodide for High‐Performance Inverted Perovskite Solar Cells

     Article • Advanced Functional Materials, July 2022, Wiley

     Prof. Yan Zhao

154. 
     Bioinspired mechanically interlocking holey graphene@SiO2 anode

     Article • Interdisciplinary Materials, July 2022, Wiley

     Prof. Yan Zhao

155. 
     Accelerating conversion of LiPSs on strain-induced MXene for high-performance Li-S battery

     Article • Chemical Engineering Journal, July 2022, Elsevier

     Prof. Yan Zhao

156. 
     Stereoconvergent and stepwise 1,3-dipolar cycloadditions of nitrile oxides and nitrile imines

     Article • Chinese Chemical Letters, June 2022, Elsevier

     Prof. Yan Zhao

157. 
     Tailoring the microenvironment in Fe–N–C electrocatalysts for optimal oxygen reduction reaction performance

     Article • Science Bulletin, June 2022, Elsevier

     Prof. Yan Zhao

158. 
     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

159. 
     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

160. 
     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

161. 
     Toward enhanced alkaline hydrogen electrocatalysis with transition metal-functionalized nitrogen-doped carbon supports

     Article • Chinese Journal of Catalysis, May 2022, Elsevier

     Prof. Yan Zhao

162. 
     Large‐Scale Integration of Zinc Metasilicate Interface Layer Guiding Well‐Regulated Zn Deposition

     Article • Advanced Materials, April 2022, Wiley

     Prof. Yan Zhao

163. 
     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

164. 
     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

165. 
     Ligand Modulation of Active Sites to Promote Electrocatalytic Oxygen Evolution

     Article • Advanced Materials, April 2022, Wiley

     Prof. Yan Zhao

166. 
     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

167. 
     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

168. 
     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

169. 
     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

170. 
     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

171. 
     Electronic Localization Derived Excellent Stability of Li Metal Anode with Ultrathin Alloy

     Article • Advanced Science, February 2022, Wiley

     Prof. Yan Zhao

172. 
     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

173. 
     Tunable Ru‐Ru2P heterostructures with charge redistribution for efficient pH‐universal hydrogen evolution

     Article • InfoMat, January 2022, Wiley

     Prof. Yan Zhao

174. 
     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

175. 
     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

176. 
     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

177. 
     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

178. 
     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

179. 
     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

180. 
     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

181. 
     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

182. 
     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

183. 
     Interfacial gliding-driven lattice oxygen release in layered cathodes

     Article • Cell Reports Physical Science, January 2022, Elsevier

     Prof. Yan Zhao

184. 
     Low-coordinated cobalt arrays for efficient hydrazine electrooxidation

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

     Prof. Yan Zhao

185. 
     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

186. 
     All-Fluorinated Electrolyte Directly Tuned Li+ Solvation Sheath Enabling High-Quality Passivated Interfaces for Robust Li Metal Battery Under High Voltage Operation

     Article • January 2022, Elsevier

     Prof. Yan Zhao

187. 
     Constructing Electrocatalysts with Composition Gradient Distribution by Solubility Product Theory: Amorphous/Crystalline Conife-Ldh Hollow Nanocages

     Article • January 2022, Elsevier

     Prof. Yan Zhao

188. 
     Machine Learning for Battery Research

     Article • January 2022, Elsevier

     Prof. Yan Zhao

189. 
     Programming a Triple-Shelled Cus@Ni(Oh)2@Cus Heterogeneous Nanocage as Robust Electrocatalysts Enabling Long-Term Highly Sensitive Glucose Detection

     Article • January 2022, Elsevier

     Prof. Yan Zhao

190. 
     Three-Dimensional Palm Frondlike Co3o4@Nio/Graphitic Carbon Composite for Photocatalytic Co2 Reduction

     Article • January 2022, Elsevier

     Prof. Yan Zhao

191. 
     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

192. 
     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

193. 
     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

194. 
     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

195. 
     Development of a curcumin-based antifouling and anticorrosion sustainable polybenzoxazine resin composite coating

     Article • Composites Part B Engineering, November 2021, Elsevier

     Prof. Yan Zhao

196. 
     Gradient SEI layer induced by liquid alloy electrolyte additive for high rate lithium metal battery

     Article • Nano Energy, October 2021, Elsevier

     Prof. Yan Zhao

197. 
     Gradient sulfur fixing separator with catalytic ability for stable lithium sulfur battery

     Article • Chemical Engineering Journal, October 2021, Elsevier

     Prof. Yan Zhao

198. 
     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

199. 
     Density Functional Theory for Electrocatalysis

     Article • Energy & Environmental Materials, August 2021, Tsinghua University Press

     Prof. Yan Zhao

200. 
     Activating Inert Sites in Cobalt Silicate Hydroxides for Oxygen Evolution through Atomically Doping

     Article • Energy & Environmental Materials, August 2021, Tsinghua University Press

     Prof. Yan Zhao

201. 
     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

202. 
     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

203. 
     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

204. 
     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

205. 
     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

206. 
     Computational investigation of 2D 3d/4d hexagonal transition metal borides for metal-ion batteries

     Article • Electrochimica Acta, July 2021, Elsevier

     Prof. Yan Zhao

207. 
     Revealing the Multi‐Electron Reaction Mechanism of Na3V2O2(PO4)2F Towards Improved Lithium Storage

     Article • ChemSusChem, June 2021, Wiley

     Prof. Yan Zhao

208. 
     Atomistic Modeling of PEDOT:PSS Complexes II: Force Field Parameterization

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

     Prof. Yan Zhao

209. 
     Phosphorus-doped thick carbon electrode for high-energy density and long-life supercapacitors

     Article • Chemical Engineering Journal, June 2021, Elsevier

     Prof. Yan Zhao

210. 
     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

211. 
     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

212. 
     Quicker and More Zn2+ Storage Predominantly from the Interface

     Article • Advanced Materials, May 2021, Wiley

     Prof. Yan Zhao

213. 
     Rationally design lithiophilic surfaces toward high−energy Lithium metal battery

     Article • Energy Storage Materials, May 2021, Elsevier

     Prof. Yan Zhao

214. 
     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

215. 
     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

216. 
     Atomistic Modeling of PEDOT:PSS Complexes I: DFT Benchmarking

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

     Prof. Yan Zhao

217. 
     Interface cation migration kinetics induced oxygen release heterogeneity in layered lithium cathodes

     Article • Energy Storage Materials, April 2021, Elsevier

     Prof. Yan Zhao

218. 
     The stability analysis of the monolayer triangular borophene adsorbed on substrates: First-principles simulation

     Article • Computational Materials Science, April 2021, Elsevier

     Prof. Yan Zhao

219. 
     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

220. 
     Niobium oxyphosphate nanosheet assembled two-dimensional anode material for enhanced lithium storage

     Article • Journal of Energy Chemistry, February 2021, Elsevier

     Prof. Yan Zhao

221. 
     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

222. 
     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

223. 
     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

224. 
     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

225. 
     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

226. 
     Transition metals doped borophene-graphene heterostructure for robust polysulfide anchoring: A first principle study

     Article • Applied Surface Science, December 2020, Elsevier

     Prof. Yan Zhao

227. 
     Multilayer stabilization for fabricating high-loading single-atom catalysts

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

     Prof. Yan Zhao

228. 
     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

229. 
     Active sites enriched hard carbon porous nanobelts for stable and high-capacity potassium-ion storage

     Article • Nano Energy, November 2020, Elsevier

     Prof. Yan Zhao

230. 
     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, Tsinghua University Press

     Prof. Yan Zhao

231. 
     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

232. 
     Heterostructure Design in Bimetallic Phthalocyanine Boosts Oxygen Reduction Reaction Activity and Durability

     Article • Advanced Functional Materials, September 2020, Wiley

     Prof. Yan Zhao

233. 
     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

234. 
     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

235. 
     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

236. 
     Facet‐Dependent Oxygen Reduction Reaction Activity on the Surfaces of Co3O4

     Article • Energy & Environmental Materials, August 2020, Tsinghua University Press

     Prof. Yan Zhao

237. 
     Nano‐Ferric Oxide Embedded in Graphene Oxide: High‐performance Electrocatalyst for Nitrogen Reduction at Ambient Condition

     Article • Energy & Environmental Materials, July 2020, Tsinghua University Press

     Prof. Yan Zhao

238. 
     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

239. 
     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

240. 
     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

241. 
     Gas Adsorption Investigation on SiGe Monolayer: A First-Principle Calculation

     Article • Sensors, May 2020, MDPI AG

     Prof. Yan Zhao

242. 
     NWChem: Past, present, and future

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

     Prof. Yan Zhao, Professor Martin Zacharias

243. 
     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

244. 
     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

245. 
     Multi‐coefficients correlation methods

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

     Prof. Yan Zhao

246. 
     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

247. 
     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

248. 
     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

249. 
     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

250. 
     Electronic Structure and Optical Properties of YAlN: A First‐Principles Study

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

     Prof. Yan Zhao

251. 
     Multistep Reaction Pathway for CO2 Reduction on Hydride‐Capped Si Nanosheets

     Article • ChemCatChem, January 2020, Wiley

     Prof. Yan Zhao

252. 
     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

253. 
     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

254. 
     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

255. 
     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

256. 
     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

257. 
     Density Functional Theory for Battery Materials

     Article • Energy & Environmental Materials, December 2019, Wiley

     Prof. Yan Zhao

258. 
     Uniform zeolitic imidazolate framework coating via in situ recoordination for efficient polysulfide trapping

     Article • Energy Storage Materials, December 2019, Elsevier

     Prof. Yan Zhao

259. 
     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

260. 
     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

261. 
     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

262. 
     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

263. 
     Superior Hydrogen Evolution Reaction Performance in 2H‐MoS2 to that of 1T Phase

     Article • Small, June 2019, Wiley

     Prof. Yan Zhao

264. 
     Identification of Phase Control of Carbon‐Confined Nb2O5 Nanoparticles toward High‐Performance Lithium Storage

     Article • Advanced Energy Materials, March 2019, Wiley

     Prof. Yan Zhao

265. 
     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

266. 
     Revealing the atomistic origin of the disorder-enhanced Na-storage performance in NaFePO4 battery cathode

     Article • Nano Energy, March 2019, Elsevier

     Prof. Yan Zhao

267. 
     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

268. 
     Structure and Electric Properties of Titanosilicates: A <sub>2</sub>TiSi <sub>2</sub>O <sub>8</sub> (A= Ba, Sr), A Family of Functional Materials with Wide Band Gaps, High Breakdown Strength and High Thermal Stability

     Article • January 2019, Elsevier

     Prof. Yan Zhao

269. 
     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

270. 
     Lithiophilic-lithiophobic gradient interfacial layer for a highly stable lithium metal anode

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

     Prof. Yan Zhao

271. 
     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

272. 
     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

273. 
     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

274. 
     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

275. 
     Extrapolation of high-order correlation energies: the WMS model

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

     Prof. Yan Zhao

276. 
     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

277. 
     Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

     Article • Molecular Physics, September 2014, Taylor & Francis

     Prof. Yan Zhao, Associate Professor Jun Yang

278. 
     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

279. 
     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

280. 
     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

281. 
     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

282. 
     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

283. 
     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

284. 
     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

285. 
     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

286. 
     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

287. 
     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

288. 
     Applications and validations of the Minnesota density functionals

     Article • Chemical Physics Letters, January 2011, Elsevier

     Prof. Yan Zhao

289. 
     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

290. 
     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

291. 
     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

292. 
     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

293. 
     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

294. 
     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

295. 
     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

296. 
     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

297. 
     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

298. 
     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

299. 
     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

300. 
     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

301. 
     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

302. 
     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

303. 
     Comment on “More accurate generalized gradient approximation for solids”

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

     Prof. Yan Zhao

304. 
     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

305. 
     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

306. 
     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

307. 
     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

308. 
     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

309. 
     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

310. 
     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

311. 
     Density Functionals with Broad Applicability in Chemistry

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

     Prof. Yan Zhao

312. 
     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

313. 
     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

314. 
     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

315. 
     Size-Selective Supramolecular Chemistry in a Hydrocarbon Nanoring

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

     Prof. Yan Zhao

316. 
     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

317. 
     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

318. 
     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

319. 
     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

320. 
     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

321. 
     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

322. 
     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

323. 
     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

324. 
     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

325. 
     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

326. 
     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

327. 
     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

328. 
     Assessment of Model Chemistries for Noncovalent Interactions

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

     Prof. Yan Zhao

329. 
     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

330. 
     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

331. 
     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

332. 
     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

333. 
     Density Functionals for Inorganometallic and Organometallic Chemistry

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

     Prof. Yan Zhao

334. 
     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

335. 
     How Well Can Density Functional Methods Describe Hydrogen Bonds to π Acceptors?

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

     Prof. Yan Zhao

336. 
     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

337. 
     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

338. 
     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

339. 
     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

340. 
     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

341. 
     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

342. 
     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

343. 
     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

344. 
     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

345. 
     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

346. 
     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

347. 
     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

348. 
     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

349. 
     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

350. 
     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