Prof. Yan Zhao

All Stories

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

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

Prof. Yan Zhao
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
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
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
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
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
Boosting CO2 Reduction with Spinel CoAl2O4 Anchored on N-Doped Graphitic Carbon

Article • Nanomaterials, March 2026, MDPI AG

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

Article • Energy & Environmental Materials, January 2026, Wiley

Prof. Yan Zhao
Electrolyte-Induced Interphase Programming for Aprotic High-Energy Lithium Metal Batteries

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

Prof. Yan Zhao
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
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
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
Finding the Pareto front for high-entropy-alloy catalysts

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

Prof. Yan Zhao
Selective Anion‐Gating Interlayer Enables Chloride‐Resistant and Long‐Life Alkaline Seawater Electrolysis

Article • Interdisciplinary Materials, January 2026, Wiley

Prof. Yan Zhao
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
Designing Layered TaC for Superdense Li + Storage

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

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

Article • Chemical Engineering Journal, December 2025, Elsevier

Prof. Yan Zhao
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
Multiscale Ion-Electron Transport in 3D-Printed Hierarchically Porous Full Batteries

Article • Nanomaterials, November 2025, MDPI AG

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

Article • Chemical Engineering Journal, November 2025, Elsevier

Prof. Yan Zhao
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
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
A generalized epitaxy recipe for ternary van der Waals AB2X4 single crystalline thin films

Article • Materials Today Physics, October 2025, Elsevier

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

Article • Advanced Functional Materials, September 2025, Wiley

Prof. Yan Zhao
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
Ligand-tuned surface reconstruction promotes oxygen evolution

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

Prof. Yan Zhao
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
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
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
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
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
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
Artificial Intelligence‐Driven Innovations in Hydrogen Storage Technology

Article • Energy & Environmental Materials, May 2025, Wiley

Prof. Yan Zhao
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
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
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
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
Topological elastic liquid diode

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

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

Article • Chemical Engineering Journal, April 2025, Elsevier

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

Article • Talanta, April 2025, Elsevier

Prof. Yan Zhao
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
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
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
Scalable and sustainable sulfonated cellulose separators toward practical Ah-level aqueous batteries

Article • Energy Storage Materials, March 2025, Elsevier

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

Article • Nanomaterials, January 2025, MDPI AG

Prof. Yan Zhao
Nanostructured Materials for Carbon Neutrality

Article • Nanomaterials, January 2025, MDPI AG

Prof. Yan Zhao
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
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
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
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
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
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
Amorphous Metal Metaphosphate for Oxygen Reduction

Article • Interdisciplinary Materials, December 2024, Wiley

Prof. Yan Zhao
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
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
Sodium Vanadates for Metal‐Ion Batteries: Recent Advances and Perspectives

Article • Small, October 2024, Wiley

Prof. Yan Zhao
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
Constructing of n‐Type Semiconductor Heterostructures for Efficient Hydrazine‐Assisted Hydrogen Production

Article • Advanced Functional Materials, September 2024, Wiley

Prof. Yan Zhao
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
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
Buried interface molecular hybrid for inverted perovskite solar cells

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

Prof. Yan Zhao
Reaction Center Shifting in Partially Fluorinated Electrolytes for Robust Lithium Metal Battery

Article • ChemSusChem, June 2024, Wiley

Prof. Yan Zhao
The investigation of initial decomposition paths of methyltrichlorosilane on (0001) and (0001¯) ...

Article • Surface Science, June 2024, Elsevier

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

Article • Advanced Functional Materials, May 2024, Wiley

Prof. Yan Zhao
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
Boosting photocatalytic degradation of levofloxacin over plasmonic TiO2-x/TiN heterostructure

Article • Applied Surface Science, May 2024, Elsevier

Prof. Yan Zhao
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
In‐Situ Spontaneous Electropolymerization Enables Robust Hydrogel Electrolyte Interfaces in Aqueous Batteries

Article • Angewandte Chemie, April 2024, Wiley

Prof. Yan Zhao
In‐Situ Spontaneous Electropolymerization Enables Robust Hydrogel Electrolyte Interfaces in Aqueous Batteries

Article • Angewandte Chemie, April 2024, Wiley

Prof. Yan Zhao
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
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
Self‐Limited Formation of Cobalt Nanoparticles for Spontaneous Hydrogen Production through Hydrazine Electrooxidation

Article • Small, March 2024, Wiley

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

Article • Advanced Functional Materials, March 2024, Wiley

Prof. Yan Zhao
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
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
Fish Skin‐Inspired Janus Hydrogel Coating for Drag Reduction†

Article • Chinese Journal of Chemistry, January 2024, Wiley

Prof. Yan Zhao
First-Principles Calculations for Lithium-Sulfur Batteries

Article • January 2024, Springer Science + Business Media

Prof. Yan Zhao
Dynamic multifunctional metasurfaces: an inverse design deep learning approach

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

Prof. Yan Zhao
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
Phase field modeling of lithium deposition in porous lithium metal anodes

Article • Journal of Energy Storage, December 2023, Elsevier

Prof. Yan Zhao
Crystal Engineering of Silica Anode Achieving Intrinsic Zero‐Strain

Article • Advanced Materials, November 2023, Wiley

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

Article • Electrochimica Acta, November 2023, Elsevier

Prof. Yan Zhao
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
Butyl ether as Co-diluent in medium-concentrated electrolyte for Li-S battery

Article • Journal of Energy Chemistry, October 2023, Elsevier

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

Article • Carbon, October 2023, Elsevier

Prof. Yan Zhao
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
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
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
Recent advances and applications of machine learning in electrocatalysis

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

Prof. Yan Zhao
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
Surface passivation for highly active, selective, stable, and scalable CO2 electroreduction

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

Prof. Yan Zhao
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
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
Tailoring activity of iron phthalocyanine by edge-nitrogen sites induced electronic delocalization

Article • Applied Surface Science, July 2023, Elsevier

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

Article • Advanced Functional Materials, June 2023, Wiley

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

Article • Nanomaterials, May 2023, MDPI AG

Prof. Yan Zhao
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
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
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
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
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
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
Multifunctional Multilayer Nanospheres for Ion Regulation in Lithium Metal Batteries

Article • Batteries, February 2023, MDPI AG

Prof. Yan Zhao
Phosphate‐Rich Interface for a Highly Stable and Safe 4.6 V LiCoO2 Cathode

Article • Advanced Materials, February 2023, Wiley

Prof. Yan Zhao
NH4+ Deprotonation at Interfaces Induced Reversible H3O+/NH4+ Co‐insertion/Extraction

Article • Angewandte Chemie, February 2023, Wiley

Prof. Yan Zhao
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
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
Photothermal bleaching of nickel dithiolene for bright multi-colored 3D printed parts

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

Prof. Yan Zhao
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
A highly efficient high-entropy metal hydroxymethylate electrocatalyst for oxygen evolution reaction

Article • Chemical Engineering Journal, February 2023, Elsevier

Prof. Yan Zhao
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
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
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
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
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
Constructing Bimetallic Heterostructure as Anodes for Sodium Storage with Superior Stability and High Capacity

Article • January 2023, Elsevier

Prof. Yan Zhao
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
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
Tailoring Activity of Iron Phthalocyanine by Edge-Nitrogen Sites Induced Electronic Delocalization

Article • January 2023, Elsevier

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

Article • January 2023, Elsevier

Prof. Yan Zhao
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
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
Strategy to weaken the oxygen adsorption on single-atom catalysts towards oxygen-involved reactions

Article • Materials Today Advances, December 2022, Elsevier

Prof. Yan Zhao
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
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
Operando Observation of Coupled Discontinuous-Continuous Transitions in Ion-Stabilized Intercalation Cathodes

Article • Batteries, November 2022, MDPI AG

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

Article • Small, November 2022, Wiley

Prof. Yan Zhao
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
Machine learning for battery research

Article • Journal of Power Sources, November 2022, Elsevier

Prof. Yan Zhao
Guided lithium nucleation and growth on lithiophilic tin-decorated copper substrate

Article • Journal of Energy Chemistry, November 2022, Elsevier

Prof. Yan Zhao
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
High voltage and robust lithium metal battery enabled by highly-fluorinated interphases

Article • Energy Storage Materials, October 2022, Elsevier

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

Article • Advanced Functional Materials, July 2022, Wiley

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

Article • Advanced Functional Materials, July 2022, Wiley

Prof. Yan Zhao
Bioinspired mechanically interlocking holey graphene@SiO2 anode

Article • Interdisciplinary Materials, July 2022, Wiley

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

Article • Chemical Engineering Journal, July 2022, Elsevier

Prof. Yan Zhao
Stereoconvergent and stepwise 1,3-dipolar cycloadditions of nitrile oxides and nitrile imines

Article • Chinese Chemical Letters, June 2022, Elsevier

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

Article • Science Bulletin, June 2022, Elsevier

Prof. Yan Zhao
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
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
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
Toward enhanced alkaline hydrogen electrocatalysis with transition metal-functionalized nitrogen-doped carbon supports

Article • Chinese Journal of Catalysis, May 2022, Elsevier

Prof. Yan Zhao
Large‐Scale Integration of Zinc Metasilicate Interface Layer Guiding Well‐Regulated Zn Deposition

Article • Advanced Materials, April 2022, Wiley

Prof. Yan Zhao
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
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
Ligand Modulation of Active Sites to Promote Electrocatalytic Oxygen Evolution

Article • Advanced Materials, April 2022, Wiley

Prof. Yan Zhao
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
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
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
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
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
Electronic Localization Derived Excellent Stability of Li Metal Anode with Ultrathin Alloy

Article • Advanced Science, February 2022, Wiley

Prof. Yan Zhao
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
Tunable Ru‐Ru2P heterostructures with charge redistribution for efficient pH‐universal hydrogen evolution

Article • InfoMat, January 2022, Wiley

Prof. Yan Zhao
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
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
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
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
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
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
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
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
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
Interfacial gliding-driven lattice oxygen release in layered cathodes

Article • Cell Reports Physical Science, January 2022, Elsevier

Prof. Yan Zhao
Low-coordinated cobalt arrays for efficient hydrazine electrooxidation

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

Prof. Yan Zhao
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
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
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
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
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
Development of a curcumin-based antifouling and anticorrosion sustainable polybenzoxazine resin composite coating

Article • Composites Part B Engineering, November 2021, Elsevier

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

Article • Nano Energy, October 2021, Elsevier

Prof. Yan Zhao
Gradient sulfur fixing separator with catalytic ability for stable lithium sulfur battery

Article • Chemical Engineering Journal, October 2021, Elsevier

Prof. Yan Zhao
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
Density Functional Theory for Electrocatalysis

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

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

Article • Electrochimica Acta, July 2021, Elsevier

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

Article • ChemSusChem, June 2021, Wiley

Prof. Yan Zhao
Atomistic Modeling of PEDOT:PSS Complexes II: Force Field Parameterization

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

Prof. Yan Zhao
Phosphorus-doped thick carbon electrode for high-energy density and long-life supercapacitors

Article • Chemical Engineering Journal, June 2021, Elsevier

Prof. Yan Zhao
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
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
Quicker and More Zn2+ Storage Predominantly from the Interface

Article • Advanced Materials, May 2021, Wiley

Prof. Yan Zhao
Rationally design lithiophilic surfaces toward high−energy Lithium metal battery

Article • Energy Storage Materials, May 2021, Elsevier

Prof. Yan Zhao
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
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
Atomistic Modeling of PEDOT:PSS Complexes I: DFT Benchmarking

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

Prof. Yan Zhao
Interface cation migration kinetics induced oxygen release heterogeneity in layered lithium cathodes

Article • Energy Storage Materials, April 2021, Elsevier

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

Article • Computational Materials Science, April 2021, Elsevier

Prof. Yan Zhao
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
Niobium oxyphosphate nanosheet assembled two-dimensional anode material for enhanced lithium storage

Article • Journal of Energy Chemistry, February 2021, Elsevier

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

Article • Applied Surface Science, December 2020, Elsevier

Prof. Yan Zhao
Multilayer stabilization for fabricating high-loading single-atom catalysts

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

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

Article • Nano Energy, November 2020, Elsevier

Prof. Yan Zhao
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
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
Heterostructure Design in Bimetallic Phthalocyanine Boosts Oxygen Reduction Reaction Activity and Durability

Article • Advanced Functional Materials, September 2020, Wiley

Prof. Yan Zhao
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
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
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
Facet‐Dependent Oxygen Reduction Reaction Activity on the Surfaces of Co3O4

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

Prof. Yan Zhao
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
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
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
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
Gas Adsorption Investigation on SiGe Monolayer: A First-Principle Calculation

Article • Sensors, May 2020, MDPI AG

Prof. Yan Zhao
NWChem: Past, present, and future

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

Prof. Yan Zhao, Professor Martin Zacharias
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
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
Multi‐coefficients correlation methods

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

Prof. Yan Zhao
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
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
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
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
Electronic Structure and Optical Properties of YAlN: A First‐Principles Study

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

Prof. Yan Zhao
Multistep Reaction Pathway for CO2 Reduction on Hydride‐Capped Si Nanosheets

Article • ChemCatChem, January 2020, Wiley

Prof. Yan Zhao
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
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
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
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
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
Density Functional Theory for Battery Materials

Article • Energy & Environmental Materials, December 2019, Wiley

Prof. Yan Zhao
Uniform zeolitic imidazolate framework coating via in situ recoordination for efficient polysulfide trapping

Article • Energy Storage Materials, December 2019, Elsevier

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

Article • Small, June 2019, Wiley

Prof. Yan Zhao
Identification of Phase Control of Carbon‐Confined Nb2O5 Nanoparticles toward High‐Performance Lithium Storage

Article • Advanced Energy Materials, March 2019, Wiley

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

Article • Nano Energy, March 2019, Elsevier

Prof. Yan Zhao
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
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
Lithiophilic-lithiophobic gradient interfacial layer for a highly stable lithium metal anode

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

Prof. Yan Zhao
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
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
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
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
Extrapolation of high-order correlation energies: the WMS model

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

Prof. Yan Zhao
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
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
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
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
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
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
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
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
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
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
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
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
Applications and validations of the Minnesota density functionals

Article • Chemical Physics Letters, January 2011, Elsevier

Prof. Yan Zhao
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Comment on “More accurate generalized gradient approximation for solids”

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

Prof. Yan Zhao
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
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
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
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
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
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
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
Density Functionals with Broad Applicability in Chemistry

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

Prof. Yan Zhao
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
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
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
Size-Selective Supramolecular Chemistry in a Hydrocarbon Nanoring

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

Prof. Yan Zhao
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
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
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
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
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
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
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
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
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
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
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
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
Assessment of Model Chemistries for Noncovalent Interactions

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

Prof. Yan Zhao
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
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
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
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
Density Functionals for Inorganometallic and Organometallic Chemistry

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

Prof. Yan Zhao
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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

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