All Stories

  1. Theoretical simulation of the STM and Raman images of phthalocyanine and deprotonated phthalocyanine molecules

    Article • Physical Review B, September 2025, American Physical Society (APS)

    Dr Sai Duan

  2. Unveiling the Angstrom-Scale Interfacial Electron Spillover through the Metal/Electrolyte Interface

    Article • Journal of the American Chemical Society, August 2025, American Chemical Society (ACS)

    Dr Sai Duan

  3. Reconstructing Pristine Molecular Orbitals from Scanning Tunneling Microscope Images via Artificial Intelligence Approaches

    Article • JACS Au, June 2025, American Chemical Society (ACS)

    Dr Sai Duan

  4. First-Principles Insights into the Effect of Spin-Insulating Substrates on Molecular Kondo States

    Article • The Journal of Physical Chemistry Letters, May 2025, American Chemical Society (ACS)

    Dr Sai Duan

  5. Ultrastable supported oxygen evolution electrocatalyst formed by ripening-induced embedding

    Article • Science, February 2025, American Association for the Advancement of Science

    Dr Sai Duan

  6. Surface-enhanced Raman spectroscopy: a half-century historical perspective

    Article • Chemical Society Reviews, January 2025, Royal Society of Chemistry

    Professor Volker Deckert, Dr Sai Duan

  7. Extracting Thermodynamic Properties of Carbyne from Tip-Enhanced Raman Scattering Images

    Article • The Journal of Physical Chemistry Letters, October 2024, American Chemical Society (ACS)

    Dr Sai Duan

  8. Mapping Hydrogen Positions along the Proton Transfer Pathway in an Organic Crystal by Computational X-ray Spectra

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

    Dr Sai Duan

  9. Mapping Hydrogen Positions along the Proton Transfer Pathway in an Organic Crystal by Computational X-ray Spectra

    Article • February 2024, American Chemical Society (ACS)

    Dr Sai Duan

  10. Theoretical and computational methods for tip- and surface-enhanced Raman scattering

    Article • Chemical Society Reviews, January 2024, Royal Society of Chemistry

    Dr Sai Duan

  11. Accurate Simulations of Scanning Tunneling Microscope: Both Tip and Substrate States Matter

    Article • The Journal of Physical Chemistry Letters, July 2023, American Chemical Society (ACS)

    Dr Sai Duan

  12. Direct characterization of shear phonons in layered materials by mechano-Raman spectroscopy

    Article • Nature Precedings, March 2023, Springer Science + Business Media

    Dr Sai Duan

  13. Pyridinic Nitrogen Modification for Selective Acetylenic Homocoupling on Au(111)

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

    Dr Sai Duan

  14. Exploiting the Momentum Distribution in Atomically Confined Plasmonic Fields by Inelastic Scatterings

    Article • The Journal of Physical Chemistry Letters, January 2023, American Chemical Society (ACS)

    Dr Sai Duan

  15. Revealing the interfacial water structure on a p-nitrobenzoic acid specifically adsorbed Au(111) surface

    Article • Chemical Science, January 2023, Royal Society of Chemistry

    Dr Sai Duan

  16. A General Framework of Scanning Tunneling Microscopy Based on Bardeen’s Approximation for Isolated Molecules

    Article • JACS Au, December 2022, American Chemical Society (ACS)

    Dr Sai Duan

  17. Optical Images of Molecular Vibronic Couplings from Tip-Enhanced Fluorescence Excitation Spectroscopy

    Article • JACS Au, December 2021, American Chemical Society (ACS)

    Dr Sai Duan

  18. Electric Field Controlled Single-Molecule Optical Switch by Through-Space Charge Transfer State

    Article • The Journal of Physical Chemistry Letters, September 2021, American Chemical Society (ACS)

    Dr Sai Duan

  19. Structural Exploration of Multilayered Ionic Liquid/Ag Electrode Interfaces by Atomic Force Microscopy and Surface‐Enhanced Raman Spectroscopy

    Article • ChemElectroChem, December 2020, Wiley

    Dr Sai Duan

  20. Revisiting the Acetaldehyde Oxidation Reaction on a Pt Electrode by High-Sensitivity and Wide-Frequency Infrared Spectroscopy

    Article • The Journal of Physical Chemistry Letters, September 2020, American Chemical Society (ACS)

    Dr Sai Duan

  21. Harvesting of surface plasmon polaritons: Role of the confinement factor

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

    Dr Sai Duan

  22. Observation of inhomogeneous plasmonic field distribution in a nanocavity

    Article • Nature Nanotechnology, August 2020, Springer Science + Business Media

    Dr Sai Duan

  23. Real-time detection of single-molecule reaction by plasmon-enhanced spectroscopy

    Article • Science Advances, June 2020, American Association for the Advancement of Science

    Dr Sai Duan

  24. Selective Catalytic Dehydrogenative Oxidation of Bio‐Polyols to Lactic Acid

    Article • Angewandte Chemie, June 2020, Wiley

    Dr Sai Duan

  25. Structural Phase Transitions of Molecular Self-Assembly Driven by Nonbonded Metal Adatoms

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

    Dr Sai Duan

  26. Microphotoelectrochemical Surface-Enhanced Raman Spectroscopy: Toward Bridging Hot-Electron Transfer with a Molecular Reaction

    Article • Journal of the American Chemical Society, April 2020, American Chemical Society (ACS)

    Dr Sai Duan

  27. Identification of Water Hexamer on Cu(111) Surfaces

    Article • Journal of the American Chemical Society, March 2020, American Chemical Society (ACS)

    Dr Sai Duan

  28. Core–Shell Nanostructure-Enhanced Raman Spectroscopy for Surface Catalysis

    Article • Accounts of Chemical Research, February 2020, American Chemical Society (ACS)

    Dr Sai Duan

  29. Exceeding the volcano relationship in oxygen reduction/evolution reactions using single-atom-based catalysts with dual-active-sites

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

    Dr Sai Duan

  30. Finding the true pathway for reversible isomerization of a single azobenzene molecule tumbling on Au(111) surface

    Article • Nanoscale, January 2020, Royal Society of Chemistry

    Dr Sai Duan

  31. Effects of Plasmon Modes on Resonant Raman Images of a Single Molecule

    Article • The Journal of Physical Chemistry Letters, December 2019, American Chemical Society (ACS)

    Dr Sai Duan

  32. Bistability for CO Oxidation: An Understanding from Extended Phenomenological Kinetics Simulations

    Article • ACS Catalysis, November 2019, American Chemical Society (ACS)

    Dr Sai Duan

  33. Optomagnetic Effect Induced by Magnetized Nanocavity Plasmon

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

    Dr Sai Duan

  34. Atomically dispersed platinum supported on curved carbon supports for efficient electrocatalytic hydrogen evolution

    Article • Nature Energy, June 2019, Springer Science + Business Media

    Dr Sai Duan

  35. Monitoring Hydrogen/Deuterium Tautomerization in Transient Isomers of Single Porphine by Highly Localized Plasmonic Field

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

    Dr Sai Duan

  36. Numerical investigations on the electromagnetic enhancement effect to tip-enhanced Raman scattering and fluorescence processes

    Article • Journal of Physics Condensed Matter, February 2019, Institute of Physics Publishing

    Dr Sai Duan

  37. Mechanism for the Extremely Efficient Sensitization of Yb3+Luminescence in CsPbCl3 Nanocrystals

    Article • The Journal of Physical Chemistry Letters, January 2019, American Chemical Society (ACS)

    Dr Sai Duan

  38. Overtone Vibrational Transition-Induced Lanthanide Excited-State Quenching in Yb3+/Er3+-Doped Upconversion Nanocrystals

    Article • ACS Nano, November 2018, American Chemical Society (ACS)

    Dr Sai Duan

  39. Beyond Mean-Field Microkinetics: Toward Accurate and Efficient Theoretical Modeling in Heterogeneous Catalysis

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

    Neil Qiang Su, Dr Sai Duan

  40. Theoretical modeling of tip-enhanced resonance Raman images of switchable azobenzene molecules on Au(111)

    Article • Nanoscale, January 2018, Royal Society of Chemistry

    Dr Sai Duan

  41. Gauge invariant theory for super high resolution Raman images

    Article • The Journal of Chemical Physics, May 2017, American Institute of Physics

    Dr Sai Duan

  42. Theoretical simulations for vibrationally-resolved absorption spectra of naphthalenediimide cyclophane derivatives.

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, April 2017, Elsevier

    Dr Sai Duan

  43. Lighting up long-range charge-transfer states by a localized plasmonic field

    Article • Nanoscale, January 2017, Royal Society of Chemistry

    Dr Sai Duan

  44. Identifying the structure of 4-chlorophenyl isocyanide adsorbed on Au(111) and Pt(111) surfaces by first-principles simulations of Raman spectra

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Sai Duan

  45. Potential-Induced Phase Transition of <i>N</i>-Isobutyryl-L-cysteine Monolayers on Au (111) Surfaces

    Article • Acta Physico-Chimica Sinica, January 2017, Elsevier

    Dr Sai Duan

  46. Theoretical modeling of surface and tip-enhanced Raman spectroscopies

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, December 2016, Wiley

    Dr Sai Duan

  47. Theory for Modeling of High Resolution Resonant and Nonresonant Raman Images

    Article • Journal of Chemical Theory and Computation, September 2016, American Chemical Society (ACS)

    Dr Sai Duan

  48. Probing the Electronic Structure of Heterogeneous Metal Interfaces by Transition Metal Shelled Gold Nanoparticle-Enhanced Raman Spectroscopy

    Article • The Journal of Physical Chemistry C, September 2016, American Chemical Society (ACS)

    Dr Sai Duan

  49. Optical Excitation in Donor–Pt–Acceptor Complexes: Role of the Structure

    Article • The Journal of Physical Chemistry A, May 2016, American Chemical Society (ACS)

    Dr Sai Duan

  50. Quasi-Analytical Approach for Modeling of Surface-Enhanced Raman Scattering

    Article • The Journal of Physical Chemistry C, December 2015, American Chemical Society (ACS)

    Dr Sai Duan

  51. Rücktitelbild: Visualization of Vibrational Modes in Real Space by Tip-Enhanced Non-Resonant Raman Spectroscopy (Angew. Chem. 3/2016)

    Article • Angewandte Chemie, December 2015, Wiley

    Dr Sai Duan

  52. Back Cover: Visualization of Vibrational Modes in Real Space by Tip-Enhanced Non-Resonant Raman Spectroscopy (Angew. Chem. Int. Ed. 3/2016)

    Article • Angewandte Chemie, December 2015, Wiley

    Dr Sai Duan

  53. Visualization of Vibrational Modes in Real Space by Tip-Enhanced Non-Resonant Raman Spectroscopy

    Article • Angewandte Chemie, November 2015, Wiley

    Dr Sai Duan

  54. Visualization of Vibrational Modes in Real Space by Tip-Enhanced Non-Resonant Raman Spectroscopy

    Article • Angewandte Chemie, November 2015, Wiley

    Dr Sai Duan

  55. Significant Contributions of the Albrecht’sATerm to Nonresonant Raman Scattering Processes

    Article • Journal of Chemical Theory and Computation, November 2015, American Chemical Society (ACS)

    Dr Sai Duan

  56. Theoretical Modeling of Plasmon-Enhanced Raman Images of a Single Molecule with Subnanometer Resolution

    Article • Journal of the American Chemical Society, August 2015, American Chemical Society (ACS)

    Dr Sai Duan

  57. Molecular Design to Enhance the Thermal Stability of a Photo Switchable Molecular Junction Based on Dimethyldihydropyrene and Cyclophanediene Isomerization

    Article • The Journal of Physical Chemistry C, May 2015, American Chemical Society (ACS)

    Dr Sai Duan

  58. Vibrational identification for conformations of trans-1,2-bis (4-pyridyl) ethylene in gold molecular junctions

    Article • Chemical Physics, May 2015, Elsevier

    Dr Sai Duan

  59. Infrared spectra of small anionic water clusters from density functional theory and wavefunction theory calculations

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Sai Duan

  60. The effect of Duschinsky rotation on charge transport properties of molecular junctions in the sequential tunneling regime

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Sai Duan

  61. Theoretical simulations of potential of zero charge for a Pt(111) electrode immersed in electrolyte solution with medium concentra-tions at room temperature

    Article • Scientia Sinica Chimica, January 2015, Science China Press., Co. Ltd.

    Dr Sai Duan

  62. Feasible Catalytic Strategy for Writing Conductive Nanoribbons on a Single-Layer Graphene Fluoride

    Article • The Journal of Physical Chemistry C, October 2014, American Chemical Society (ACS)

    Dr Sai Duan

  63. Aggregation-induced chiral symmetry breaking of a naphthalimide–cyanostilbene dyad

    Article • Physical Chemistry Chemical Physics, September 2014, Royal Society of Chemistry

    Dr Sai Duan

  64. Roles of Plasmonic Excitation and Protonation on Photoreactions ofp-Aminobenzenethiol on Ag Nanoparticles

    Article • The Journal of Physical Chemistry C, April 2014, American Chemical Society (ACS)

    Dr Sai Duan

  65. Tuning electronic and magnetic properties of armchair|zigzag hybrid graphene nanoribbons by the choice of supercell model of grain boundaries

    Article • Journal of Applied Physics, March 2014, American Institute of Physics

    Dr Sai Duan

  66. The Realistic Domain Structure of As-Synthesized Graphene Oxide from Ultrafast Spectroscopy

    Article • Journal of the American Chemical Society, August 2013, American Chemical Society (ACS)

    Dr Sai Duan

  67. Oxidation Mechanism of Si(111)-7 × 7 by Water: A Theoretical Study

    Article • The Journal of Physical Chemistry C, August 2013, American Chemical Society (ACS)

    Dr Sai Duan

  68. Density functional theory study on the adsorption and decomposition of the formic acid catalyzed by highly active mushroom-like Au@Pd@Pt tri-metallic nanoparticles

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Sai Duan

  69. Thermal effects on electronic properties of CO/Pt(111) in water

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Sai Duan

  70. Hybrid molecular dynamics and first-principles study on the work function of a Pt(111) electrode immersed in aqueous solution at room temperature

    Article • Physical Review B, July 2012, American Physical Society (APS)

    Dr Sai Duan

  71. Molecular polarization bridging physical and chemical enhancements in surface enhanced Raman scattering

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

    Dr Sai Duan

  72. A density functional theory approach to mushroom-like platinum clusters on palladium-shell over Au core nanoparticles for high electrocatalytic activity

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

    Dr Sai Duan

  73. Tailoring Au-core Pd-shell Pt-cluster nanoparticles for enhanced electrocatalytic activity

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

    Dr Sai Duan

  74. Structures of Water Molecules Adsorbed on a Gold Electrode under Negative Potentials

    Article • The Journal of Physical Chemistry C, March 2010, American Chemical Society (ACS)

    Dr Sai Duan

  75. SERS and DFT study of water on metal cathodes of silver, gold and platinum nanoparticles

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Dr Sai Duan

  76. Epitaxial Growth of Heterogeneous Metal Nanocrystals: From Gold Nano-octahedra to Palladium and Silver Nanocubes

    Article • Journal of the American Chemical Society, June 2008, American Chemical Society (ACS)

    Dr Sai Duan

  77. Chemical Enhancement Effects in SERS Spectra:  A Quantum Chemical Study of Pyridine Interacting with Copper, Silver, Gold and Platinum Metals

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

    Dr Sai Duan

  78. Theoretical Study of Binding Interactions and Vibrational Raman Spectra of Water in Hydrogen-Bonded Anionic Complexes:  (H2O)n-(n= 2 and 3), H2O···X-(X = F, Cl, Br, and I), and H2O···M-(M = Cu, Ag, and Au)

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

    Dr Sai Duan

  79. Effect of Intrinsic Properties of Metals on the Adsorption Behavior of Molecules:  Benzene Adsorption on Pt Group Metals

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

    Dr Sai Duan

  80. Orientation Change of Adsorbed Pyrazine on Roughened Rhodium Electrodes as Probed by Surface-Enhanced Raman Spectroscopy

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

    Dr Sai Duan

  81. Density functional theory study of surface-enhanced Raman scattering spectra of pyridine adsorbed on noble and transition metal surfaces

    Article • Journal of Raman Spectroscopy, January 2005, Wiley

    Dr Sai Duan